Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_methanol.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_methanol.log Initial command: /opt/g16/l1.exe "/tmp/Gau-127085.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= 127087. 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 10-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=methanol) ---------------------------------------------------------------------- 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=3,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=3/2; 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=3,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=3/2; 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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 = 0.01083 SCF Done: E(RB3LYP) = -1795.44336678 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92408 -24.72489 -24.71684 -19.15274 -14.43712 Alpha occ. eigenvalues -- -14.37629 -14.34423 -14.34391 -14.33880 -10.28951 Alpha occ. eigenvalues -- -10.28646 -10.27645 -10.26587 -10.26444 -10.24835 Alpha occ. eigenvalues -- -10.24536 -10.24074 -10.23892 -10.23800 -10.22918 Alpha occ. eigenvalues -- -10.22359 -10.21924 -10.21664 -10.21581 -10.21185 Alpha occ. eigenvalues -- -10.20893 -10.20838 -10.20836 -10.20470 -10.20273 Alpha occ. eigenvalues -- -10.18117 -7.98521 -5.94898 -5.94542 -5.94262 Alpha occ. eigenvalues -- -1.23218 -1.22955 -1.09293 -1.03690 -0.97601 Alpha occ. eigenvalues -- -0.91773 -0.91525 -0.87906 -0.87815 -0.85588 Alpha occ. eigenvalues -- -0.82500 -0.80778 -0.79912 -0.77252 -0.76622 Alpha occ. eigenvalues -- -0.76514 -0.74632 -0.72961 -0.67437 -0.65843 Alpha occ. eigenvalues -- -0.64050 -0.63967 -0.63809 -0.62711 -0.61002 Alpha occ. eigenvalues -- -0.60216 -0.59011 -0.56581 -0.56148 -0.54798 Alpha occ. eigenvalues -- -0.54201 -0.53664 -0.51988 -0.51747 -0.49939 Alpha occ. eigenvalues -- -0.49579 -0.48566 -0.47766 -0.47611 -0.46721 Alpha occ. eigenvalues -- -0.46605 -0.45841 -0.45246 -0.44804 -0.44342 Alpha occ. eigenvalues -- -0.43896 -0.43663 -0.43386 -0.43143 -0.42616 Alpha occ. eigenvalues -- -0.41517 -0.40592 -0.40236 -0.39338 -0.38915 Alpha occ. eigenvalues -- -0.37944 -0.37702 -0.37240 -0.36959 -0.36726 Alpha occ. eigenvalues -- -0.36397 -0.36124 -0.35956 -0.35374 -0.34990 Alpha occ. eigenvalues -- -0.33806 -0.32820 -0.30576 -0.29873 -0.29586 Alpha occ. eigenvalues -- -0.29230 -0.28487 -0.27793 -0.27391 -0.27162 Alpha occ. eigenvalues -- -0.26484 -0.25100 -0.23039 Alpha virt. eigenvalues -- -0.06635 -0.03287 -0.01830 -0.01623 -0.00887 Alpha virt. eigenvalues -- -0.00678 0.00817 0.02773 0.03344 0.03889 Alpha virt. eigenvalues -- 0.07645 0.08185 0.09434 0.10121 0.10325 Alpha virt. eigenvalues -- 0.11921 0.12110 0.12321 0.13141 0.13973 Alpha virt. eigenvalues -- 0.14128 0.14392 0.14661 0.14903 0.15978 Alpha virt. eigenvalues -- 0.16463 0.16770 0.16978 0.17542 0.17600 Alpha virt. eigenvalues -- 0.18136 0.19183 0.19274 0.20133 0.20645 Alpha virt. eigenvalues -- 0.20815 0.21529 0.21955 0.23021 0.23761 Alpha virt. eigenvalues -- 0.24396 0.24738 0.25330 0.26233 0.26891 Alpha virt. eigenvalues -- 0.28363 0.29460 0.29601 0.30316 0.31493 Alpha virt. eigenvalues -- 0.32353 0.32619 0.33734 0.34574 0.35857 Alpha virt. eigenvalues -- 0.36727 0.37392 0.37915 0.39418 0.39610 Alpha virt. eigenvalues -- 0.42193 0.42879 0.43849 0.44095 0.47295 Alpha virt. eigenvalues -- 0.47873 0.48937 0.49193 0.50004 0.50747 Alpha virt. eigenvalues -- 0.51098 0.51576 0.51651 0.52229 0.53313 Alpha virt. eigenvalues -- 0.53412 0.53652 0.53884 0.54116 0.55309 Alpha virt. eigenvalues -- 0.55877 0.56232 0.56321 0.57252 0.57441 Alpha virt. eigenvalues -- 0.57814 0.57979 0.58277 0.58691 0.59229 Alpha virt. eigenvalues -- 0.59489 0.59825 0.60678 0.61190 0.61503 Alpha virt. eigenvalues -- 0.62379 0.63367 0.63682 0.64358 0.64478 Alpha virt. eigenvalues -- 0.64722 0.64853 0.65073 0.65447 0.66591 Alpha virt. eigenvalues -- 0.67333 0.68487 0.69785 0.69973 0.71277 Alpha virt. eigenvalues -- 0.71540 0.72642 0.73254 0.73682 0.74631 Alpha virt. eigenvalues -- 0.75834 0.76474 0.77235 0.77386 0.77767 Alpha virt. eigenvalues -- 0.78233 0.78718 0.78835 0.79525 0.79829 Alpha virt. eigenvalues -- 0.80366 0.80898 0.81452 0.81829 0.82473 Alpha virt. eigenvalues -- 0.82759 0.82982 0.83276 0.84388 0.85091 Alpha virt. eigenvalues -- 0.85818 0.85953 0.86670 0.86940 0.87217 Alpha virt. eigenvalues -- 0.87846 0.88281 0.88863 0.89276 0.90461 Alpha virt. eigenvalues -- 0.91506 0.92140 0.93129 0.93808 0.94319 Alpha virt. eigenvalues -- 0.94643 0.95042 0.96273 0.97166 0.97641 Alpha virt. eigenvalues -- 0.97951 0.98629 0.99367 1.00646 1.01276 Alpha virt. eigenvalues -- 1.02676 1.03998 1.04410 1.06107 1.07871 Alpha virt. eigenvalues -- 1.09697 1.10680 1.11471 1.12194 1.13121 Alpha virt. eigenvalues -- 1.13943 1.14383 1.15621 1.16197 1.16783 Alpha virt. eigenvalues -- 1.17832 1.18544 1.20132 1.20924 1.21276 Alpha virt. eigenvalues -- 1.22056 1.22551 1.24869 1.25670 1.26639 Alpha virt. eigenvalues -- 1.27161 1.27505 1.29605 1.29921 1.31284 Alpha virt. eigenvalues -- 1.31722 1.33034 1.33875 1.34811 1.35297 Alpha virt. eigenvalues -- 1.35521 1.36596 1.36820 1.37208 1.37395 Alpha virt. eigenvalues -- 1.38012 1.38365 1.38807 1.39906 1.40600 Alpha virt. eigenvalues -- 1.41735 1.42695 1.43067 1.43761 1.44816 Alpha virt. eigenvalues -- 1.45734 1.46732 1.47388 1.48229 1.49299 Alpha virt. eigenvalues -- 1.50573 1.51096 1.52221 1.52598 1.54234 Alpha virt. eigenvalues -- 1.55668 1.57541 1.58787 1.61896 1.62531 Alpha virt. eigenvalues -- 1.63955 1.65198 1.66996 1.67735 1.69674 Alpha virt. eigenvalues -- 1.71213 1.72130 1.73735 1.74238 1.74971 Alpha virt. eigenvalues -- 1.75614 1.75995 1.76821 1.77175 1.78464 Alpha virt. eigenvalues -- 1.79204 1.79830 1.80264 1.80934 1.81074 Alpha virt. eigenvalues -- 1.81367 1.82345 1.83937 1.84388 1.85155 Alpha virt. eigenvalues -- 1.86092 1.87285 1.88155 1.89002 1.90046 Alpha virt. eigenvalues -- 1.90829 1.91190 1.91375 1.92453 1.92553 Alpha virt. eigenvalues -- 1.93110 1.93227 1.93991 1.94747 1.95568 Alpha virt. eigenvalues -- 1.96279 1.96401 1.96997 1.97226 1.98973 Alpha virt. eigenvalues -- 1.99389 2.00161 2.01794 2.02635 2.04226 Alpha virt. eigenvalues -- 2.04625 2.05148 2.05627 2.06182 2.07287 Alpha virt. eigenvalues -- 2.07524 2.08739 2.09734 2.10277 2.11068 Alpha virt. eigenvalues -- 2.11448 2.12135 2.13610 2.14344 2.15100 Alpha virt. eigenvalues -- 2.16360 2.17170 2.18807 2.20062 2.21412 Alpha virt. eigenvalues -- 2.22095 2.23211 2.23822 2.24835 2.25011 Alpha virt. eigenvalues -- 2.26247 2.26469 2.26994 2.27346 2.29248 Alpha virt. eigenvalues -- 2.29373 2.30145 2.30322 2.31270 2.32082 Alpha virt. eigenvalues -- 2.33763 2.34399 2.34929 2.36365 2.37153 Alpha virt. eigenvalues -- 2.37869 2.38948 2.39655 2.40044 2.40549 Alpha virt. eigenvalues -- 2.41177 2.43271 2.44639 2.45076 2.45927 Alpha virt. eigenvalues -- 2.47079 2.48063 2.48216 2.49228 2.49409 Alpha virt. eigenvalues -- 2.49867 2.51596 2.52673 2.53226 2.54965 Alpha virt. eigenvalues -- 2.55997 2.56333 2.56932 2.57468 2.57888 Alpha virt. eigenvalues -- 2.58226 2.58977 2.59372 2.60218 2.60721 Alpha virt. eigenvalues -- 2.61046 2.63113 2.64056 2.65011 2.65334 Alpha virt. eigenvalues -- 2.66734 2.67743 2.67992 2.68412 2.68987 Alpha virt. eigenvalues -- 2.70875 2.72026 2.74107 2.74738 2.75241 Alpha virt. eigenvalues -- 2.76224 2.77748 2.78335 2.79162 2.81297 Alpha virt. eigenvalues -- 2.82071 2.82924 2.83299 2.85942 2.87916 Alpha virt. eigenvalues -- 2.88752 2.90363 2.90485 2.92570 2.93493 Alpha virt. eigenvalues -- 2.95178 2.97082 3.00208 3.03057 3.04042 Alpha virt. eigenvalues -- 3.05158 3.05618 3.07520 3.09195 3.11545 Alpha virt. eigenvalues -- 3.12511 3.17080 3.17873 3.18848 3.19107 Alpha virt. eigenvalues -- 3.22878 3.24777 3.25290 3.29770 3.31157 Alpha virt. eigenvalues -- 3.34554 3.35268 3.38006 3.39397 3.44702 Alpha virt. eigenvalues -- 3.45801 3.46530 3.47006 3.48718 3.51006 Alpha virt. eigenvalues -- 3.53108 3.54621 3.55806 3.76864 3.77521 Alpha virt. eigenvalues -- 3.82366 3.94732 4.00779 4.03982 4.04987 Alpha virt. eigenvalues -- 4.07026 4.08610 4.12252 4.13227 4.14073 Alpha virt. eigenvalues -- 4.14853 4.17290 4.20511 4.26546 4.30046 Alpha virt. eigenvalues -- 4.33538 4.35534 4.39609 4.41403 4.41666 Alpha virt. eigenvalues -- 4.42520 4.46495 4.51193 4.56935 4.62386 Alpha virt. eigenvalues -- 4.62550 4.74042 4.83931 4.89315 5.28028 Alpha virt. eigenvalues -- 5.63128 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.392468 -0.000062 -0.000000 -0.000028 0.000012 -0.083832 2 F -0.000062 9.105423 -0.000001 0.000014 -0.000464 -0.000000 3 F -0.000000 -0.000001 9.082104 0.000000 -0.000000 -0.000000 4 O -0.000028 0.000014 0.000000 8.229945 -0.005081 0.003584 5 N 0.000012 -0.000464 -0.000000 -0.005081 6.702871 0.000014 6 N -0.083832 -0.000000 -0.000000 0.003584 0.000014 6.913428 7 N -0.000001 -0.000003 -0.000000 -0.017083 0.259685 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000015 -0.073911 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001315 0.000710 0.000000 0.218415 -0.034915 -0.003005 11 C -0.060475 -0.006284 -0.000000 -0.059431 0.003355 -0.059831 12 C 0.002149 -0.004007 -0.000000 -0.040933 0.239096 -0.004014 13 C -0.000147 -0.057572 0.000028 -0.050883 -0.006436 0.000069 14 C 0.003019 0.000089 -0.000000 -0.004158 -0.000071 -0.006791 15 C 0.283250 -0.000025 0.000000 -0.003314 0.000305 0.438073 16 C -0.000074 0.270542 0.003296 0.003025 -0.000365 -0.000000 17 C 0.000004 0.002903 0.003103 -0.007829 0.000934 0.000001 18 C -0.076016 -0.000000 -0.000000 0.000308 -0.000004 0.406470 19 C -0.000001 -0.037361 -0.038013 -0.000054 -0.000037 0.000000 20 C -0.000000 -0.000011 -0.041614 0.000884 0.000001 0.000000 21 C -0.000001 0.000044 0.000000 -0.000207 0.389266 -0.000000 22 C 0.307945 0.000000 0.000000 -0.000010 -0.000000 -0.108476 23 C -0.000000 0.002477 0.291373 -0.000013 0.000010 0.000000 24 C 0.004182 -0.000000 0.000000 0.000015 -0.000000 -0.062886 25 C 0.000000 -0.000000 0.000000 0.000267 -0.100966 -0.000000 26 C 0.000274 0.000000 0.000000 0.000000 0.000000 0.005086 27 C 0.000135 -0.000000 0.000000 -0.000075 0.000000 -0.010772 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000110 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000810 30 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000012 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001251 0.014152 0.000000 0.003253 -0.000009 0.003996 33 H -0.001055 0.000155 0.000000 -0.000435 -0.036421 0.002900 34 H 0.001460 0.013656 0.000000 0.003471 -0.032408 0.000164 35 H 0.000261 -0.000002 -0.000000 0.008310 -0.000002 0.007426 36 H -0.000195 0.000004 0.000000 -0.000352 -0.000001 0.000282 37 H 0.001312 -0.000000 0.000000 0.000221 0.000001 -0.000350 38 H 0.000014 0.000001 0.000000 0.282017 -0.008218 0.000033 39 H 0.000000 -0.000020 -0.000022 0.021943 0.000048 -0.000000 40 H 0.000000 -0.000510 -0.001741 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001073 0.000003 -0.000001 0.000000 42 H -0.000000 0.000344 0.000000 0.000001 -0.042006 -0.000000 43 H -0.030601 0.000000 -0.000000 -0.000000 0.000000 0.004526 44 H 0.000000 -0.000000 0.000000 0.000004 0.005241 -0.000000 45 H -0.000030 0.000000 0.000000 0.000000 -0.000000 -0.000010 46 H 0.000151 -0.000000 -0.000000 0.000341 -0.000000 0.019484 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 -0.001315 -0.060475 0.002149 2 F -0.000003 0.000002 0.000000 0.000710 -0.006284 -0.004007 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017083 -0.000015 -0.000000 0.218415 -0.059431 -0.040933 5 N 0.259685 -0.073911 0.000000 -0.034915 0.003355 0.239096 6 N 0.000003 0.000000 -0.000000 -0.003005 -0.059831 -0.004014 7 N 6.827939 -0.060528 0.000000 -0.000499 -0.000015 -0.053902 8 N -0.060528 6.744103 0.000000 -0.000164 0.000001 0.005132 9 N 0.000000 0.000000 6.734556 -0.000000 0.000000 0.000000 10 C -0.000499 -0.000164 -0.000000 4.918664 0.345021 0.332085 11 C -0.000015 0.000001 0.000000 0.345021 5.085622 -0.046833 12 C -0.053902 0.005132 0.000000 0.332085 -0.046833 5.019132 13 C -0.000809 -0.000327 -0.000000 0.278440 -0.059624 -0.060649 14 C -0.000001 -0.000000 -0.000000 -0.038075 0.360626 0.004758 15 C -0.000016 -0.000000 0.000000 -0.033452 0.321827 -0.007884 16 C -0.000022 -0.000043 0.000000 -0.051842 -0.000525 -0.005136 17 C 0.000598 -0.000069 -0.000000 -0.040999 -0.003103 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35 H -0.000000 -0.000000 0.000000 0.000181 -0.000000 -0.000000 36 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 37 H 0.000000 -0.000000 -0.000000 -0.000001 -0.000000 0.000000 38 H 0.000000 -0.000024 -0.000000 0.000008 0.000000 -0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000136 -0.000000 -0.000000 0.000000 0.000000 43 H 0.507378 -0.000000 0.002117 -0.000012 -0.000001 0.000000 44 H -0.000000 0.538525 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002117 -0.000000 0.584539 -0.000147 -0.005133 0.000016 46 H -0.000012 -0.000000 -0.000147 0.573577 0.000015 -0.005144 47 H -0.000001 0.000000 -0.005133 0.000015 0.570628 -0.000151 48 H 0.000000 0.000000 0.000016 -0.005144 -0.000151 0.572918 Mulliken charges: 1 1 S 0.258431 2 F -0.304195 3 F -0.297441 4 O -0.586119 5 N -0.259523 6 N -0.466258 7 N -0.323706 8 N -0.496397 9 N -0.533145 10 C 0.248063 11 C -0.097649 12 C -0.074306 13 C 0.030918 14 C -0.312370 15 C 0.064123 16 C 0.318066 17 C -0.128874 18 C 0.256999 19 C -0.194491 20 C -0.145461 21 C 0.284986 22 C -0.339817 23 C 0.355748 24 C 0.094966 25 C 0.228976 26 C -0.135244 27 C -0.123936 28 C -0.093800 29 C -0.088588 30 C 0.092774 31 C 0.253877 32 H 0.126025 33 H 0.165288 34 H 0.155207 35 H 0.134432 36 H 0.116594 37 H 0.116155 38 H 0.334264 39 H 0.123125 40 H 0.137102 41 H 0.124238 42 H 0.166350 43 H 0.166535 44 H 0.141451 45 H 0.119661 46 H 0.125922 47 H 0.131291 48 H 0.129757 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.258431 2 F -0.304195 3 F -0.297441 4 O -0.251856 5 N -0.259523 6 N -0.466258 7 N -0.323706 8 N -0.496397 9 N -0.533145 10 C 0.248063 11 C 0.028375 12 C 0.246189 13 C 0.030918 14 C 0.054811 15 C 0.064123 16 C 0.318066 17 C -0.005749 18 C 0.256999 19 C -0.057390 20 C -0.021224 21 C 0.451336 22 C -0.173282 23 C 0.355748 24 C 0.094966 25 C 0.370427 26 C -0.015583 27 C 0.001986 28 C 0.037491 29 C 0.041168 30 C 0.092774 31 C 0.253877 Electronic spatial extent (au): = 17493.0857 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3186 Y= -3.5022 Z= 5.3400 Tot= 8.3107 Quadrupole moment (field-independent basis, Debye-Ang): XX= -251.8818 YY= -190.7043 ZZ= -167.4425 XY= -6.6331 XZ= 25.8552 YZ= -5.6128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.5389 YY= 12.6385 ZZ= 35.9003 XY= -6.6331 XZ= 25.8552 YZ= -5.6128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -623.2782 YYY= 5.7577 ZZZ= -38.8866 XYY= 12.7160 XXY= -152.0827 XXZ= 224.1683 XZZ= -28.2699 YZZ= 14.3112 YYZ= -35.9679 XYZ= 23.7574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25690.4316 YYYY= -3117.8707 ZZZZ= -1947.1602 XXXY= -879.8064 XXXZ= 1630.2557 YYYX= 330.2344 YYYZ= 57.1804 ZZZX= 20.4023 ZZZY= 166.7044 XXYY= -3928.8724 XXZZ= -3395.3537 YYZZ= -827.6453 XXYZ= 118.3957 YYXZ= 58.0557 ZZXY= -61.0815 N-N= 3.079373168151D+03 E-N=-1.035961226315D+04 KE= 1.781584866528D+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 0.001160974 0.000603748 -0.001371838 2 9 -0.000390336 -0.000089553 -0.001524372 3 9 -0.002380155 -0.000325109 -0.000623843 4 8 0.001506562 0.001390157 -0.002027294 5 7 -0.001830758 0.001174890 0.000956003 6 7 0.000843738 0.000477351 -0.001811879 7 7 -0.000736182 0.001285114 0.000287801 8 7 -0.000206834 0.001269021 -0.001110979 9 7 0.001395600 0.000506112 -0.000659094 10 6 -0.001500672 -0.000850840 0.002355030 11 6 -0.000464169 -0.000001617 0.000467543 12 6 0.000098092 -0.001194502 0.000757077 13 6 0.000272660 0.000128455 -0.000564545 14 6 -0.000269634 -0.000095473 0.000485386 15 6 -0.001734788 -0.000896757 0.002319094 16 6 0.000355768 -0.000325719 0.001802681 17 6 0.000529936 -0.000015556 0.000297116 18 6 0.000301210 -0.000059090 0.000656239 19 6 -0.000666132 -0.000088874 -0.000062841 20 6 -0.000982752 0.000048526 -0.000802709 21 6 0.001425341 -0.004229379 0.002486364 22 6 -0.000026443 -0.000247111 0.000165513 23 6 0.003546044 0.000425718 0.001078252 24 6 -0.000695737 -0.000109958 0.000276633 25 6 0.001206895 0.001177687 -0.002797664 26 6 0.000573285 -0.000390350 0.001218686 27 6 0.000495189 0.000154393 -0.000245125 28 6 0.001177402 -0.000098288 0.000849339 29 6 -0.000321666 0.000651362 -0.002063148 30 6 -0.000171569 -0.000078964 0.000124189 31 6 -0.002420612 -0.000798431 0.000955605 32 1 0.000387523 0.000061475 -0.000525149 33 1 -0.000368550 0.000355213 0.000434023 34 1 0.000381958 0.000310507 -0.000321376 35 1 -0.000004944 -0.000490681 -0.000422581 36 1 0.000131159 -0.000043510 -0.000016179 37 1 -0.000115292 0.000146096 -0.000034313 38 1 -0.000796554 -0.000098481 -0.000223975 39 1 -0.000610008 0.000124858 -0.000336570 40 1 0.000101521 -0.000007926 0.000203258 41 1 0.000285684 0.000060866 -0.000193856 42 1 0.000322859 -0.000086780 -0.000048866 43 1 -0.000036287 -0.000082111 0.000212088 44 1 0.000092924 0.000064621 -0.000273425 45 1 0.000205216 0.000240721 -0.000349968 46 1 0.000744834 0.000317615 -0.000380385 47 1 -0.000405033 -0.000205710 0.000404228 48 1 -0.000407269 -0.000063739 -0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.004229379 RMS 0.000980533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003543820 RMS 0.000618582 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00242 0.00614 Eigenvalues --- 0.00947 0.01106 0.01147 0.01315 0.01537 Eigenvalues --- 0.01570 0.01576 0.01655 0.01655 0.01734 Eigenvalues --- 0.01901 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02111 0.02113 0.02128 0.02130 0.02131 Eigenvalues --- 0.02163 0.02170 0.02180 0.02182 0.02189 Eigenvalues --- 0.02196 0.02226 0.02228 0.02239 0.02305 Eigenvalues --- 0.02423 0.02468 0.02499 0.03687 0.04276 Eigenvalues --- 0.04765 0.04978 0.05397 0.05537 0.05620 Eigenvalues --- 0.05753 0.06224 0.06888 0.09375 0.12754 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16486 Eigenvalues --- 0.16894 0.16982 0.18368 0.22000 0.22034 Eigenvalues --- 0.22377 0.22963 0.23134 0.23505 0.23672 Eigenvalues --- 0.23972 0.24000 0.24617 0.24988 0.24992 Eigenvalues --- 0.24998 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.25788 0.27206 0.28251 Eigenvalues --- 0.28297 0.28554 0.31200 0.32238 0.34334 Eigenvalues --- 0.34417 0.34491 0.34578 0.34774 0.34868 Eigenvalues --- 0.35232 0.35386 0.35427 0.35440 0.35533 Eigenvalues --- 0.35561 0.35601 0.35641 0.35872 0.35878 Eigenvalues --- 0.36019 0.37433 0.40586 0.41114 0.41840 Eigenvalues --- 0.42388 0.42657 0.43730 0.44677 0.44755 Eigenvalues --- 0.46025 0.46103 0.46597 0.46692 0.46711 Eigenvalues --- 0.47090 0.47558 0.47625 0.48201 0.50254 Eigenvalues --- 0.51792 0.52147 0.53685 0.55984 0.57140 Eigenvalues --- 0.60150 0.65108 1.25380 RFO step: Lambda=-7.28193359D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08780362 RMS(Int)= 0.00252021 Iteration 2 RMS(Cart)= 0.00461477 RMS(Int)= 0.00000847 Iteration 3 RMS(Cart)= 0.00001142 RMS(Int)= 0.00000633 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00096 0.00000 -0.00325 -0.00325 3.34184 R2 3.26271 -0.00098 0.00000 -0.00341 -0.00342 3.25929 R3 2.57759 -0.00154 0.00000 -0.00296 -0.00296 2.57463 R4 2.54268 0.00248 0.00000 0.00442 0.00442 2.54711 R5 2.66779 0.00260 0.00000 0.00593 0.00593 2.67372 R6 1.84799 0.00004 0.00000 0.00008 0.00008 1.84807 R7 2.57324 0.00166 0.00000 0.00282 0.00282 2.57606 R8 2.75199 0.00054 0.00000 0.00145 0.00145 2.75344 R9 2.55070 -0.00217 0.00000 -0.00404 -0.00404 2.54665 R10 2.45109 0.00241 0.00000 0.00376 0.00376 2.45486 R11 2.61489 0.00150 0.00000 0.00328 0.00328 2.61817 R12 2.50900 -0.00090 0.00000 -0.00156 -0.00156 2.50744 R13 2.50273 0.00354 0.00000 0.00603 0.00603 2.50876 R14 2.56601 0.00137 0.00000 0.00282 0.00282 2.56883 R15 2.19914 0.00162 0.00000 0.00129 0.00129 2.20043 R16 2.97246 0.00066 0.00000 0.00255 0.00255 2.97501 R17 2.93909 0.00039 0.00000 0.00142 0.00142 2.94051 R18 2.91495 0.00010 0.00000 0.00034 0.00034 2.91529 R19 2.90944 0.00027 0.00000 0.00096 0.00096 2.91040 R20 2.85632 0.00073 0.00000 0.00234 0.00234 2.85866 R21 2.06770 -0.00062 0.00000 -0.00180 -0.00180 2.06590 R22 2.06366 -0.00024 0.00000 -0.00069 -0.00069 2.06296 R23 2.05889 -0.00053 0.00000 -0.00151 -0.00151 2.05738 R24 2.64102 0.00037 0.00000 0.00081 0.00081 2.64184 R25 2.64636 0.00052 0.00000 0.00118 0.00118 2.64754 R26 2.06043 0.00010 0.00000 0.00030 0.00030 2.06073 R27 2.06510 -0.00011 0.00000 -0.00031 -0.00031 2.06479 R28 2.06632 -0.00018 0.00000 -0.00052 -0.00052 2.06580 R29 2.62193 0.00001 0.00000 0.00000 0.00000 2.62193 R30 2.63489 0.00016 0.00000 0.00036 0.00036 2.63525 R31 2.04710 -0.00012 0.00000 -0.00034 -0.00034 2.04676 R32 2.59785 -0.00016 0.00000 -0.00047 -0.00047 2.59738 R33 2.78599 0.00013 0.00000 0.00037 0.00037 2.78636 R34 2.62685 -0.00006 0.00000 -0.00015 -0.00015 2.62670 R35 2.04646 0.00009 0.00000 0.00024 0.00024 2.04670 R36 2.62501 0.00002 0.00000 0.00002 0.00002 2.62503 R37 2.04818 0.00009 0.00000 0.00025 0.00025 2.04844 R38 2.04283 -0.00014 0.00000 -0.00039 -0.00039 2.04244 R39 2.04052 0.00015 0.00000 0.00040 0.00040 2.04092 R40 2.65668 0.00101 0.00000 0.00225 0.00225 2.65894 R41 2.65658 0.00131 0.00000 0.00291 0.00291 2.65949 R42 2.04273 0.00024 0.00000 0.00067 0.00067 2.04340 R43 2.62246 -0.00034 0.00000 -0.00070 -0.00070 2.62176 R44 2.05053 -0.00041 0.00000 -0.00116 -0.00116 2.04937 R45 2.62445 -0.00053 0.00000 -0.00113 -0.00113 2.62332 R46 2.04773 -0.00042 0.00000 -0.00117 -0.00117 2.04656 R47 2.65648 0.00103 0.00000 0.00232 0.00232 2.65880 R48 2.04966 -0.00011 0.00000 -0.00032 -0.00032 2.04934 R49 2.65456 0.00068 0.00000 0.00152 0.00152 2.65609 R50 2.04987 -0.00003 0.00000 -0.00010 -0.00010 2.04977 R51 2.70765 -0.00110 0.00000 -0.00269 -0.00269 2.70495 A1 1.55421 0.00108 0.00000 0.00332 0.00332 1.55753 A2 1.88035 -0.00048 0.00000 -0.00299 -0.00299 1.87735 A3 2.09895 -0.00033 0.00000 -0.00096 -0.00096 2.09799 A4 1.90495 0.00057 0.00000 0.00173 0.00172 1.90667 A5 2.27888 -0.00024 0.00000 -0.00062 -0.00062 2.27826 A6 1.96577 -0.00073 0.00000 -0.00156 -0.00155 1.96421 A7 1.79023 0.00146 0.00000 0.00495 0.00495 1.79518 A8 1.79080 0.00119 0.00000 0.00666 0.00665 1.79745 A9 1.87027 0.00075 0.00000 0.00663 0.00663 1.87690 A10 1.90410 -0.00027 0.00000 -0.00164 -0.00165 1.90245 A11 1.93188 -0.00045 0.00000 -0.00468 -0.00468 1.92720 A12 1.91944 -0.00023 0.00000 0.00008 0.00007 1.91951 A13 1.90703 -0.00029 0.00000 -0.00163 -0.00163 1.90540 A14 1.93022 0.00049 0.00000 0.00140 0.00140 1.93162 A15 1.94117 0.00034 0.00000 0.00451 0.00447 1.94564 A16 1.97544 0.00027 0.00000 0.00568 0.00565 1.98110 A17 1.85296 -0.00018 0.00000 -0.00367 -0.00366 1.84931 A18 1.91660 -0.00010 0.00000 0.00271 0.00266 1.91926 A19 1.90259 -0.00034 0.00000 -0.00775 -0.00775 1.89484 A20 1.87154 -0.00002 0.00000 -0.00260 -0.00259 1.86896 A21 1.95486 -0.00050 0.00000 -0.00199 -0.00199 1.95287 A22 1.89171 -0.00042 0.00000 -0.00638 -0.00637 1.88533 A23 1.87492 0.00037 0.00000 0.00368 0.00368 1.87860 A24 1.89069 0.00059 0.00000 0.00321 0.00319 1.89388 A25 1.94157 0.00021 0.00000 0.00343 0.00342 1.94499 A26 1.90925 -0.00028 0.00000 -0.00231 -0.00232 1.90694 A27 2.14895 -0.00044 0.00000 -0.00185 -0.00185 2.14709 A28 2.10690 0.00044 0.00000 0.00169 0.00169 2.10859 A29 2.02730 0.00000 0.00000 0.00015 0.00015 2.02745 A30 1.91999 0.00095 0.00000 0.00671 0.00670 1.92670 A31 1.93281 -0.00003 0.00000 -0.00044 -0.00044 1.93237 A32 1.91992 -0.00021 0.00000 -0.00182 -0.00182 1.91810 A33 1.90125 -0.00038 0.00000 -0.00135 -0.00135 1.89989 A34 1.89792 -0.00032 0.00000 -0.00150 -0.00150 1.89642 A35 1.89130 -0.00004 0.00000 -0.00175 -0.00176 1.88954 A36 1.97900 -0.00052 0.00000 -0.00150 -0.00150 1.97750 A37 2.10844 -0.00016 0.00000 -0.00104 -0.00106 2.10739 A38 2.19537 0.00068 0.00000 0.00229 0.00227 2.19764 A39 2.08094 -0.00000 0.00000 -0.00004 -0.00005 2.08090 A40 2.04026 0.00004 0.00000 0.00012 0.00011 2.04037 A41 2.16199 -0.00003 0.00000 -0.00009 -0.00009 2.16189 A42 2.13277 0.00006 0.00000 0.00046 0.00046 2.13323 A43 2.05302 0.00066 0.00000 0.00409 0.00408 2.05711 A44 2.09736 -0.00072 0.00000 -0.00451 -0.00452 2.09285 A45 1.99731 0.00023 0.00000 0.00095 0.00095 1.99825 A46 2.07256 0.00133 0.00000 0.00527 0.00527 2.07783 A47 2.21331 -0.00155 0.00000 -0.00621 -0.00621 2.20710 A48 2.04788 -0.00025 0.00000 -0.00119 -0.00119 2.04669 A49 2.11256 -0.00009 0.00000 -0.00074 -0.00074 2.11182 A50 2.12275 0.00034 0.00000 0.00193 0.00193 2.12468 A51 2.06996 -0.00046 0.00000 -0.00201 -0.00201 2.06795 A52 2.12265 -0.00012 0.00000 -0.00114 -0.00114 2.12151 A53 2.09058 0.00057 0.00000 0.00315 0.00315 2.09373 A54 1.93194 -0.00133 0.00000 -0.00541 -0.00542 1.92652 A55 2.14314 0.00039 0.00000 0.00100 0.00100 2.14415 A56 2.20809 0.00094 0.00000 0.00441 0.00441 2.21250 A57 1.92847 -0.00005 0.00000 -0.00122 -0.00122 1.92725 A58 2.10588 -0.00016 0.00000 -0.00053 -0.00053 2.10535 A59 2.24883 0.00021 0.00000 0.00174 0.00174 2.25057 A60 2.07020 -0.00020 0.00000 -0.00079 -0.00079 2.06941 A61 2.08652 -0.00048 0.00000 -0.00188 -0.00188 2.08464 A62 2.12646 0.00068 0.00000 0.00267 0.00267 2.12914 A63 2.12836 -0.00124 0.00000 -0.00500 -0.00500 2.12337 A64 2.08484 0.00115 0.00000 0.00454 0.00454 2.08938 A65 2.06998 0.00010 0.00000 0.00046 0.00046 2.07044 A66 2.00683 -0.00188 0.00000 -0.00790 -0.00790 1.99893 A67 2.12226 0.00077 0.00000 0.00285 0.00285 2.12510 A68 2.15409 0.00112 0.00000 0.00505 0.00505 2.15914 A69 2.11130 -0.00014 0.00000 -0.00051 -0.00051 2.11079 A70 2.09860 0.00029 0.00000 0.00164 0.00164 2.10025 A71 2.07326 -0.00015 0.00000 -0.00113 -0.00113 2.07213 A72 2.10886 0.00039 0.00000 0.00180 0.00180 2.11066 A73 2.07053 0.00062 0.00000 0.00413 0.00413 2.07466 A74 2.10380 -0.00100 0.00000 -0.00593 -0.00593 2.09787 A75 2.09464 -0.00052 0.00000 -0.00219 -0.00219 2.09245 A76 2.10087 -0.00035 0.00000 -0.00272 -0.00272 2.09815 A77 2.08767 0.00088 0.00000 0.00491 0.00491 2.09258 A78 2.09664 -0.00096 0.00000 -0.00427 -0.00427 2.09237 A79 2.09945 0.00006 0.00000 -0.00048 -0.00048 2.09897 A80 2.08709 0.00090 0.00000 0.00475 0.00475 2.09184 A81 2.08494 0.00115 0.00000 0.00472 0.00472 2.08966 A82 2.09717 -0.00033 0.00000 -0.00139 -0.00139 2.09577 A83 2.10107 -0.00082 0.00000 -0.00332 -0.00332 2.09775 A84 3.14026 0.00005 0.00000 0.00274 0.00274 3.14300 A85 3.14118 -0.00001 0.00000 -0.00081 -0.00081 3.14037 D1 0.00610 -0.00002 0.00000 0.00001 0.00001 0.00611 D2 3.11992 -0.00012 0.00000 -0.00915 -0.00914 3.11079 D3 -0.00433 0.00005 0.00000 0.00227 0.00227 -0.00206 D4 3.13310 0.00001 0.00000 0.00040 0.00040 3.13349 D5 -2.77069 -0.00051 0.00000 -0.03001 -0.03001 -2.80070 D6 -0.69324 -0.00051 0.00000 -0.02706 -0.02706 -0.72030 D7 1.43453 -0.00036 0.00000 -0.02940 -0.02939 1.40514 D8 3.11496 -0.00003 0.00000 -0.00053 -0.00055 3.11441 D9 0.00109 -0.00011 0.00000 -0.00566 -0.00569 -0.00459 D10 -1.00430 -0.00003 0.00000 0.00063 0.00063 -1.00367 D11 1.08060 0.00013 0.00000 -0.00077 -0.00076 1.07984 D12 -3.14131 -0.00023 0.00000 -0.00490 -0.00490 3.13698 D13 2.10280 0.00009 0.00000 0.00706 0.00705 2.10985 D14 -2.09549 0.00024 0.00000 0.00566 0.00567 -2.08982 D15 -0.03420 -0.00011 0.00000 0.00153 0.00153 -0.03268 D16 -0.00600 0.00012 0.00000 0.00575 0.00573 -0.00027 D17 3.14105 0.00014 0.00000 0.00619 0.00618 -3.13595 D18 -3.11606 0.00003 0.00000 -0.00009 -0.00011 -3.11617 D19 0.03099 0.00004 0.00000 0.00035 0.00034 0.03133 D20 -0.00607 -0.00002 0.00000 -0.00230 -0.00230 -0.00837 D21 -3.11826 0.00010 0.00000 0.00747 0.00748 -3.11078 D22 0.00267 0.00006 0.00000 0.00420 0.00420 0.00687 D23 -3.13360 0.00002 0.00000 0.00133 0.00132 -3.13228 D24 0.00415 0.00008 0.00000 0.00400 0.00399 0.00814 D25 3.14048 0.00007 0.00000 0.00303 0.00303 -3.13967 D26 0.00792 -0.00006 0.00000 -0.00303 -0.00303 0.00489 D27 -3.13938 -0.00008 0.00000 -0.00350 -0.00352 3.14029 D28 -0.00763 -0.00001 0.00000 -0.00073 -0.00072 -0.00835 D29 3.13933 -0.00000 0.00000 0.00026 0.00026 3.13959 D30 -0.89329 -0.00028 0.00000 -0.05021 -0.05021 -0.94351 D31 1.27412 0.00005 0.00000 -0.03876 -0.03875 1.23537 D32 -2.96063 0.00006 0.00000 -0.04113 -0.04113 -3.00176 D33 -2.96082 -0.00026 0.00000 -0.05213 -0.05214 -3.01296 D34 -0.79341 0.00007 0.00000 -0.04069 -0.04068 -0.83409 D35 1.25503 0.00008 0.00000 -0.04305 -0.04306 1.21197 D36 1.20062 -0.00054 0.00000 -0.05287 -0.05288 1.14775 D37 -2.91515 -0.00021 0.00000 -0.04143 -0.04142 -2.95656 D38 -0.86671 -0.00020 0.00000 -0.04379 -0.04380 -0.91050 D39 1.16368 -0.00076 0.00000 -0.06587 -0.06587 1.09781 D40 -0.92181 -0.00032 0.00000 -0.05885 -0.05885 -0.98066 D41 -3.02090 -0.00048 0.00000 -0.06015 -0.06015 -3.08105 D42 -3.07293 -0.00014 0.00000 -0.05877 -0.05877 -3.13170 D43 1.12476 0.00030 0.00000 -0.05175 -0.05175 1.07301 D44 -0.97433 0.00013 0.00000 -0.05305 -0.05305 -1.02738 D45 -0.96509 -0.00033 0.00000 -0.05985 -0.05985 -1.02495 D46 -3.05058 0.00010 0.00000 -0.05283 -0.05283 -3.10341 D47 1.13351 -0.00006 0.00000 -0.05413 -0.05413 1.07938 D48 -3.08044 -0.00007 0.00000 -0.10284 -0.10284 3.09991 D49 0.07059 -0.00004 0.00000 -0.10081 -0.10080 -0.03021 D50 1.14713 -0.00054 0.00000 -0.10717 -0.10717 1.03997 D51 -1.98502 -0.00051 0.00000 -0.10513 -0.10513 -2.09015 D52 -0.96807 -0.00038 0.00000 -0.10709 -0.10709 -1.07516 D53 2.18296 -0.00035 0.00000 -0.10505 -0.10506 2.07791 D54 1.12279 0.00029 0.00000 0.01308 0.01308 1.13587 D55 -0.97986 0.00016 0.00000 0.01066 0.01066 -0.96920 D56 -3.07008 0.00036 0.00000 0.01429 0.01430 -3.05578 D57 -1.07757 -0.00023 0.00000 0.00041 0.00041 -1.07717 D58 3.10296 -0.00036 0.00000 -0.00201 -0.00201 3.10094 D59 1.01274 -0.00016 0.00000 0.00163 0.00162 1.01436 D60 -3.12317 0.00006 0.00000 0.00650 0.00650 -3.11667 D61 1.05736 -0.00008 0.00000 0.00409 0.00408 1.06144 D62 -1.03285 0.00013 0.00000 0.00772 0.00772 -1.02513 D63 1.96571 -0.00014 0.00000 0.00122 0.00122 1.96693 D64 -1.20730 -0.00027 0.00000 -0.00922 -0.00923 -1.21653 D65 -2.13671 0.00042 0.00000 0.01345 0.01346 -2.12326 D66 0.97346 0.00029 0.00000 0.00301 0.00301 0.97647 D67 -0.07181 -0.00006 0.00000 0.00417 0.00417 -0.06764 D68 3.03836 -0.00019 0.00000 -0.00627 -0.00628 3.03208 D69 0.00419 -0.00019 0.00000 -0.00788 -0.00788 -0.00370 D70 -3.13735 -0.00002 0.00000 -0.00042 -0.00043 -3.13778 D71 3.13674 -0.00021 0.00000 -0.00982 -0.00982 3.12692 D72 -0.00480 -0.00004 0.00000 -0.00237 -0.00237 -0.00717 D73 3.13683 0.00003 0.00000 0.00103 0.00103 3.13786 D74 0.00360 -0.00008 0.00000 -0.00419 -0.00420 -0.00060 D75 0.00404 0.00006 0.00000 0.00294 0.00294 0.00699 D76 -3.12918 -0.00005 0.00000 -0.00228 -0.00229 -3.13147 D77 -3.13952 0.00018 0.00000 0.00787 0.00787 -3.13165 D78 0.00239 0.00014 0.00000 0.00640 0.00640 0.00879 D79 0.00202 0.00001 0.00000 0.00057 0.00057 0.00259 D80 -3.13925 -0.00002 0.00000 -0.00090 -0.00090 -3.14015 D81 -0.00065 -0.00004 0.00000 -0.00175 -0.00175 -0.00239 D82 3.14141 -0.00003 0.00000 -0.00156 -0.00155 3.13986 D83 3.13237 0.00008 0.00000 0.00364 0.00363 3.13600 D84 -0.00876 0.00009 0.00000 0.00383 0.00382 -0.00494 D85 0.00202 -0.00008 0.00000 -0.00410 -0.00411 -0.00208 D86 -3.13497 -0.00003 0.00000 -0.00202 -0.00202 -3.13699 D87 3.13779 -0.00002 0.00000 -0.00092 -0.00093 3.13686 D88 0.00080 0.00002 0.00000 0.00116 0.00115 0.00195 D89 -3.04586 -0.00001 0.00000 -0.00111 -0.00111 -3.04697 D90 0.09698 -0.00001 0.00000 -0.00109 -0.00109 0.09589 D91 0.10179 -0.00006 0.00000 -0.00440 -0.00440 0.09739 D92 -3.03856 -0.00006 0.00000 -0.00438 -0.00438 -3.04294 D93 3.14133 0.00002 0.00000 0.00068 0.00068 -3.14118 D94 0.00175 0.00002 0.00000 0.00079 0.00079 0.00254 D95 -0.00058 0.00005 0.00000 0.00216 0.00216 0.00158 D96 -3.14017 0.00005 0.00000 0.00227 0.00227 -3.13789 D97 3.14122 -0.00000 0.00000 -0.00011 -0.00011 3.14111 D98 -0.00240 -0.00000 0.00000 -0.00022 -0.00022 -0.00262 D99 -0.00083 -0.00001 0.00000 -0.00030 -0.00030 -0.00112 D100 3.13874 -0.00001 0.00000 -0.00041 -0.00041 3.13833 D101 -3.13562 -0.00001 0.00000 -0.00045 -0.00045 -3.13607 D102 0.01399 -0.00004 0.00000 -0.00187 -0.00187 0.01212 D103 0.00474 -0.00001 0.00000 -0.00047 -0.00047 0.00427 D104 -3.12884 -0.00004 0.00000 -0.00189 -0.00189 -3.13073 D105 3.13630 0.00002 0.00000 0.00081 0.00081 3.13710 D106 -0.00342 0.00002 0.00000 0.00113 0.00113 -0.00229 D107 -0.00409 0.00002 0.00000 0.00083 0.00083 -0.00326 D108 3.13937 0.00003 0.00000 0.00115 0.00115 3.14053 D109 -0.00219 -0.00001 0.00000 -0.00021 -0.00021 -0.00240 D110 -3.14010 -0.00002 0.00000 -0.00069 -0.00069 -3.14080 D111 3.13151 0.00003 0.00000 0.00119 0.00119 3.13270 D112 -0.00641 0.00002 0.00000 0.00071 0.00071 -0.00569 D113 0.00091 -0.00001 0.00000 -0.00051 -0.00051 0.00040 D114 -3.13978 0.00000 0.00000 0.00013 0.00013 -3.13965 D115 3.14059 -0.00002 0.00000 -0.00083 -0.00082 3.13976 D116 -0.00010 -0.00000 0.00000 -0.00018 -0.00018 -0.00029 D117 -0.00109 0.00001 0.00000 0.00054 0.00054 -0.00055 D118 -3.14112 -0.00001 0.00000 -0.00029 -0.00029 -3.14141 D119 3.13686 0.00002 0.00000 0.00100 0.00100 3.13786 D120 -0.00317 0.00000 0.00000 0.00017 0.00018 -0.00300 D121 0.00172 -0.00000 0.00000 -0.00018 -0.00018 0.00154 D122 -3.14144 0.00001 0.00000 0.00065 0.00065 -3.14079 D123 -3.14077 -0.00002 0.00000 -0.00082 -0.00082 -3.14159 D124 -0.00074 -0.00000 0.00000 0.00001 0.00001 -0.00073 Item Value Threshold Converged? Maximum Force 0.003544 0.000002 NO RMS Force 0.000619 0.000001 NO Maximum Displacement 0.553642 0.000006 NO RMS Displacement 0.088537 0.000004 NO Predicted change in Energy=-4.076934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.769757 -1.764778 2.601066 2 9 0 -3.554000 -1.332724 1.701108 3 9 0 -7.038940 -1.186106 -1.444698 4 8 0 -0.894308 0.278084 -1.252801 5 7 0 -2.097933 2.085990 0.698091 6 7 0 1.540671 -1.019164 0.259671 7 7 0 -1.698089 2.778088 -0.406182 8 7 0 -3.383714 3.865710 0.633975 9 7 0 8.640381 1.015155 -1.685137 10 6 0 -1.585512 -0.216300 -0.121571 11 6 0 -0.903498 -1.572419 0.295844 12 6 0 -1.467066 0.816801 1.035996 13 6 0 -3.065740 -0.479134 -0.467671 14 6 0 -0.838417 -2.558011 -0.885820 15 6 0 0.473219 -1.395421 0.897258 16 6 0 -3.977654 -1.017014 0.445291 17 6 0 -3.565339 -0.195256 -1.745431 18 6 0 2.661541 -0.986504 1.073381 19 6 0 -5.310914 -1.264568 0.151692 20 6 0 -4.896539 -0.425250 -2.091383 21 6 0 -3.102235 2.752676 1.300601 22 6 0 2.431406 -1.361256 2.375603 23 6 0 -5.748273 -0.956582 -1.131248 24 6 0 3.952349 -0.566607 0.497546 25 6 0 -2.504078 3.832117 -0.401873 26 6 0 5.145340 -0.620195 1.241647 27 6 0 4.005055 -0.097182 -0.828151 28 6 0 6.350780 -0.215161 0.686963 29 6 0 5.205720 0.309583 -1.393884 30 6 0 6.389901 0.254429 -0.638757 31 6 0 7.631401 0.673129 -1.215189 32 1 0 -1.540648 -2.002508 1.073153 33 1 0 -0.408603 1.005552 1.225147 34 1 0 -1.934650 0.448406 1.947565 35 1 0 -0.188287 -2.168663 -1.669983 36 1 0 -1.833791 -2.726673 -1.303727 37 1 0 -0.441586 -3.518803 -0.547545 38 1 0 -1.090167 1.233579 -1.324017 39 1 0 -2.879885 0.213509 -2.477664 40 1 0 -5.977825 -1.681872 0.896085 41 1 0 -5.271961 -0.200043 -3.083032 42 1 0 -3.581616 2.400214 2.202887 43 1 0 3.127722 -1.416607 3.199316 44 1 0 -2.446905 4.595451 -1.165618 45 1 0 5.138285 -0.986749 2.262276 46 1 0 3.089302 -0.055236 -1.404789 47 1 0 7.263393 -0.262131 1.270909 48 1 0 5.233550 0.671259 -2.416123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437507 0.000000 3 F 8.813558 4.697062 0.000000 4 O 4.668479 4.288851 6.319587 0.000000 5 N 5.164628 3.848867 6.301722 2.919455 0.000000 6 N 2.575341 5.303936 8.748855 3.146354 4.803502 7 N 5.980923 4.978338 6.731867 2.759138 1.363193 8 N 7.267955 5.309566 6.572854 4.756903 2.196531 9 N 9.383299 12.871757 15.834913 9.572904 11.051600 10 C 3.918907 2.905771 5.694828 1.414871 2.496990 11 C 2.854966 3.009549 6.389239 2.413037 3.869423 12 C 3.757309 3.068896 6.419599 2.420095 1.457057 13 C 5.077506 2.381305 4.152193 2.430005 2.979179 14 C 3.920946 3.945620 6.375026 2.860286 5.065757 15 C 1.768424 4.107140 7.871537 3.048525 4.332518 16 C 5.267298 1.362436 3.601683 3.750709 3.636742 17 C 6.336284 3.629407 3.624656 2.757017 3.650775 18 C 2.553111 6.256745 10.023966 4.433325 5.677469 19 C 6.574512 2.343519 2.353867 4.884546 4.674188 20 C 7.477990 4.124186 2.363681 4.149187 4.681846 21 C 6.090232 4.129769 6.208729 4.185500 1.347632 22 C 1.724744 6.023359 10.213365 5.187786 5.934009 23 C 7.554341 3.602576 1.347870 5.010005 5.092023 24 C 3.998663 7.640732 11.178754 5.221811 6.609267 25 C 7.145689 5.674544 6.843611 3.993317 2.103291 26 C 4.722693 8.740557 12.489731 6.595948 7.751381 27 C 5.000757 8.066166 11.114662 4.932030 6.658988 28 C 6.100240 10.019088 13.593061 7.516468 8.756494 29 C 6.319840 9.434450 12.335776 6.101741 7.802265 30 C 6.794091 10.338046 13.529909 7.310083 8.785506 31 C 8.221275 11.732069 14.789467 8.534940 10.015826 32 H 2.780108 2.212810 6.102237 3.320982 4.143314 33 H 3.310048 3.948114 7.476149 2.627803 2.073396 34 H 3.555146 2.419806 6.342937 3.369520 2.066284 35 H 4.395774 4.836432 6.924422 2.580519 5.230353 36 H 4.790732 3.732458 5.430175 3.148617 5.219078 37 H 3.802329 4.418428 7.054887 3.888277 5.975684 38 H 5.277854 4.669879 6.423188 0.977958 2.414771 39 H 6.559497 4.506373 4.508179 2.333875 3.768694 40 H 6.960150 2.577769 2.617444 5.856730 5.411981 41 H 8.441547 5.207912 2.603589 4.768877 5.440339 42 H 6.036568 3.766613 6.174111 4.864857 2.136460 43 H 2.457464 6.848144 11.179491 6.234586 6.769918 44 H 8.061473 6.677352 7.388577 4.588879 3.145248 45 H 4.450185 8.717249 12.730522 7.095614 8.015688 46 H 4.934541 7.443926 10.191258 4.000419 5.992859 47 H 6.796660 10.878752 14.587151 8.556228 9.668311 48 H 7.143663 9.909015 12.450200 6.249684 8.090144 6 7 8 9 10 6 N 0.000000 7 N 5.035082 0.000000 8 N 6.946341 2.259686 0.000000 9 N 7.637186 10.565398 12.573099 0.000000 10 C 3.250070 3.009990 4.524068 10.417779 0.000000 11 C 2.506264 4.477848 5.986572 10.084912 1.574305 12 C 3.608314 2.445383 3.623673 10.469212 1.556049 13 C 4.694644 3.533234 4.493595 11.863743 1.542706 14 C 3.056183 5.426144 7.074779 10.161399 2.574070 15 C 1.299053 4.881773 6.528763 8.898437 2.581997 16 C 5.521446 4.508239 4.922333 12.956977 2.585502 17 C 5.547125 3.757789 4.710202 12.265738 2.560679 18 C 1.385475 5.947069 7.764159 6.882049 4.478681 19 C 6.856829 5.450394 5.501495 14.255165 3.879711 20 C 6.878798 4.830254 5.303636 13.619398 3.858331 21 C 6.071811 2.210290 1.327578 12.240206 3.624616 22 C 2.321121 6.474969 8.010622 7.790270 4.866460 23 C 7.420732 5.556749 5.653463 14.533681 4.346957 24 C 2.465276 6.628059 8.572157 5.407746 5.583362 25 C 6.350792 1.326881 1.359364 11.566374 4.160771 26 C 3.757272 7.816405 9.655950 4.843113 6.879380 27 C 2.847209 6.400866 8.510948 4.843342 5.636301 28 C 4.895524 8.656720 10.555411 3.518921 7.977372 29 C 4.234667 7.398085 9.515074 3.518459 6.929370 30 C 5.093549 8.475761 10.496892 2.595819 8.006015 31 C 6.491230 9.598163 11.616572 1.164420 9.324086 32 H 3.335153 5.006727 6.166502 10.971226 2.149399 33 H 2.971748 2.732378 4.169085 9.505470 2.166031 34 H 4.132869 3.320167 3.937420 11.195937 2.201149 35 H 2.834467 5.324194 7.206430 9.385217 2.856840 36 H 4.092285 5.579104 7.043896 11.129018 2.785877 37 H 3.290765 6.422586 8.036363 10.214353 3.520873 38 H 3.808441 1.896707 4.002775 9.739696 1.947663 39 H 5.343575 3.502106 4.824387 11.575287 2.722372 40 H 7.574430 6.316904 6.129745 15.087366 4.740879 41 H 7.632599 5.367247 5.823398 14.035101 4.728680 42 H 6.458022 3.240016 2.155998 12.900090 4.029104 43 H 3.364255 7.340541 8.768275 7.756337 5.889279 44 H 7.032504 2.107196 2.156077 11.662604 4.998498 45 H 4.117560 8.248071 9.940935 5.643967 7.175358 46 H 2.469380 5.651907 7.837749 5.660284 4.850410 47 H 5.860483 9.610606 11.437030 3.502251 8.957914 48 H 4.863616 7.518391 9.683225 3.501300 7.249299 11 12 13 14 15 11 C 0.000000 12 C 2.563943 0.000000 13 C 2.540378 2.548768 0.000000 14 C 1.540116 3.934200 3.075313 0.000000 15 C 1.512737 2.945824 3.902158 2.500274 0.000000 16 C 3.127498 3.164626 1.397999 3.741836 4.489737 17 C 3.626125 3.628132 1.401020 3.709130 4.973344 18 C 3.695586 4.505408 5.952647 4.307877 2.233156 19 C 4.420506 4.459737 2.457911 4.769975 5.833454 20 C 4.791579 4.804631 2.447687 4.740296 6.221536 21 C 4.954839 2.547824 3.684116 6.173225 5.491199 22 C 3.935933 4.662249 6.251477 4.770833 2.453807 23 C 5.087995 5.115717 2.804331 5.170251 6.558534 24 C 4.963022 5.619058 7.084693 5.369435 3.598757 25 C 5.679584 3.497856 4.348180 6.621357 6.154607 26 C 6.195944 6.769872 8.388296 6.639774 4.748505 27 C 5.247245 5.852737 7.090274 5.433068 4.139605 28 C 7.390512 7.893383 9.490717 7.723157 5.998580 29 C 6.612084 7.119527 8.360443 6.709159 5.527471 30 C 7.576577 8.053136 9.485596 7.760118 6.331546 31 C 8.953782 9.373931 10.784958 9.071194 7.744734 32 H 1.093227 2.820513 2.649663 2.153901 2.110723 33 H 2.784683 1.091673 3.482858 4.164121 2.578719 34 H 2.806277 1.088718 2.823660 4.274148 3.209467 35 H 2.175203 4.227362 3.546801 1.090492 2.761560 36 H 2.180912 4.262042 2.695946 1.092640 3.455265 37 H 2.170963 4.728284 4.016485 1.093172 2.726366 38 H 3.245369 2.425988 2.751291 3.825121 3.780195 39 H 3.845516 3.834817 2.134096 3.792477 5.022156 40 H 5.110877 5.158477 3.433169 5.509657 6.457400 41 H 5.690667 5.698911 3.432989 5.481246 7.090749 42 H 5.156640 2.887932 3.960889 6.453622 5.705541 43 H 4.970429 5.547986 7.258418 5.807013 3.513732 44 H 6.523848 4.481672 5.159602 7.337407 6.976613 45 H 6.380674 6.956092 8.661195 6.935440 4.877820 46 H 4.597439 5.241981 6.240386 4.686169 3.733551 47 H 8.328608 8.800012 10.476676 8.692633 6.894232 48 H 7.074759 7.539003 8.602214 7.045480 6.157143 16 17 18 19 20 16 C 0.000000 17 C 2.375827 0.000000 18 C 6.668908 6.880829 0.000000 19 C 1.387468 2.790974 8.030372 0.000000 20 C 2.762110 1.394516 8.213118 2.430545 0.000000 21 C 3.963392 4.264162 6.874170 4.726151 4.982399 22 C 6.702288 7.369086 1.374475 8.055970 8.633010 23 C 2.371543 2.392078 8.694035 1.389990 1.389109 24 C 7.942956 7.853947 1.474478 9.295957 9.220920 25 C 5.138402 4.376203 7.216585 5.844737 5.167541 26 C 9.166279 9.218413 2.516298 10.532639 10.582364 27 C 8.135810 7.626395 2.492339 9.439819 8.996764 28 C 10.362332 10.210111 3.788770 11.721045 11.587301 29 C 9.459217 8.792607 3.773605 10.745528 10.152937 30 C 10.501330 10.026652 4.286258 11.825449 11.399816 31 C 11.848373 11.242875 5.717644 13.157757 12.606484 32 H 2.702667 3.912794 4.323269 3.950767 4.874838 33 H 4.175772 4.497917 3.662936 5.508031 5.760915 34 H 2.928847 4.087991 4.893683 4.190298 5.084208 35 H 4.489987 3.912098 4.128567 5.511551 5.038324 36 H 3.252407 3.098619 5.374648 4.043066 3.911187 37 H 4.443923 4.715796 4.320803 5.411180 5.639159 38 H 4.066104 2.888881 4.975098 5.121832 4.222444 39 H 3.356031 1.083097 6.690094 3.874032 2.150376 40 H 2.155443 3.873980 8.669118 1.083067 3.416613 41 H 3.846002 2.168353 8.990814 3.405608 1.083986 42 H 3.863086 4.725033 7.191846 4.541860 5.305942 43 H 7.630904 8.410666 2.218538 8.973390 9.662456 44 H 6.036388 4.953579 7.890980 6.654147 5.662613 45 H 9.295305 9.614637 2.747313 10.663841 10.952959 46 H 7.368153 6.664824 2.681710 8.628369 8.023838 47 H 11.296577 11.241184 4.662701 12.663757 12.617273 48 H 9.792050 8.866855 4.641126 11.023921 10.194434 21 22 23 24 25 21 C 0.000000 22 C 6.978628 0.000000 23 C 5.164688 8.908923 0.000000 24 C 7.837710 2.543979 9.844141 0.000000 25 C 2.102713 7.684042 5.829958 7.864044 0.000000 26 C 8.910793 3.033227 11.154129 1.407048 9.002102 27 C 7.947758 3.786594 9.795807 1.407342 7.615111 28 C 9.926939 4.418883 12.257352 2.431432 9.796660 29 C 9.069238 4.969663 11.030055 2.432315 8.534244 30 C 10.005148 5.231298 12.208372 2.811929 9.589517 31 C 11.218942 6.638709 13.478823 4.243328 10.647471 32 H 5.010196 4.229042 4.863893 5.706676 6.094813 33 H 3.211509 3.871819 6.157487 4.692440 3.876555 34 H 2.662983 4.745581 5.098706 6.147322 4.158559 35 H 6.444768 4.886866 5.716014 4.940611 6.555940 36 H 6.197963 5.796011 4.299551 6.433498 6.654348 37 H 7.058764 4.631834 5.921707 5.395771 7.636171 38 H 3.639326 5.729034 5.150914 5.655593 3.098692 39 H 4.557642 7.365046 3.377809 7.492655 4.188611 40 H 5.300742 8.544410 2.165369 10.000551 6.644974 41 H 5.713361 9.512464 2.146784 9.901657 5.577463 42 H 1.080812 7.094711 5.203742 8.274711 3.161678 43 H 7.733073 1.080011 9.886794 2.949927 8.499109 44 H 3.147620 8.474699 6.459510 8.388291 1.081320 45 H 9.100236 2.735012 11.403247 2.167310 9.419388 46 H 7.317010 4.053378 8.887630 2.150635 6.885002 47 H 10.795193 5.077058 13.249758 3.413767 10.722153 48 H 9.361178 5.911325 11.175920 3.415151 8.597622 26 27 28 29 30 26 C 0.000000 27 C 2.420301 0.000000 28 C 1.387376 2.794980 0.000000 29 C 2.795381 1.388203 2.432374 0.000000 30 C 2.418639 2.418055 1.406976 1.405540 0.000000 31 C 3.726825 3.727407 2.459112 2.459273 1.431400 32 H 6.829467 6.164418 8.100518 7.546226 8.421283 33 H 5.787021 4.991236 6.889778 6.234126 7.089286 34 H 7.194893 6.578934 8.407009 7.884760 8.719223 35 H 6.270799 4.752245 7.220163 5.942495 7.085715 36 H 7.721687 6.421256 8.789639 7.666923 8.772586 37 H 6.543461 5.617727 7.653385 6.874947 7.804794 38 H 6.992901 5.289433 7.842868 6.363713 7.574941 39 H 8.884401 7.086595 9.767487 8.158482 9.450513 40 H 11.179060 10.253884 12.417306 11.587991 12.612123 41 H 11.287140 9.547675 12.218887 10.625193 11.923927 42 H 9.284752 8.542936 10.382230 9.722385 10.588224 43 H 2.921904 4.327943 4.259518 5.328724 5.307069 44 H 9.520508 7.985141 10.196731 8.774021 9.859574 45 H 1.084479 3.409733 2.132394 3.879759 3.394563 46 H 3.398543 1.082994 3.877918 2.147659 3.402448 47 H 2.148305 3.879437 1.084464 3.414967 2.162556 48 H 3.880066 2.149734 3.415126 1.084692 2.161001 31 32 33 34 35 31 C 0.000000 32 H 9.824562 0.000000 33 H 8.408770 3.217616 0.000000 34 H 10.077840 2.631884 1.777954 0.000000 35 H 8.332475 3.062888 4.301855 4.794318 0.000000 36 H 10.057652 2.501981 4.728200 4.545569 1.775726 37 H 9.120919 2.476641 4.859353 4.918695 1.773952 38 H 8.740235 4.052359 2.648540 3.468847 3.536712 39 H 10.596803 4.394609 4.521656 4.531148 3.683991 40 H 13.971920 4.452269 6.192476 4.689451 6.351411 41 H 13.067058 5.869025 6.608034 6.071658 5.631688 42 H 11.848958 4.982550 3.601259 2.566562 6.883926 43 H 6.643642 5.163093 4.719089 5.538300 5.938988 44 H 10.814774 7.026127 4.770514 5.210787 7.149054 45 H 4.589508 6.859586 5.984385 7.223927 6.725469 46 H 4.604035 5.600758 4.503018 6.060695 3.908898 47 H 2.681571 8.976589 7.776159 9.250229 8.234758 48 H 2.681779 8.075508 6.723428 8.394911 6.165890 36 37 38 39 40 36 H 0.000000 37 H 1.771303 0.000000 38 H 4.029514 4.858878 0.000000 39 H 3.334233 4.858067 2.361046 0.000000 40 H 4.806641 6.009020 6.108838 4.957003 0.000000 41 H 4.622856 6.385560 4.757815 2.501903 4.304351 42 H 6.452612 7.242888 4.472963 5.213603 4.910496 43 H 6.827172 5.585531 6.728642 8.424769 9.396075 44 H 7.349047 8.381195 3.628776 4.594601 7.491515 45 H 8.022066 6.741020 7.522298 9.391416 11.221300 46 H 5.602109 5.019794 4.374417 6.070789 9.494880 47 H 9.770439 8.560339 8.874275 10.824238 13.322388 48 H 7.920270 7.297628 6.441917 8.126571 11.924885 41 42 43 44 45 41 H 0.000000 42 H 6.128583 0.000000 43 H 10.559479 7.783072 0.000000 44 H 5.886780 4.177733 9.288378 0.000000 45 H 11.728786 9.354770 2.259465 10.022301 0.000000 46 H 8.529254 7.971556 4.801311 7.234340 4.302721 47 H 13.270108 11.205842 4.706946 11.127564 2.454377 48 H 10.562655 10.101073 6.350343 8.715069 4.964422 46 47 48 46 H 0.000000 47 H 4.962379 0.000000 48 H 2.479595 4.311112 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2651320 0.0625380 0.0589500 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.1025771165 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.89D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-127087.chk" B after Tr= 0.012330 -0.014885 -0.011863 Rot= 0.999999 0.000877 0.000221 -0.000926 Ang= 0.15 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42616083. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2516 956. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1454 418. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -1795.44304436 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000113863 0.000065706 -0.000396866 2 9 -0.000997796 0.001583660 0.000103928 3 9 -0.000856113 -0.000172002 -0.000217169 4 8 0.000540499 -0.002732820 -0.000096673 5 7 -0.000767387 0.000588672 0.000329788 6 7 0.000883939 0.000540479 -0.000535506 7 7 -0.000385766 0.000384500 -0.000521782 8 7 -0.000820752 0.001609908 0.000052112 9 7 0.000186567 0.000014480 -0.000024192 10 6 -0.000106706 -0.001279241 -0.000349786 11 6 0.000062293 0.000420637 0.000414166 12 6 0.000795157 -0.000753360 -0.000732536 13 6 -0.000054236 0.000064886 -0.000279305 14 6 0.000168360 0.000462131 0.000139921 15 6 -0.000462952 -0.000146480 0.000460425 16 6 0.000167149 -0.000103326 0.000865109 17 6 0.000251844 0.000569222 0.000804804 18 6 -0.000153737 -0.000217177 -0.000477257 19 6 -0.000453186 -0.000038470 -0.000248868 20 6 -0.000584169 0.000037745 -0.000150489 21 6 0.000754675 -0.000328447 -0.001282359 22 6 -0.000276781 -0.000024232 0.000284638 23 6 0.001364041 0.000286667 0.000403338 24 6 -0.000393129 0.000044621 -0.000253007 25 6 -0.000607674 -0.000947848 0.001827677 26 6 -0.000046659 -0.000014613 0.000048936 27 6 -0.000110389 -0.000323905 0.000773234 28 6 0.000195239 0.000113068 -0.000236717 29 6 0.000242020 0.000143109 -0.000263199 30 6 0.000065177 -0.000094490 0.000294544 31 6 -0.000193637 0.000040542 -0.000097104 32 1 0.001077465 0.000026191 -0.000784892 33 1 0.000013349 -0.000022312 0.000453601 34 1 -0.000645963 -0.000377424 0.000400628 35 1 0.000075263 -0.000068452 -0.000358603 36 1 0.000100164 -0.000029729 -0.000044923 37 1 0.000089715 -0.000014276 -0.000047204 38 1 0.001265480 0.001290189 0.000239590 39 1 -0.000370468 -0.000578054 -0.000437059 40 1 0.000062838 -0.000040160 -0.000015453 41 1 0.000117129 0.000008227 0.000045172 42 1 -0.000002302 0.000112017 -0.000112868 43 1 -0.000157117 0.000022846 0.000030196 44 1 -0.000050593 -0.000141063 0.000128808 45 1 0.000045006 0.000034161 -0.000091582 46 1 -0.000065903 0.000032499 -0.000121195 47 1 -0.000056156 -0.000002915 -0.000033445 48 1 -0.000017663 -0.000045366 0.000109426 ------------------------------------------------------------------- Cartesian Forces: Max 0.002732820 RMS 0.000549663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003154742 RMS 0.000692773 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= 3.22D-04 DEPred=-4.08D-04 R=-7.91D-01 Trust test=-7.91D-01 RLast= 3.45D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00702 Eigenvalues --- 0.00947 0.01105 0.01143 0.01327 0.01567 Eigenvalues --- 0.01575 0.01645 0.01655 0.01668 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02175 0.02189 0.02196 Eigenvalues --- 0.02226 0.02227 0.02239 0.02303 0.02417 Eigenvalues --- 0.02439 0.02469 0.02507 0.03565 0.04610 Eigenvalues --- 0.04808 0.04981 0.05409 0.05506 0.05601 Eigenvalues --- 0.05732 0.06357 0.06890 0.09285 0.12685 Eigenvalues --- 0.14685 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 0.16960 Eigenvalues --- 0.17016 0.18299 0.18586 0.21333 0.22050 Eigenvalues --- 0.22351 0.22703 0.23278 0.23566 0.23689 Eigenvalues --- 0.23915 0.24027 0.24541 0.24646 0.24987 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25740 0.26662 0.27225 0.28186 Eigenvalues --- 0.28408 0.28549 0.31167 0.31993 0.34294 Eigenvalues --- 0.34419 0.34490 0.34578 0.34772 0.34933 Eigenvalues --- 0.35237 0.35361 0.35428 0.35439 0.35533 Eigenvalues --- 0.35549 0.35601 0.35641 0.35866 0.35881 Eigenvalues --- 0.36018 0.37499 0.40386 0.41085 0.41845 Eigenvalues --- 0.42188 0.42527 0.42981 0.44525 0.44737 Eigenvalues --- 0.46042 0.46106 0.46453 0.46686 0.46716 Eigenvalues --- 0.47091 0.47556 0.47618 0.48106 0.50214 Eigenvalues --- 0.51691 0.51873 0.53623 0.54718 0.56606 Eigenvalues --- 0.59888 0.64647 1.25101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.26867563D-03. DidBck=T Rises=T En-DIIS coefs: 0.42742 0.57258 Iteration 1 RMS(Cart)= 0.07626172 RMS(Int)= 0.00189251 Iteration 2 RMS(Cart)= 0.00331004 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00000540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34184 -0.00045 0.00186 -0.00407 -0.00221 3.33963 R2 3.25929 -0.00035 0.00196 -0.00413 -0.00217 3.25712 R3 2.57463 -0.00058 0.00169 -0.00362 -0.00192 2.57271 R4 2.54711 0.00090 -0.00253 0.00539 0.00286 2.54996 R5 2.67372 0.00027 -0.00339 0.00670 0.00331 2.67702 R6 1.84807 0.00099 -0.00005 0.00073 0.00068 1.84876 R7 2.57606 -0.00033 -0.00162 0.00291 0.00129 2.57735 R8 2.75344 0.00184 -0.00083 0.00324 0.00241 2.75585 R9 2.54665 0.00007 0.00231 -0.00438 -0.00206 2.54459 R10 2.45486 0.00076 -0.00215 0.00452 0.00236 2.45722 R11 2.61817 -0.00032 -0.00188 0.00338 0.00150 2.61967 R12 2.50744 0.00044 0.00089 -0.00146 -0.00057 2.50687 R13 2.50876 -0.00001 -0.00345 0.00659 0.00314 2.51190 R14 2.56883 -0.00082 -0.00161 0.00254 0.00093 2.56976 R15 2.20043 0.00017 -0.00074 0.00147 0.00073 2.20116 R16 2.97501 -0.00055 -0.00146 0.00207 0.00061 2.97561 R17 2.94051 0.00034 -0.00081 0.00197 0.00116 2.94167 R18 2.91529 0.00083 -0.00020 0.00136 0.00116 2.91645 R19 2.91040 0.00003 -0.00055 0.00108 0.00053 2.91093 R20 2.85866 -0.00036 -0.00134 0.00217 0.00083 2.85949 R21 2.06590 -0.00120 0.00103 -0.00314 -0.00211 2.06379 R22 2.06296 0.00009 0.00040 -0.00067 -0.00028 2.06269 R23 2.05738 0.00074 0.00087 -0.00095 -0.00008 2.05730 R24 2.64184 0.00085 -0.00046 0.00154 0.00108 2.64291 R25 2.64754 0.00006 -0.00068 0.00136 0.00069 2.64823 R26 2.06073 0.00028 -0.00017 0.00060 0.00042 2.06115 R27 2.06479 -0.00007 0.00018 -0.00040 -0.00023 2.06456 R28 2.06580 0.00003 0.00030 -0.00054 -0.00024 2.06555 R29 2.62193 0.00020 -0.00000 0.00016 0.00016 2.62209 R30 2.63525 0.00017 -0.00020 0.00051 0.00030 2.63555 R31 2.04676 -0.00016 0.00020 -0.00052 -0.00033 2.04643 R32 2.59738 0.00033 0.00027 -0.00031 -0.00004 2.59734 R33 2.78636 -0.00020 -0.00021 0.00021 0.00000 2.78636 R34 2.62670 -0.00041 0.00009 -0.00047 -0.00039 2.62631 R35 2.04670 -0.00003 -0.00014 0.00023 0.00009 2.04679 R36 2.62503 -0.00039 -0.00001 -0.00028 -0.00029 2.62474 R37 2.04844 -0.00008 -0.00015 0.00020 0.00006 2.04849 R38 2.04244 -0.00013 0.00022 -0.00055 -0.00033 2.04211 R39 2.04092 -0.00008 -0.00023 0.00037 0.00014 2.04106 R40 2.65894 0.00013 -0.00129 0.00257 0.00128 2.66022 R41 2.65949 -0.00050 -0.00167 0.00281 0.00114 2.66064 R42 2.04340 -0.00019 -0.00038 0.00055 0.00017 2.04357 R43 2.62176 0.00022 0.00040 -0.00061 -0.00021 2.62155 R44 2.04937 -0.00010 0.00067 -0.00136 -0.00070 2.04867 R45 2.62332 0.00029 0.00064 -0.00103 -0.00039 2.62293 R46 2.04656 0.00012 0.00067 -0.00117 -0.00050 2.04606 R47 2.65880 -0.00022 -0.00133 0.00238 0.00105 2.65985 R48 2.04934 -0.00006 0.00019 -0.00041 -0.00023 2.04911 R49 2.65609 -0.00004 -0.00087 0.00164 0.00077 2.65685 R50 2.04977 -0.00012 0.00005 -0.00022 -0.00016 2.04961 R51 2.70495 0.00006 0.00154 -0.00290 -0.00136 2.70359 A1 1.55753 -0.00001 -0.00190 0.00358 0.00168 1.55921 A2 1.87735 0.00113 0.00171 -0.00092 0.00080 1.87815 A3 2.09799 0.00251 0.00055 0.00230 0.00285 2.10084 A4 1.90667 -0.00072 -0.00098 0.00090 -0.00008 1.90659 A5 2.27826 -0.00179 0.00035 -0.00309 -0.00273 2.27553 A6 1.96421 -0.00041 0.00089 -0.00218 -0.00129 1.96293 A7 1.79518 -0.00046 -0.00283 0.00478 0.00195 1.79713 A8 1.79745 -0.00151 -0.00381 0.00500 0.00120 1.79864 A9 1.87690 -0.00298 -0.00379 0.00026 -0.00353 1.87336 A10 1.90245 0.00223 0.00095 0.00265 0.00360 1.90604 A11 1.92720 0.00092 0.00268 -0.00157 0.00111 1.92831 A12 1.91951 0.00027 -0.00004 -0.00061 -0.00064 1.91887 A13 1.90540 0.00273 0.00093 0.00367 0.00460 1.91000 A14 1.93162 -0.00315 -0.00080 -0.00428 -0.00508 1.92654 A15 1.94564 -0.00019 -0.00256 0.00393 0.00138 1.94702 A16 1.98110 -0.00023 -0.00324 0.00476 0.00153 1.98263 A17 1.84931 0.00047 0.00209 -0.00111 0.00098 1.85029 A18 1.91926 0.00002 -0.00153 0.00167 0.00016 1.91943 A19 1.89484 0.00002 0.00444 -0.00754 -0.00311 1.89173 A20 1.86896 -0.00007 0.00148 -0.00278 -0.00131 1.86765 A21 1.95287 0.00244 0.00114 0.00178 0.00291 1.95578 A22 1.88533 0.00017 0.00365 -0.00187 0.00176 1.88709 A23 1.87860 -0.00164 -0.00211 -0.00260 -0.00470 1.87390 A24 1.89388 -0.00024 -0.00183 0.00654 0.00470 1.89858 A25 1.94499 -0.00101 -0.00196 -0.00098 -0.00293 1.94206 A26 1.90694 0.00030 0.00133 -0.00312 -0.00178 1.90515 A27 2.14709 0.00029 0.00106 -0.00163 -0.00060 2.14649 A28 2.10859 0.00019 -0.00097 0.00210 0.00111 2.10970 A29 2.02745 -0.00048 -0.00008 -0.00035 -0.00045 2.02700 A30 1.92670 0.00032 -0.00384 0.00798 0.00414 1.93084 A31 1.93237 0.00006 0.00025 -0.00035 -0.00010 1.93227 A32 1.91810 -0.00001 0.00104 -0.00202 -0.00097 1.91713 A33 1.89989 -0.00019 0.00078 -0.00189 -0.00112 1.89878 A34 1.89642 -0.00015 0.00086 -0.00196 -0.00110 1.89532 A35 1.88954 -0.00003 0.00101 -0.00198 -0.00098 1.88857 A36 1.97750 0.00024 0.00086 -0.00129 -0.00042 1.97707 A37 2.10739 -0.00035 0.00061 -0.00167 -0.00106 2.10633 A38 2.19764 0.00012 -0.00130 0.00261 0.00131 2.19895 A39 2.08090 0.00058 0.00003 0.00071 0.00073 2.08162 A40 2.04037 -0.00057 -0.00007 -0.00065 -0.00073 2.03965 A41 2.16189 -0.00001 0.00005 -0.00003 0.00002 2.16191 A42 2.13323 0.00025 -0.00026 0.00088 0.00062 2.13385 A43 2.05711 0.00044 -0.00234 0.00543 0.00309 2.06020 A44 2.09285 -0.00069 0.00259 -0.00632 -0.00373 2.08911 A45 1.99825 0.00011 -0.00054 0.00116 0.00062 1.99887 A46 2.07783 -0.00022 -0.00302 0.00548 0.00246 2.08029 A47 2.20710 0.00011 0.00355 -0.00664 -0.00308 2.20402 A48 2.04669 0.00007 0.00068 -0.00123 -0.00055 2.04614 A49 2.11182 -0.00007 0.00042 -0.00093 -0.00050 2.11131 A50 2.12468 0.00001 -0.00111 0.00216 0.00105 2.12573 A51 2.06795 0.00001 0.00115 -0.00228 -0.00113 2.06682 A52 2.12151 -0.00010 0.00065 -0.00141 -0.00076 2.12075 A53 2.09373 0.00009 -0.00181 0.00369 0.00189 2.09562 A54 1.92652 0.00137 0.00310 -0.00394 -0.00084 1.92568 A55 2.14415 -0.00059 -0.00057 0.00030 -0.00027 2.14387 A56 2.21250 -0.00078 -0.00253 0.00362 0.00109 2.21359 A57 1.92725 0.00008 0.00070 -0.00129 -0.00059 1.92666 A58 2.10535 -0.00017 0.00030 -0.00087 -0.00057 2.10478 A59 2.25057 0.00009 -0.00100 0.00216 0.00116 2.25173 A60 2.06941 -0.00008 0.00045 -0.00092 -0.00047 2.06894 A61 2.08464 -0.00008 0.00108 -0.00212 -0.00104 2.08360 A62 2.12914 0.00016 -0.00153 0.00304 0.00151 2.13065 A63 2.12337 0.00031 0.00286 -0.00504 -0.00218 2.12119 A64 2.08938 -0.00016 -0.00260 0.00476 0.00216 2.09154 A65 2.07044 -0.00015 -0.00026 0.00028 0.00002 2.07045 A66 1.99893 0.00131 0.00452 -0.00676 -0.00223 1.99669 A67 2.12510 -0.00064 -0.00163 0.00222 0.00059 2.12569 A68 2.15914 -0.00068 -0.00289 0.00454 0.00165 2.16078 A69 2.11079 0.00007 0.00029 -0.00044 -0.00015 2.11064 A70 2.10025 0.00001 -0.00094 0.00183 0.00089 2.10114 A71 2.07213 -0.00008 0.00064 -0.00138 -0.00073 2.07140 A72 2.11066 0.00014 -0.00103 0.00215 0.00112 2.11177 A73 2.07466 0.00000 -0.00237 0.00457 0.00221 2.07686 A74 2.09787 -0.00014 0.00339 -0.00672 -0.00333 2.09454 A75 2.09245 0.00001 0.00125 -0.00237 -0.00111 2.09134 A76 2.09815 -0.00001 0.00156 -0.00299 -0.00144 2.09672 A77 2.09258 0.00000 -0.00281 0.00536 0.00255 2.09513 A78 2.09237 0.00002 0.00245 -0.00465 -0.00221 2.09016 A79 2.09897 -0.00003 0.00028 -0.00057 -0.00029 2.09868 A80 2.09184 0.00001 -0.00272 0.00522 0.00250 2.09434 A81 2.08966 -0.00009 -0.00270 0.00504 0.00234 2.09200 A82 2.09577 0.00013 0.00080 -0.00136 -0.00056 2.09521 A83 2.09775 -0.00004 0.00190 -0.00368 -0.00178 2.09597 A84 3.14300 -0.00015 -0.00157 0.00010 -0.00147 3.14154 A85 3.14037 0.00005 0.00046 0.00007 0.00054 3.14091 D1 0.00611 0.00002 -0.00001 0.00042 0.00041 0.00652 D2 3.11079 0.00001 0.00523 -0.00905 -0.00382 3.10696 D3 -0.00206 -0.00007 -0.00130 0.00112 -0.00019 -0.00224 D4 3.13349 -0.00003 -0.00023 -0.00014 -0.00036 3.13313 D5 -2.80070 0.00155 0.01718 -0.01241 0.00478 -2.79593 D6 -0.72030 0.00140 0.01549 -0.01152 0.00398 -0.71632 D7 1.40514 -0.00048 0.01683 -0.01611 0.00072 1.40586 D8 3.11441 0.00010 0.00031 0.00117 0.00150 3.11590 D9 -0.00459 0.00017 0.00326 -0.00357 -0.00030 -0.00489 D10 -1.00367 -0.00062 -0.00036 -0.00286 -0.00322 -1.00689 D11 1.07984 0.00066 0.00043 0.00507 0.00550 1.08534 D12 3.13698 0.00022 0.00280 -0.00099 0.00181 3.13879 D13 2.10985 -0.00067 -0.00404 0.00311 -0.00093 2.10893 D14 -2.08982 0.00060 -0.00324 0.01103 0.00779 -2.08203 D15 -0.03268 0.00016 -0.00087 0.00497 0.00410 -0.02858 D16 -0.00027 -0.00021 -0.00328 0.00301 -0.00027 -0.00054 D17 -3.13595 -0.00003 -0.00354 0.00589 0.00235 -3.13361 D18 -3.11617 -0.00020 0.00006 -0.00248 -0.00240 -3.11857 D19 0.03133 -0.00003 -0.00020 0.00040 0.00021 0.03154 D20 -0.00837 0.00004 0.00132 -0.00182 -0.00051 -0.00887 D21 -3.11078 0.00006 -0.00428 0.00834 0.00406 -3.10673 D22 0.00687 -0.00011 -0.00241 0.00278 0.00037 0.00724 D23 -3.13228 -0.00005 -0.00076 0.00081 0.00006 -3.13222 D24 0.00814 -0.00007 -0.00228 0.00304 0.00076 0.00891 D25 -3.13967 -0.00003 -0.00174 0.00283 0.00109 -3.13858 D26 0.00489 0.00015 0.00173 -0.00104 0.00069 0.00558 D27 3.14029 -0.00004 0.00201 -0.00408 -0.00206 3.13823 D28 -0.00835 -0.00005 0.00041 -0.00133 -0.00092 -0.00927 D29 3.13959 -0.00009 -0.00015 -0.00110 -0.00125 3.13835 D30 -0.94351 0.00029 0.02875 -0.03643 -0.00768 -0.95118 D31 1.23537 -0.00001 0.02219 -0.02732 -0.00514 1.23023 D32 -3.00176 0.00008 0.02355 -0.02882 -0.00527 -3.00702 D33 -3.01296 -0.00079 0.02985 -0.03943 -0.00957 -3.02253 D34 -0.83409 -0.00108 0.02329 -0.03031 -0.00703 -0.84111 D35 1.21197 -0.00100 0.02465 -0.03181 -0.00716 1.20481 D36 1.14775 0.00120 0.03028 -0.03609 -0.00581 1.14193 D37 -2.95656 0.00090 0.02371 -0.02698 -0.00327 -2.95984 D38 -0.91050 0.00099 0.02508 -0.02848 -0.00340 -0.91391 D39 1.09781 0.00242 0.03772 0.01112 0.04884 1.14665 D40 -0.98066 0.00089 0.03369 0.00813 0.04181 -0.93885 D41 -3.08105 0.00130 0.03444 0.00834 0.04278 -3.03827 D42 -3.13170 0.00028 0.03365 0.01265 0.04631 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0.00015 -0.00234 0.00158 -0.00076 1.06069 D62 -1.02513 0.00016 -0.00442 0.00556 0.00114 -1.02399 D63 1.96693 0.00024 -0.00070 0.00140 0.00071 1.96764 D64 -1.21653 0.00023 0.00528 -0.00944 -0.00415 -1.22067 D65 -2.12326 -0.00016 -0.00770 0.01156 0.00385 -2.11941 D66 0.97647 -0.00017 -0.00172 0.00072 -0.00101 0.97546 D67 -0.06764 -0.00016 -0.00239 0.00187 -0.00052 -0.06816 D68 3.03208 -0.00017 0.00359 -0.00897 -0.00537 3.02671 D69 -0.00370 0.00073 0.00451 -0.00083 0.00370 0.00000 D70 -3.13778 -0.00026 0.00025 -0.00700 -0.00675 3.13866 D71 3.12692 0.00133 0.00562 0.01111 0.01674 -3.13953 D72 -0.00717 0.00034 0.00136 0.00494 0.00629 -0.00088 D73 3.13786 0.00019 -0.00059 0.00649 0.00590 -3.13943 D74 -0.00060 0.00060 0.00241 0.00742 0.00985 0.00925 D75 0.00699 -0.00040 -0.00168 -0.00515 -0.00683 0.00015 D76 -3.13147 0.00001 0.00131 -0.00421 -0.00288 -3.13436 D77 -3.13165 -0.00104 -0.00451 -0.00746 -0.01196 3.13957 D78 0.00879 -0.00083 -0.00366 -0.00560 -0.00926 -0.00047 D79 0.00259 -0.00007 -0.00033 -0.00141 -0.00174 0.00085 D80 -3.14015 0.00014 0.00051 0.00045 0.00096 -3.13919 D81 -0.00239 0.00018 0.00100 0.00193 0.00293 0.00054 D82 3.13986 0.00021 0.00089 0.00223 0.00311 -3.14022 D83 3.13600 -0.00023 -0.00208 0.00100 -0.00106 3.13494 D84 -0.00494 -0.00020 -0.00219 0.00129 -0.00088 -0.00582 D85 -0.00208 0.00011 0.00235 -0.00241 -0.00006 -0.00214 D86 -3.13699 0.00007 0.00116 -0.00101 0.00014 -3.13684 D87 3.13686 0.00005 0.00053 -0.00025 0.00029 3.13714 D88 0.00195 0.00001 -0.00066 0.00115 0.00049 0.00244 D89 -3.04697 -0.00004 0.00064 -0.00212 -0.00149 -3.04846 D90 0.09589 -0.00006 0.00062 -0.00241 -0.00179 0.09410 D91 0.09739 0.00002 0.00252 -0.00437 -0.00185 0.09554 D92 -3.04294 0.00000 0.00251 -0.00465 -0.00215 -3.04509 D93 -3.14118 0.00001 -0.00039 0.00093 0.00054 -3.14063 D94 0.00254 -0.00017 -0.00045 -0.00217 -0.00262 -0.00008 D95 0.00158 -0.00021 -0.00124 -0.00095 -0.00218 -0.00060 D96 -3.13789 -0.00038 -0.00130 -0.00404 -0.00535 3.13994 D97 3.14111 -0.00006 0.00006 -0.00121 -0.00115 3.13996 D98 -0.00262 0.00011 0.00013 0.00191 0.00204 -0.00058 D99 -0.00112 -0.00009 0.00017 -0.00151 -0.00133 -0.00246 D100 3.13833 0.00008 0.00024 0.00162 0.00186 3.14019 D101 -3.13607 -0.00002 0.00026 -0.00075 -0.00049 -3.13655 D102 0.01212 -0.00001 0.00107 -0.00214 -0.00107 0.01105 D103 0.00427 0.00000 0.00027 -0.00046 -0.00019 0.00409 D104 -3.13073 0.00001 0.00108 -0.00185 -0.00077 -3.13150 D105 3.13710 0.00001 -0.00046 0.00110 0.00064 3.13774 D106 -0.00229 0.00001 -0.00065 0.00138 0.00074 -0.00156 D107 -0.00326 -0.00000 -0.00048 0.00082 0.00035 -0.00292 D108 3.14053 -0.00001 -0.00066 0.00110 0.00044 3.14097 D109 -0.00240 0.00000 0.00012 -0.00022 -0.00010 -0.00250 D110 -3.14080 0.00001 0.00040 -0.00065 -0.00025 -3.14105 D111 3.13270 -0.00001 -0.00068 0.00116 0.00048 3.13318 D112 -0.00569 -0.00000 -0.00041 0.00074 0.00033 -0.00536 D113 0.00040 0.00000 0.00029 -0.00050 -0.00021 0.00019 D114 -3.13965 -0.00001 -0.00007 0.00005 -0.00003 -3.13968 D115 3.13976 0.00001 0.00047 -0.00078 -0.00030 3.13946 D116 -0.00029 -0.00000 0.00011 -0.00022 -0.00012 -0.00040 D117 -0.00055 -0.00000 -0.00031 0.00055 0.00024 -0.00031 D118 -3.14141 0.00001 0.00016 -0.00014 0.00003 -3.14138 D119 3.13786 -0.00001 -0.00057 0.00095 0.00038 3.13824 D120 -0.00300 0.00001 -0.00010 0.00027 0.00017 -0.00283 D121 0.00154 -0.00000 0.00010 -0.00019 -0.00008 0.00146 D122 -3.14079 -0.00001 -0.00037 0.00050 0.00013 -3.14066 D123 -3.14159 0.00001 0.00047 -0.00074 -0.00027 3.14133 D124 -0.00073 -0.00000 -0.00000 -0.00006 -0.00006 -0.00079 Item Value Threshold Converged? Maximum Force 0.003155 0.000002 NO RMS Force 0.000693 0.000001 NO Maximum Displacement 0.478399 0.000006 NO RMS Displacement 0.077004 0.000004 NO Predicted change in Energy=-6.830352D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.786517 -1.762251 2.583672 2 9 0 -3.608343 -1.079566 1.751297 3 9 0 -7.033909 -1.141560 -1.461065 4 8 0 -0.876768 0.288463 -1.261137 5 7 0 -2.148966 2.069828 0.724654 6 7 0 1.558390 -1.015122 0.243528 7 7 0 -1.805112 2.792182 -0.379940 8 7 0 -3.499318 3.802017 0.719827 9 7 0 8.679666 0.984718 -1.671807 10 6 0 -1.573639 -0.208272 -0.132227 11 6 0 -0.889040 -1.564292 0.282481 12 6 0 -1.462933 0.819987 1.031227 13 6 0 -3.054389 -0.466576 -0.482221 14 6 0 -0.826989 -2.551345 -0.898494 15 6 0 0.489053 -1.388499 0.882198 16 6 0 -3.997822 -0.885884 0.461237 17 6 0 -3.526695 -0.285229 -1.789093 18 6 0 2.679865 -0.988852 1.057992 19 6 0 -5.333568 -1.120186 0.167673 20 6 0 -4.858887 -0.507700 -2.136778 21 6 0 -3.159498 2.689642 1.363269 22 6 0 2.448757 -1.365405 2.359499 23 6 0 -5.740122 -0.922446 -1.146525 24 6 0 3.974172 -0.573859 0.486469 25 6 0 -2.648028 3.815780 -0.340517 26 6 0 5.163718 -0.634554 1.236795 27 6 0 4.035911 -0.102889 -0.838934 28 6 0 6.373826 -0.235270 0.688416 29 6 0 5.240610 0.298255 -1.399574 30 6 0 6.420296 0.235341 -0.637295 31 6 0 7.665743 0.648090 -1.207684 32 1 0 -1.522927 -1.996457 1.059736 33 1 0 -0.408599 1.044588 1.202583 34 1 0 -1.898143 0.426937 1.948462 35 1 0 -0.180230 -2.166065 -1.687749 36 1 0 -1.823652 -2.722023 -1.312173 37 1 0 -0.429034 -3.511201 -0.559299 38 1 0 -1.068892 1.245246 -1.330148 39 1 0 -2.820530 0.032553 -2.546107 40 1 0 -6.025036 -1.442258 0.936621 41 1 0 -5.210908 -0.364810 -3.152039 42 1 0 -3.599074 2.307905 2.273669 43 1 0 3.144267 -1.425509 3.183655 44 1 0 -2.639586 4.590193 -1.095276 45 1 0 5.150521 -1.001379 2.256873 46 1 0 3.124650 -0.054275 -1.421637 47 1 0 7.282395 -0.287949 1.277927 48 1 0 5.273878 0.660771 -2.421261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.524787 0.000000 3 F 8.826337 4.696554 0.000000 4 O 4.664172 4.290428 6.324186 0.000000 5 N 5.172797 3.619732 6.241238 2.955523 0.000000 6 N 2.574930 5.382625 8.760663 3.145369 4.846946 7 N 6.020165 4.773285 6.632004 2.811928 1.363876 8 N 7.266593 4.990558 6.456669 4.811138 2.196350 9 N 9.378525 12.921845 15.858182 9.590560 11.143597 10 C 3.919349 2.906344 5.696612 1.416620 2.500996 11 C 2.853447 3.128416 6.401412 2.411557 3.871660 12 C 3.760061 2.954588 6.410535 2.425086 1.458331 13 C 5.082423 2.381433 4.153351 2.432864 2.951217 14 C 3.918106 4.113813 6.389822 2.863301 5.073210 15 C 1.767255 4.199932 7.883326 3.044923 4.352469 16 C 5.306849 1.361418 3.602561 3.753218 3.496268 17 C 6.317156 3.629325 3.625115 2.762240 3.709899 18 C 2.551590 6.326963 10.036253 4.433907 5.725752 19 C 6.610956 2.342204 2.354656 4.887623 4.541818 20 C 7.465061 4.124078 2.364125 4.154263 4.709047 21 C 6.072871 3.815620 6.137266 4.226586 1.346542 22 C 1.723596 6.094266 10.225839 5.186849 5.967630 23 C 7.564170 3.600908 1.349382 5.013148 5.035019 24 C 3.996459 7.703900 11.193437 5.227748 6.673727 25 C 7.173661 5.409464 6.713181 4.053008 2.105232 26 C 4.716531 8.798398 12.502704 6.601446 7.813533 27 C 5.002626 8.130056 11.135834 4.946294 6.739302 28 C 6.094398 10.074038 13.609151 7.526364 8.829086 29 C 6.320671 9.493701 12.358830 6.118952 7.890288 30 C 6.790027 10.392688 13.549542 7.323875 8.868624 31 C 8.216318 11.783267 14.810362 8.550244 10.103651 32 H 2.776826 2.380736 6.120148 3.320366 4.127817 33 H 3.348738 3.879624 7.467865 2.619318 2.075671 34 H 3.521850 2.287621 6.360908 3.371040 2.063907 35 H 4.398034 4.975889 6.933535 2.586864 5.257223 36 H 4.786623 3.907382 5.446725 3.156298 5.216927 37 H 3.796664 4.621657 7.074797 3.889793 5.979513 38 H 5.273098 4.620483 6.426151 0.978320 2.463473 39 H 6.522786 4.508341 4.506487 2.344109 3.911440 40 H 7.015156 2.575974 2.618615 5.859198 5.234845 41 H 8.415482 5.207859 2.605008 4.773578 5.507422 42 H 5.991300 3.427524 6.135563 4.897342 2.135169 43 H 2.456087 6.911518 11.191485 6.233988 6.803115 44 H 8.101011 6.417760 7.231658 4.651873 3.147236 45 H 4.441875 8.773791 12.739821 7.097062 8.066133 46 H 4.942322 7.513450 10.216656 4.019275 6.076956 47 H 6.787855 10.929727 14.600935 8.564522 9.737340 48 H 7.145404 9.966588 12.476057 6.270163 8.184181 6 7 8 9 10 6 N 0.000000 7 N 5.118341 0.000000 8 N 7.000864 2.258227 0.000000 9 N 7.640710 10.717574 12.727322 0.000000 10 C 3.256041 3.019546 4.529531 10.436656 0.000000 11 C 2.508589 4.500761 5.983485 10.093405 1.574627 12 C 3.621669 2.449088 3.624408 10.497897 1.556662 13 C 4.701631 3.491512 4.456878 11.883156 1.543320 14 C 3.058468 5.457004 7.079937 10.172426 2.575780 15 C 1.300304 4.932978 6.547895 8.901754 2.583930 16 C 5.561977 4.363912 4.721418 12.991063 2.586121 17 C 5.524706 3.797370 4.795937 12.272806 2.562334 18 C 1.386271 6.039774 7.826179 6.880726 4.485334 19 C 6.893176 5.296839 5.281802 14.289333 3.880541 20 C 6.863292 4.827137 5.346240 13.628497 3.860148 21 C 6.102258 2.209899 1.329238 12.340350 3.626204 22 C 2.322237 6.548699 8.048005 7.784518 4.871071 23 C 7.430284 5.465384 5.552028 14.554844 4.347232 24 C 2.467740 6.743962 8.663475 5.406384 5.594162 25 C 6.432160 1.326581 1.359857 11.751762 4.170215 26 C 3.758963 7.932271 9.746723 4.841890 6.888244 27 C 2.853419 6.535262 8.628887 4.841594 5.654873 28 C 4.898420 8.786459 10.666754 3.517943 7.989767 29 C 4.240695 7.543310 9.651661 3.517449 6.949585 30 C 5.096827 8.617482 10.628344 2.595483 8.022150 31 C 6.494002 9.745736 11.761001 1.164804 9.341100 32 H 3.335225 5.008328 6.135467 10.974590 2.149640 33 H 3.005201 2.740203 4.170014 9.532170 2.169953 34 H 4.115089 3.320316 3.932489 11.194084 2.199559 35 H 2.842058 5.379109 7.240909 9.403480 2.862550 36 H 4.095354 5.592482 7.035622 11.144010 2.788140 37 H 3.290105 6.454331 8.034050 10.218580 3.521627 38 H 3.806354 1.959061 4.080005 9.758022 1.949999 39 H 5.296661 3.652246 5.033481 11.572620 2.727554 40 H 7.627002 6.121403 5.824832 15.130180 4.741317 41 H 7.601064 5.408380 5.939977 14.034257 4.730063 42 H 6.462462 3.239517 2.157950 12.964762 4.027638 43 H 3.365676 7.415152 8.805379 7.747602 5.893673 44 H 7.129864 2.107344 2.157535 11.893583 5.008889 45 H 4.117906 8.350132 10.012733 5.642160 7.179912 46 H 2.479752 5.787054 7.958254 5.656881 4.874445 47 H 5.861997 9.737480 11.544897 3.503281 8.967956 48 H 4.869761 7.669550 9.833759 3.502287 7.272097 11 12 13 14 15 11 C 0.000000 12 C 2.564129 0.000000 13 C 2.545286 2.545290 0.000000 14 C 1.540398 3.936258 3.079099 0.000000 15 C 1.513177 2.951249 3.907373 2.501008 0.000000 16 C 3.186960 3.108142 1.398570 3.831032 4.534521 17 C 3.589518 3.665354 1.401383 3.635499 4.947649 18 C 3.697246 4.520552 5.960427 4.308973 2.233893 19 C 4.468136 4.414954 2.458501 4.847079 5.872432 20 C 4.767482 4.830271 2.448564 4.686793 6.204071 21 C 4.941562 2.546408 3.657675 6.166369 5.493140 22 C 3.936299 4.673496 6.258425 4.769852 2.454260 23 C 5.097747 5.106175 2.803976 5.182056 6.567766 24 C 4.967233 5.639298 7.095811 5.373986 3.600874 25 C 5.694501 3.501558 4.303926 6.645886 6.198454 26 C 6.197661 6.787521 8.397648 6.642448 4.748332 27 C 5.258175 5.881027 7.108576 5.444840 4.146720 28 C 7.394613 7.914915 9.503427 7.728792 5.999836 29 C 6.623519 7.149720 8.380544 6.722133 5.534340 30 C 7.583605 8.079052 9.501915 7.768976 6.334458 31 C 8.961001 9.400798 10.802314 9.080665 7.747269 32 H 1.092110 2.817227 2.657732 2.151022 2.109312 33 H 2.807786 1.091526 3.481721 4.185727 2.613109 34 H 2.785457 1.088676 2.836104 4.257075 3.182991 35 H 2.178611 4.237294 3.549979 1.090716 2.767160 36 H 2.181001 4.262333 2.700107 1.092519 3.455743 37 H 2.170404 4.728415 4.020966 1.093044 2.725190 38 H 3.244445 2.431503 2.755270 3.828700 3.776014 39 H 3.779084 3.906461 2.136222 3.655866 4.972525 40 H 5.178923 5.093082 3.433630 5.622936 6.514538 41 H 5.649180 5.740277 3.433492 5.392416 7.057802 42 H 5.128647 2.884556 3.948335 6.431126 5.684398 43 H 4.970276 5.558911 7.265090 5.805371 3.514006 44 H 6.545251 4.485642 5.110657 7.370603 7.031611 45 H 6.378980 6.968310 8.666555 6.934649 4.875333 46 H 4.614528 5.275111 6.263626 4.703667 3.746222 47 H 8.330205 8.818682 10.487094 8.696085 6.893280 48 H 7.088207 7.571634 8.625011 7.060955 6.164973 16 17 18 19 20 16 C 0.000000 17 C 2.376286 0.000000 18 C 6.705089 6.864573 0.000000 19 C 1.387550 2.791214 8.063810 0.000000 20 C 2.762995 1.394674 8.201881 2.431245 0.000000 21 C 3.781644 4.349951 6.908159 4.546518 5.035996 22 C 6.737338 7.354157 1.374454 8.088809 8.622867 23 C 2.371044 2.391276 8.704050 1.389785 1.388953 24 C 7.978138 7.843755 1.474479 9.329209 9.214594 25 C 4.956854 4.437196 7.309361 5.642175 5.177542 26 C 9.197742 9.208762 2.515357 10.562759 10.575902 27 C 8.175841 7.624241 2.494417 9.478148 8.998095 28 C 10.394517 10.205922 3.788116 11.752333 11.585758 29 C 9.498075 8.795329 3.775406 10.783390 10.158390 30 C 10.535706 10.026976 4.285262 11.859121 11.402655 31 C 11.881798 11.246323 5.715929 13.190925 12.612115 32 H 2.777891 3.880620 4.321890 4.010563 4.854145 33 H 4.142323 4.521179 3.700593 5.478377 5.776331 34 H 2.888596 4.138681 4.873967 4.167367 5.131154 35 H 4.564100 3.840135 4.135827 5.576141 4.984138 36 H 3.353119 3.010942 5.376173 4.132231 3.846537 37 H 4.546431 4.638404 4.317768 5.504534 5.579701 38 H 4.040966 2.931515 4.974694 5.101588 4.252945 39 H 3.357628 1.082924 6.654858 3.874115 2.148098 40 H 2.155258 3.874266 8.717545 1.083116 3.417467 41 H 3.846930 2.168071 8.965383 3.406776 1.084017 42 H 3.693805 4.820334 7.195245 4.381267 5.382082 43 H 7.662388 8.398226 2.219185 9.003503 9.654008 44 H 5.852774 5.003807 8.003678 6.439022 5.656726 45 H 9.323616 9.600873 2.746200 10.690883 10.942401 46 H 7.413932 6.665489 2.686974 8.671996 8.028318 47 H 11.325538 11.235793 4.660786 12.692038 12.614248 48 H 9.831854 8.873817 4.642775 11.063105 10.203881 21 22 23 24 25 21 C 0.000000 22 C 6.992025 0.000000 23 C 5.099594 8.918866 0.000000 24 C 7.893571 2.541983 9.856759 0.000000 25 C 2.105392 7.753193 5.715022 7.987890 0.000000 26 C 8.963380 3.027477 11.164982 1.407725 9.127802 27 C 8.026321 3.787212 9.815147 1.407948 7.763983 28 C 9.994738 4.413149 12.271388 2.431823 9.943016 29 C 9.160450 4.969189 11.051273 2.433436 8.702023 30 C 10.089514 5.226498 12.226020 2.810902 9.754083 31 C 11.312098 6.632941 13.497687 4.241581 10.824053 32 H 4.972928 4.226332 4.879121 5.707059 6.083474 33 H 3.209278 3.912928 6.149201 4.726613 3.882745 34 H 2.655805 4.719850 5.114742 6.133768 4.157645 35 H 6.462401 4.892120 5.722929 4.951909 6.609654 36 H 6.182927 5.794400 4.313312 6.439293 6.660825 37 H 7.042879 4.626608 5.937521 5.395353 7.658750 38 H 3.702891 5.727377 5.152960 5.660542 3.175009 39 H 4.739013 7.333801 3.375629 7.465402 4.382601 40 H 5.046378 8.592767 2.165844 10.046935 6.378262 41 H 5.824600 9.489401 2.147816 9.881708 5.652464 42 H 1.080638 7.076499 5.168847 8.297753 3.164197 43 H 7.745045 1.080083 9.896257 2.947687 8.569807 44 H 3.150690 8.561301 6.324962 8.538803 1.081411 45 H 9.136660 2.728108 11.410322 2.168155 9.527267 46 H 7.401033 4.058680 8.911430 2.152330 7.033489 47 H 10.858474 5.069001 13.261468 3.413575 10.866153 48 H 9.463657 5.911206 11.199988 3.415910 8.777254 26 27 28 29 30 26 C 0.000000 27 C 2.421418 0.000000 28 C 1.387267 2.795741 0.000000 29 C 2.797586 1.387997 2.434857 0.000000 30 C 2.418247 2.416682 1.407531 1.405947 0.000000 31 C 3.725693 3.725001 2.458571 2.457738 1.430679 32 H 6.826225 6.171809 8.099282 7.553764 8.423516 33 H 5.819914 5.023759 6.921249 6.264328 7.118556 34 H 7.176567 6.577483 8.393551 7.885918 8.713167 35 H 6.281421 4.770013 7.233932 5.961663 7.101911 36 H 7.725160 6.435705 8.796871 7.683328 8.784313 37 H 6.540636 5.624101 7.652935 6.882070 7.807431 38 H 6.997733 5.302619 7.852425 6.380551 7.588669 39 H 8.860225 7.067076 9.750387 8.146602 9.438090 40 H 11.221884 10.303841 12.459943 11.636235 12.656138 41 H 11.267985 9.535341 12.205406 10.618146 11.915076 42 H 9.301596 8.590298 10.413429 9.781177 10.637529 43 H 2.914456 4.327305 4.251228 5.326538 5.300042 44 H 9.676161 8.164128 10.378258 8.978353 10.062602 45 H 1.084109 3.410814 2.131538 3.881593 3.393820 46 H 3.400262 1.082730 3.878431 2.145240 3.400052 47 H 2.147236 3.880079 1.084342 3.417826 2.164515 48 H 3.882187 2.149302 3.418020 1.084605 2.162822 31 32 33 34 35 31 C 0.000000 32 H 9.826824 0.000000 33 H 8.435733 3.241926 0.000000 34 H 10.073633 2.608344 1.776674 0.000000 35 H 8.349205 3.062723 4.326021 4.785072 0.000000 36 H 10.070611 2.498567 4.744864 4.533568 1.775101 37 H 9.123898 2.472312 4.884655 4.894494 1.773328 38 H 8.755881 4.052941 2.625067 3.479450 3.543253 39 H 10.589248 4.336214 4.571029 4.605159 3.541452 40 H 14.014457 4.537761 6.148130 4.642085 6.447710 41 H 13.061954 5.831169 6.634103 6.133220 5.540432 42 H 11.906759 4.930674 3.594764 2.556749 6.884601 43 H 6.635316 5.159430 4.759084 5.512092 5.944012 44 H 11.034157 7.019613 4.777947 5.210258 7.214325 45 H 4.588055 6.852607 6.016753 7.198532 6.733010 46 H 4.600068 5.615091 4.536285 6.067749 3.930992 47 H 2.683541 8.972196 7.805942 9.232712 8.247019 48 H 2.682153 8.085466 6.750563 8.401610 6.186787 36 37 38 39 40 36 H 0.000000 37 H 1.770475 0.000000 38 H 4.038467 4.860804 0.000000 39 H 3.178686 4.714324 2.453042 0.000000 40 H 4.934217 6.150897 6.076535 4.957148 0.000000 41 H 4.518303 6.283980 4.802902 2.497791 4.305908 42 H 6.427329 7.206723 4.529741 5.386427 4.662264 43 H 6.824489 5.579274 6.727411 8.398507 9.440633 44 H 7.360795 8.414654 3.702825 4.786412 7.209740 45 H 8.021084 6.735091 7.522974 9.363507 11.261904 46 H 5.622682 5.032159 4.391232 6.051209 9.550111 47 H 9.775144 8.557505 8.882384 10.807176 13.361760 48 H 7.940296 7.307219 6.462420 8.119710 11.973452 41 42 43 44 45 41 H 0.000000 42 H 6.259371 0.000000 43 H 10.539216 7.761386 0.000000 44 H 5.949288 4.180819 9.378213 0.000000 45 H 11.705587 9.354520 2.250303 10.158166 0.000000 46 H 8.518935 8.027680 4.805141 7.409725 4.304950 47 H 13.255684 11.231044 4.695737 11.308143 2.451980 48 H 10.560142 10.172743 6.348455 8.934289 4.966175 46 47 48 46 H 0.000000 47 H 4.962772 0.000000 48 H 2.475827 4.314882 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689472 0.0618148 0.0587733 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.9926628224 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.004966 0.015854 0.003580 Rot= 0.999999 -0.000690 -0.000110 0.000779 Ang= -0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1889. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2170 1035. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2658. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2586 208. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -1795.44347177 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000463171 -0.000131251 0.000126633 2 9 0.000209068 -0.000586787 0.000036703 3 9 0.000110608 -0.000045125 0.000086824 4 8 0.000166761 -0.000480717 0.000543231 5 7 0.000669447 0.000784598 -0.001135096 6 7 0.000502997 0.000329454 0.000204800 7 7 0.001165376 -0.001763152 -0.001163229 8 7 -0.001273741 0.000784513 0.000907213 9 7 -0.000571600 -0.000193897 0.000254781 10 6 -0.000182640 0.000050084 0.000063244 11 6 -0.000138088 0.000918591 -0.000812233 12 6 0.000742334 -0.000044973 -0.000391915 13 6 -0.000143065 0.000564502 -0.000191669 14 6 0.000101294 0.000235059 0.000081320 15 6 0.000599857 0.000238331 0.000087078 16 6 0.000216827 0.000064754 -0.000069355 17 6 0.000324429 -0.000226022 0.000365671 18 6 -0.000417969 -0.000089299 -0.000897384 19 6 -0.000298181 -0.000015463 -0.000380618 20 6 -0.000223056 -0.000138249 0.000233476 21 6 0.000148632 0.001841122 -0.002076472 22 6 -0.000345432 0.000004387 0.000228557 23 6 -0.000099739 0.000077396 -0.000042941 24 6 -0.000081997 0.000120979 -0.000485849 25 6 -0.000485766 -0.002208449 0.003121262 26 6 -0.000359082 0.000181647 -0.000581581 27 6 -0.000408875 -0.000480037 0.001074127 28 6 -0.000361325 0.000192786 -0.000728846 29 6 0.000467605 -0.000157153 0.000755960 30 6 0.000086128 -0.000040959 0.000209098 31 6 0.001160390 0.000367206 -0.000474591 32 1 -0.000775983 -0.000140945 0.000567303 33 1 0.000306770 -0.000168816 -0.000109884 34 1 -0.000048675 0.000059906 -0.000031287 35 1 0.000091899 0.000192849 -0.000003166 36 1 0.000022604 0.000017316 0.000024842 37 1 0.000170609 -0.000080404 0.000002135 38 1 -0.000145487 -0.000129506 0.000335239 39 1 0.000203775 0.000044880 0.000059489 40 1 0.000032598 0.000030822 -0.000093391 41 1 0.000016987 -0.000008766 0.000155541 42 1 -0.000266208 0.000217556 -0.000067188 43 1 -0.000180081 0.000045640 -0.000077110 44 1 -0.000073356 -0.000127322 0.000280263 45 1 -0.000045202 -0.000075057 0.000085615 46 1 -0.000450282 -0.000108689 0.000038971 47 1 0.000141522 0.000099107 -0.000243217 48 1 0.000180485 -0.000022449 0.000127646 ------------------------------------------------------------------- Cartesian Forces: Max 0.003121262 RMS 0.000580323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611904 RMS 0.000475180 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.27D-04 DEPred=-6.83D-04 R= 6.26D-01 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.5227D-01 8.6088D-01 Trust test= 6.26D-01 RLast= 2.87D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00226 0.00242 0.00280 0.00614 0.00786 Eigenvalues --- 0.00934 0.01103 0.01152 0.01390 0.01573 Eigenvalues --- 0.01585 0.01642 0.01655 0.01666 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02113 0.02129 0.02130 0.02136 Eigenvalues --- 0.02163 0.02169 0.02188 0.02195 0.02196 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02466 0.02500 0.02584 0.03616 0.04638 Eigenvalues --- 0.04808 0.05027 0.05420 0.05485 0.05604 Eigenvalues --- 0.05815 0.06410 0.06858 0.09305 0.12785 Eigenvalues --- 0.14291 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16091 0.16932 Eigenvalues --- 0.17074 0.18353 0.19092 0.21739 0.22176 Eigenvalues --- 0.22528 0.22863 0.23326 0.23622 0.23862 Eigenvalues --- 0.23987 0.24415 0.24629 0.24822 0.24984 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25401 0.26367 0.27182 0.27953 0.28375 Eigenvalues --- 0.28519 0.29880 0.31476 0.31798 0.34418 Eigenvalues --- 0.34478 0.34551 0.34639 0.34788 0.34955 Eigenvalues --- 0.35256 0.35350 0.35430 0.35438 0.35535 Eigenvalues --- 0.35597 0.35617 0.35652 0.35862 0.35918 Eigenvalues --- 0.36040 0.37388 0.40533 0.41099 0.41778 Eigenvalues --- 0.42128 0.42460 0.43038 0.44675 0.44991 Eigenvalues --- 0.46044 0.46132 0.46499 0.46686 0.46861 Eigenvalues --- 0.47106 0.47551 0.47747 0.48587 0.50540 Eigenvalues --- 0.51293 0.51869 0.53958 0.54367 0.57987 Eigenvalues --- 0.60099 0.64382 1.25101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.40161437D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.36587 0.19412 0.44002 Iteration 1 RMS(Cart)= 0.03120543 RMS(Int)= 0.00023156 Iteration 2 RMS(Cart)= 0.00042058 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33963 -0.00021 0.00283 -0.00323 -0.00040 3.33923 R2 3.25712 0.00005 0.00288 -0.00274 0.00014 3.25726 R3 2.57271 0.00018 0.00252 -0.00237 0.00015 2.57285 R4 2.54996 -0.00012 -0.00376 0.00368 -0.00008 2.54988 R5 2.67702 -0.00090 -0.00470 0.00363 -0.00107 2.67595 R6 1.84876 -0.00012 -0.00047 0.00049 0.00002 1.84878 R7 2.57735 -0.00183 -0.00206 0.00034 -0.00172 2.57563 R8 2.75585 -0.00031 -0.00216 0.00209 -0.00008 2.75577 R9 2.54459 0.00097 0.00309 -0.00211 0.00097 2.54556 R10 2.45722 -0.00043 -0.00315 0.00282 -0.00034 2.45688 R11 2.61967 -0.00121 -0.00240 0.00105 -0.00135 2.61832 R12 2.50687 0.00059 0.00104 -0.00048 0.00057 2.50744 R13 2.51190 -0.00196 -0.00464 0.00292 -0.00172 2.51017 R14 2.56976 -0.00065 -0.00183 0.00102 -0.00081 2.56895 R15 2.20116 -0.00066 -0.00103 0.00076 -0.00027 2.20089 R16 2.97561 -0.00179 -0.00151 -0.00206 -0.00356 2.97205 R17 2.94167 -0.00087 -0.00136 -0.00012 -0.00148 2.94018 R18 2.91645 -0.00033 -0.00089 0.00052 -0.00037 2.91609 R19 2.91093 -0.00031 -0.00076 0.00023 -0.00053 2.91040 R20 2.85949 -0.00057 -0.00156 0.00054 -0.00102 2.85847 R21 2.06379 0.00091 0.00213 -0.00106 0.00107 2.06486 R22 2.06269 0.00024 0.00048 -0.00011 0.00037 2.06306 R23 2.05730 -0.00003 0.00072 -0.00058 0.00014 2.05744 R24 2.64291 -0.00007 -0.00104 0.00109 0.00005 2.64297 R25 2.64823 -0.00063 -0.00096 0.00027 -0.00068 2.64755 R26 2.06115 0.00012 -0.00040 0.00062 0.00022 2.06137 R27 2.06456 -0.00003 0.00028 -0.00034 -0.00006 2.06451 R28 2.06555 0.00014 0.00038 -0.00018 0.00021 2.06576 R29 2.62209 0.00028 -0.00010 0.00042 0.00032 2.62241 R30 2.63555 0.00019 -0.00035 0.00055 0.00020 2.63575 R31 2.04643 0.00010 0.00036 -0.00024 0.00012 2.04655 R32 2.59734 0.00050 0.00023 0.00032 0.00056 2.59790 R33 2.78636 -0.00027 -0.00016 -0.00025 -0.00041 2.78595 R34 2.62631 -0.00032 0.00031 -0.00070 -0.00039 2.62592 R35 2.04679 -0.00010 -0.00016 0.00002 -0.00014 2.04665 R36 2.62474 -0.00023 0.00018 -0.00048 -0.00030 2.62444 R37 2.04849 -0.00015 -0.00015 -0.00008 -0.00023 2.04827 R38 2.04211 -0.00003 0.00038 -0.00044 -0.00006 2.04205 R39 2.04106 -0.00018 -0.00026 0.00000 -0.00026 2.04080 R40 2.66022 -0.00036 -0.00180 0.00138 -0.00042 2.65980 R41 2.66064 -0.00127 -0.00201 0.00049 -0.00152 2.65912 R42 2.04357 -0.00028 -0.00040 -0.00003 -0.00043 2.04314 R43 2.62155 0.00043 0.00044 0.00005 0.00049 2.62204 R44 2.04867 0.00011 0.00096 -0.00080 0.00015 2.04882 R45 2.62293 0.00063 0.00074 -0.00004 0.00070 2.62364 R46 2.04606 0.00035 0.00083 -0.00031 0.00053 2.04659 R47 2.65985 -0.00081 -0.00169 0.00073 -0.00096 2.65889 R48 2.04911 -0.00002 0.00029 -0.00032 -0.00003 2.04908 R49 2.65685 -0.00041 -0.00116 0.00068 -0.00048 2.65638 R50 2.04961 -0.00012 0.00015 -0.00034 -0.00019 2.04941 R51 2.70359 0.00065 0.00205 -0.00121 0.00084 2.70443 A1 1.55921 -0.00063 -0.00252 0.00140 -0.00113 1.55808 A2 1.87815 -0.00067 0.00081 -0.00227 -0.00146 1.87669 A3 2.10084 -0.00061 -0.00139 0.00091 -0.00048 2.10036 A4 1.90659 0.00037 -0.00071 0.00117 0.00046 1.90704 A5 2.27553 0.00024 0.00200 -0.00208 -0.00007 2.27545 A6 1.96293 -0.00017 0.00150 -0.00213 -0.00063 1.96229 A7 1.79713 -0.00205 -0.00341 -0.00077 -0.00419 1.79294 A8 1.79864 -0.00218 -0.00368 -0.00165 -0.00533 1.79331 A9 1.87336 0.00017 -0.00068 -0.00186 -0.00254 1.87083 A10 1.90604 -0.00056 -0.00155 -0.00018 -0.00173 1.90431 A11 1.92831 0.00012 0.00135 0.00054 0.00189 1.93020 A12 1.91887 -0.00020 0.00038 -0.00146 -0.00109 1.91777 A13 1.91000 -0.00029 -0.00220 0.00347 0.00128 1.91128 A14 1.92654 0.00073 0.00261 -0.00056 0.00205 1.92858 A15 1.94702 0.00033 -0.00284 0.00272 -0.00011 1.94691 A16 1.98263 -0.00055 -0.00346 0.00030 -0.00314 1.97949 A17 1.85029 -0.00007 0.00099 -0.00034 0.00064 1.85093 A18 1.91943 -0.00003 -0.00128 0.00023 -0.00102 1.91841 A19 1.89173 0.00012 0.00538 -0.00261 0.00277 1.89450 A20 1.86765 0.00022 0.00197 -0.00067 0.00130 1.86895 A21 1.95578 -0.00093 -0.00097 -0.00039 -0.00136 1.95442 A22 1.88709 0.00046 0.00169 0.00018 0.00188 1.88897 A23 1.87390 0.00023 0.00137 -0.00202 -0.00066 1.87324 A24 1.89858 -0.00014 -0.00439 0.00345 -0.00093 1.89765 A25 1.94206 0.00047 0.00035 0.00026 0.00061 1.94266 A26 1.90515 -0.00006 0.00215 -0.00159 0.00056 1.90572 A27 2.14649 0.00019 0.00120 -0.00073 0.00047 2.14697 A28 2.10970 -0.00026 -0.00144 0.00094 -0.00049 2.10921 A29 2.02700 0.00007 0.00022 -0.00021 0.00001 2.02701 A30 1.93084 -0.00028 -0.00557 0.00457 -0.00100 1.92983 A31 1.93227 0.00003 0.00026 -0.00001 0.00025 1.93252 A32 1.91713 0.00006 0.00142 -0.00114 0.00028 1.91741 A33 1.89878 0.00010 0.00130 -0.00119 0.00012 1.89890 A34 1.89532 0.00005 0.00136 -0.00148 -0.00012 1.89520 A35 1.88857 0.00004 0.00139 -0.00091 0.00049 1.88906 A36 1.97707 0.00068 0.00093 0.00041 0.00135 1.97842 A37 2.10633 -0.00017 0.00113 -0.00147 -0.00032 2.10601 A38 2.19895 -0.00051 -0.00183 0.00092 -0.00090 2.19805 A39 2.08162 0.00001 -0.00044 0.00060 0.00016 2.08179 A40 2.03965 0.00009 0.00041 -0.00042 -0.00001 2.03964 A41 2.16191 -0.00010 0.00003 -0.00018 -0.00015 2.16176 A42 2.13385 -0.00003 -0.00060 0.00056 -0.00004 2.13381 A43 2.06020 -0.00018 -0.00376 0.00336 -0.00040 2.05981 A44 2.08911 0.00021 0.00436 -0.00392 0.00043 2.08955 A45 1.99887 -0.00002 -0.00081 0.00075 -0.00006 1.99881 A46 2.08029 -0.00092 -0.00388 0.00195 -0.00193 2.07836 A47 2.20402 0.00094 0.00469 -0.00271 0.00198 2.20600 A48 2.04614 0.00005 0.00087 -0.00069 0.00018 2.04632 A49 2.11131 0.00001 0.00065 -0.00061 0.00004 2.11135 A50 2.12573 -0.00006 -0.00152 0.00130 -0.00022 2.12551 A51 2.06682 0.00013 0.00160 -0.00133 0.00027 2.06709 A52 2.12075 -0.00004 0.00098 -0.00103 -0.00004 2.12070 A53 2.09562 -0.00010 -0.00258 0.00236 -0.00023 2.09539 A54 1.92568 0.00124 0.00291 0.00011 0.00302 1.92871 A55 2.14387 -0.00027 -0.00027 -0.00014 -0.00040 2.14347 A56 2.21359 -0.00097 -0.00263 -0.00000 -0.00264 2.21096 A57 1.92666 0.00014 0.00091 -0.00043 0.00048 1.92714 A58 2.10478 -0.00014 0.00059 -0.00110 -0.00050 2.10427 A59 2.25173 0.00001 -0.00150 0.00153 0.00003 2.25176 A60 2.06894 -0.00003 0.00064 -0.00069 -0.00005 2.06889 A61 2.08360 0.00016 0.00149 -0.00116 0.00033 2.08393 A62 2.13065 -0.00012 -0.00213 0.00185 -0.00028 2.13037 A63 2.12119 0.00099 0.00358 -0.00146 0.00212 2.12331 A64 2.09154 -0.00075 -0.00337 0.00180 -0.00156 2.08997 A65 2.07045 -0.00024 -0.00021 -0.00034 -0.00056 2.06990 A66 1.99669 0.00261 0.00489 0.00116 0.00605 2.00274 A67 2.12569 -0.00118 -0.00163 -0.00098 -0.00261 2.12308 A68 2.16078 -0.00143 -0.00327 -0.00016 -0.00343 2.15736 A69 2.11064 0.00017 0.00032 0.00004 0.00036 2.11100 A70 2.10114 -0.00014 -0.00129 0.00094 -0.00034 2.10079 A71 2.07140 -0.00003 0.00096 -0.00098 -0.00002 2.07138 A72 2.11177 -0.00003 -0.00150 0.00138 -0.00012 2.11165 A73 2.07686 -0.00029 -0.00322 0.00228 -0.00094 2.07593 A74 2.09454 0.00033 0.00472 -0.00366 0.00106 2.09561 A75 2.09134 0.00029 0.00167 -0.00102 0.00065 2.09198 A76 2.09672 0.00016 0.00211 -0.00145 0.00066 2.09738 A77 2.09513 -0.00045 -0.00378 0.00247 -0.00131 2.09382 A78 2.09016 0.00052 0.00328 -0.00210 0.00118 2.09134 A79 2.09868 -0.00007 0.00040 -0.00037 0.00003 2.09871 A80 2.09434 -0.00045 -0.00368 0.00247 -0.00120 2.09313 A81 2.09200 -0.00070 -0.00356 0.00205 -0.00151 2.09049 A82 2.09521 0.00029 0.00097 -0.00034 0.00063 2.09585 A83 2.09597 0.00042 0.00259 -0.00172 0.00087 2.09684 A84 3.14154 0.00001 -0.00028 -0.00018 -0.00045 3.14108 A85 3.14091 0.00002 0.00001 0.00067 0.00069 3.14159 D1 0.00652 0.00002 -0.00027 0.00060 0.00033 0.00685 D2 3.10696 0.00007 0.00644 -0.00302 0.00341 3.11037 D3 -0.00224 -0.00008 -0.00088 -0.00125 -0.00214 -0.00438 D4 3.13313 -0.00003 0.00006 -0.00092 -0.00086 3.13227 D5 -2.79593 0.00012 0.01018 -0.00365 0.00652 -2.78940 D6 -0.71632 -0.00033 0.00938 -0.00657 0.00282 -0.71350 D7 1.40586 0.00030 0.01248 -0.00704 0.00544 1.41130 D8 3.11590 0.00011 -0.00071 0.00275 0.00203 3.11794 D9 -0.00489 0.00023 0.00269 0.00319 0.00589 0.00100 D10 -1.00689 0.00041 0.00176 0.00803 0.00979 -0.99710 D11 1.08534 -0.00003 -0.00315 0.01219 0.00904 1.09437 D12 3.13879 0.00026 0.00101 0.00933 0.01033 -3.13406 D13 2.10893 0.00026 -0.00251 0.00753 0.00502 2.11394 D14 -2.08203 -0.00018 -0.00743 0.01169 0.00426 -2.07777 D15 -0.02858 0.00011 -0.00327 0.00883 0.00556 -0.02302 D16 -0.00054 -0.00020 -0.00235 -0.00318 -0.00554 -0.00607 D17 -3.13361 -0.00015 -0.00421 0.00053 -0.00367 -3.13728 D18 -3.11857 -0.00005 0.00157 -0.00273 -0.00116 -3.11974 D19 0.03154 0.00000 -0.00029 0.00098 0.00070 0.03224 D20 -0.00887 0.00005 0.00133 0.00025 0.00158 -0.00730 D21 -3.10673 -0.00003 -0.00586 0.00417 -0.00170 -3.10843 D22 0.00724 -0.00011 -0.00209 -0.00127 -0.00335 0.00389 D23 -3.13222 -0.00005 -0.00062 -0.00062 -0.00123 -3.13346 D24 0.00891 -0.00017 -0.00224 -0.00226 -0.00450 0.00441 D25 -3.13858 -0.00008 -0.00203 0.00011 -0.00192 -3.14050 D26 0.00558 0.00008 0.00089 0.00167 0.00256 0.00814 D27 3.13823 0.00003 0.00285 -0.00223 0.00062 3.13885 D28 -0.00927 0.00006 0.00090 0.00044 0.00134 -0.00793 D29 3.13835 -0.00003 0.00068 -0.00197 -0.00130 3.13705 D30 -0.95118 0.00005 0.02696 -0.00011 0.02686 -0.92432 D31 1.23023 -0.00014 0.02031 0.00263 0.02294 1.25317 D32 -3.00702 -0.00022 0.02144 0.00177 0.02321 -2.98381 D33 -3.02253 0.00073 0.02901 0.00200 0.03102 -2.99151 D34 -0.84111 0.00053 0.02235 0.00475 0.02709 -0.81402 D35 1.20481 0.00045 0.02349 0.00388 0.02737 1.23218 D36 1.14193 0.00013 0.02695 0.00140 0.02836 1.17029 D37 -2.95984 -0.00006 0.02030 0.00415 0.02444 -2.93540 D38 -0.91391 -0.00014 0.02143 0.00328 0.02471 -0.88920 D39 1.14665 0.00013 -0.00199 0.02004 0.01805 1.16470 D40 -0.93885 0.00022 -0.00062 0.01779 0.01716 -0.92168 D41 -3.03827 0.00010 -0.00066 0.01736 0.01670 -3.02157 D42 -3.08540 -0.00011 -0.00350 0.01683 0.01332 -3.07207 D43 1.11229 -0.00001 -0.00214 0.01457 0.01244 1.12473 D44 -0.98713 -0.00013 -0.00218 0.01415 0.01197 -0.97516 D45 -0.97660 -0.00013 -0.00432 0.01985 0.01552 -0.96108 D46 -3.06210 -0.00003 -0.00296 0.01759 0.01464 -3.04746 D47 1.12167 -0.00015 -0.00300 0.01717 0.01417 1.13584 D48 -3.07493 -0.00041 -0.02346 -0.01046 -0.03392 -3.10884 D49 0.06451 -0.00017 -0.01571 -0.01313 -0.02884 0.03567 D50 1.14917 -0.00052 -0.02209 -0.01063 -0.03272 1.11645 D51 -1.99458 -0.00028 -0.01435 -0.01330 -0.02765 -2.02222 D52 -0.96491 -0.00055 -0.02279 -0.01070 -0.03350 -0.99841 D53 2.17453 -0.00031 -0.01505 -0.01337 -0.02842 2.14611 D54 1.13629 -0.00024 -0.00602 -0.00259 -0.00862 1.12768 D55 -0.97005 -0.00020 -0.00415 -0.00412 -0.00828 -0.97832 D56 -3.05473 -0.00031 -0.00695 -0.00226 -0.00922 -3.06395 D57 -1.07992 0.00024 0.00157 -0.00521 -0.00364 -1.08356 D58 3.09692 0.00028 0.00344 -0.00673 -0.00330 3.09362 D59 1.01224 0.00018 0.00064 -0.00488 -0.00424 1.00800 D60 -3.11615 -0.00007 -0.00319 -0.00304 -0.00622 -3.12238 D61 1.06069 -0.00003 -0.00132 -0.00457 -0.00588 1.05481 D62 -1.02399 -0.00014 -0.00412 -0.00271 -0.00683 -1.03082 D63 1.96764 -0.00018 -0.00098 -0.00325 -0.00423 1.96340 D64 -1.22067 -0.00008 0.00669 -0.00739 -0.00069 -1.22137 D65 -2.11941 -0.00017 -0.00836 0.00078 -0.00758 -2.12699 D66 0.97546 -0.00007 -0.00068 -0.00335 -0.00404 0.97142 D67 -0.06816 0.00008 -0.00151 -0.00258 -0.00409 -0.07225 D68 3.02671 0.00017 0.00617 -0.00671 -0.00055 3.02617 D69 0.00000 -0.00025 0.00112 -0.00296 -0.00184 -0.00184 D70 3.13866 0.00009 0.00447 -0.00236 0.00211 3.14076 D71 -3.13953 -0.00048 -0.00629 -0.00040 -0.00669 3.13696 D72 -0.00088 -0.00014 -0.00295 0.00020 -0.00275 -0.00362 D73 -3.13943 -0.00006 -0.00419 0.00271 -0.00149 -3.14092 D74 0.00925 -0.00012 -0.00440 0.00270 -0.00171 0.00754 D75 0.00015 0.00017 0.00304 0.00021 0.00325 0.00340 D76 -3.13436 0.00010 0.00284 0.00020 0.00304 -3.13132 D77 3.13957 0.00035 0.00412 0.00022 0.00434 -3.13927 D78 -0.00047 0.00027 0.00306 0.00021 0.00326 0.00279 D79 0.00085 0.00002 0.00085 -0.00037 0.00049 0.00134 D80 -3.13919 -0.00006 -0.00021 -0.00038 -0.00059 -3.13979 D81 0.00054 -0.00008 -0.00109 -0.00043 -0.00153 -0.00098 D82 -3.14022 -0.00006 -0.00129 0.00042 -0.00087 -3.14109 D83 3.13494 -0.00001 -0.00092 -0.00039 -0.00131 3.13363 D84 -0.00582 0.00001 -0.00112 0.00047 -0.00066 -0.00648 D85 -0.00214 0.00012 0.00184 0.00168 0.00353 0.00139 D86 -3.13684 0.00007 0.00080 0.00132 0.00212 -3.13473 D87 3.13714 0.00005 0.00023 0.00099 0.00122 3.13837 D88 0.00244 0.00000 -0.00082 0.00063 -0.00019 0.00225 D89 -3.04846 -0.00005 0.00143 -0.00350 -0.00207 -3.05053 D90 0.09410 -0.00007 0.00161 -0.00425 -0.00264 0.09146 D91 0.09554 0.00002 0.00311 -0.00278 0.00033 0.09587 D92 -3.04509 0.00000 0.00329 -0.00353 -0.00024 -3.04533 D93 -3.14063 -0.00004 -0.00064 -0.00017 -0.00081 -3.14144 D94 -0.00008 0.00008 0.00131 0.00013 0.00144 0.00136 D95 -0.00060 0.00004 0.00043 -0.00015 0.00028 -0.00032 D96 3.13994 0.00016 0.00239 0.00014 0.00253 -3.14071 D97 3.13996 0.00007 0.00078 0.00055 0.00133 3.14129 D98 -0.00058 -0.00005 -0.00120 0.00025 -0.00094 -0.00152 D99 -0.00246 0.00005 0.00098 -0.00029 0.00068 -0.00177 D100 3.14019 -0.00007 -0.00100 -0.00059 -0.00159 3.13860 D101 -3.13655 -0.00001 0.00051 -0.00087 -0.00036 -3.13692 D102 0.01105 0.00001 0.00150 -0.00143 0.00007 0.01112 D103 0.00409 0.00001 0.00033 -0.00012 0.00020 0.00428 D104 -3.13150 0.00002 0.00132 -0.00068 0.00063 -3.13086 D105 3.13774 0.00001 -0.00076 0.00102 0.00026 3.13800 D106 -0.00156 -0.00000 -0.00096 0.00102 0.00006 -0.00150 D107 -0.00292 -0.00001 -0.00059 0.00029 -0.00029 -0.00321 D108 3.14097 -0.00002 -0.00079 0.00030 -0.00049 3.14048 D109 -0.00250 0.00000 0.00016 -0.00014 0.00001 -0.00249 D110 -3.14105 0.00001 0.00046 -0.00020 0.00026 -3.14078 D111 3.13318 -0.00002 -0.00083 0.00041 -0.00042 3.13276 D112 -0.00536 -0.00001 -0.00052 0.00036 -0.00017 -0.00553 D113 0.00019 0.00001 0.00036 -0.00019 0.00017 0.00036 D114 -3.13968 -0.00001 -0.00004 -0.00016 -0.00020 -3.13988 D115 3.13946 0.00001 0.00056 -0.00018 0.00037 3.13983 D116 -0.00040 -0.00000 0.00016 -0.00016 -0.00000 -0.00041 D117 -0.00031 -0.00001 -0.00039 0.00025 -0.00014 -0.00045 D118 -3.14138 0.00001 0.00011 0.00027 0.00037 -3.14100 D119 3.13824 -0.00001 -0.00068 0.00030 -0.00038 3.13785 D120 -0.00283 0.00000 -0.00018 0.00031 0.00013 -0.00270 D121 0.00146 0.00000 0.00013 -0.00008 0.00005 0.00151 D122 -3.14066 -0.00002 -0.00037 -0.00010 -0.00047 -3.14113 D123 3.14133 0.00002 0.00053 -0.00011 0.00042 -3.14144 D124 -0.00079 -0.00000 0.00003 -0.00013 -0.00009 -0.00088 Item Value Threshold Converged? Maximum Force 0.002612 0.000002 NO RMS Force 0.000475 0.000001 NO Maximum Displacement 0.125290 0.000006 NO RMS Displacement 0.031158 0.000004 NO Predicted change in Energy=-1.213875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766123 -1.764591 2.576518 2 9 0 -3.571094 -1.132637 1.745713 3 9 0 -7.053064 -1.119548 -1.405954 4 8 0 -0.881581 0.264483 -1.293708 5 7 0 -2.127917 2.065564 0.699468 6 7 0 1.555082 -1.018997 0.240733 7 7 0 -1.820475 2.772842 -0.424326 8 7 0 -3.481883 3.797336 0.719822 9 7 0 8.678294 0.992081 -1.644216 10 6 0 -1.569871 -0.216316 -0.153406 11 6 0 -0.890354 -1.572436 0.262182 12 6 0 -1.431883 0.819647 0.999197 13 6 0 -3.057089 -0.464522 -0.481756 14 6 0 -0.815245 -2.553872 -0.922345 15 6 0 0.482455 -1.394827 0.872041 16 6 0 -3.983917 -0.905326 0.468381 17 6 0 -3.551347 -0.257025 -1.776172 18 6 0 2.669646 -0.989323 1.063311 19 6 0 -5.324784 -1.133173 0.192826 20 6 0 -4.889702 -0.471329 -2.105251 21 6 0 -3.120780 2.691297 1.360707 22 6 0 2.428607 -1.361819 2.364496 23 6 0 -5.754144 -0.906394 -1.109154 24 6 0 3.966100 -0.572469 0.498616 25 6 0 -2.662175 3.796852 -0.364671 26 6 0 5.152328 -0.625489 1.254341 27 6 0 4.032786 -0.107545 -0.827829 28 6 0 6.363859 -0.224263 0.709879 29 6 0 5.239246 0.295511 -1.384220 30 6 0 6.415884 0.240684 -0.617087 31 6 0 7.663058 0.655019 -1.183651 32 1 0 -1.530509 -2.007140 1.033659 33 1 0 -0.373467 1.045663 1.142494 34 1 0 -1.844523 0.433425 1.929755 35 1 0 -0.166628 -2.159951 -1.705951 36 1 0 -1.808302 -2.729456 -1.342515 37 1 0 -0.412008 -3.512441 -0.585400 38 1 0 -1.062399 1.223355 -1.364411 39 1 0 -2.857521 0.075154 -2.538486 40 1 0 -6.002702 -1.473245 0.965972 41 1 0 -5.258993 -0.307348 -3.111016 42 1 0 -3.532773 2.318666 2.287594 43 1 0 3.117253 -1.417080 3.194554 44 1 0 -2.677941 4.563301 -1.127075 45 1 0 5.135633 -0.988295 2.275889 46 1 0 3.123579 -0.065414 -1.414748 47 1 0 7.270185 -0.271125 1.303293 48 1 0 5.276551 0.653332 -2.407314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461060 0.000000 3 F 8.798627 4.696519 0.000000 4 O 4.670195 4.292262 6.325768 0.000000 5 N 5.154500 3.661404 6.231758 2.961418 0.000000 6 N 2.575706 5.343740 8.764808 3.152643 4.825913 7 N 6.023608 4.798594 6.595020 2.815886 1.362966 8 N 7.240712 5.036372 6.438012 4.826689 2.198334 9 N 9.381700 12.886177 15.874236 9.593928 11.109429 10 C 3.912353 2.907093 5.696499 1.416052 2.499157 11 C 2.852541 3.095263 6.400529 2.407311 3.867535 12 C 3.741318 2.990807 6.414273 2.422489 1.458290 13 C 5.065587 2.381637 4.153434 2.433836 2.942786 14 C 3.919915 4.090617 6.418843 2.843491 5.068784 15 C 1.767042 4.154914 7.877124 3.050307 4.337987 16 C 5.267396 1.361496 3.602594 3.754717 3.510602 17 C 6.313416 3.629154 3.625331 2.762680 3.680947 18 C 2.552301 6.279574 10.032213 4.442835 5.699239 19 C 6.571135 2.342410 2.354407 4.889303 4.550667 20 C 7.455189 4.123830 2.364178 4.155124 4.682919 21 C 6.036650 3.869558 6.135129 4.236668 1.347055 22 C 1.723669 6.035879 10.206717 5.194676 5.939796 23 C 7.538870 3.600994 1.349340 5.014667 5.025253 24 C 3.997335 7.660179 11.195922 5.235736 6.643538 25 C 7.164738 5.438724 6.673467 4.063404 2.101233 26 C 4.720647 8.751957 12.501714 6.610042 7.781492 27 C 5.000647 8.092770 11.146948 4.950399 6.708897 28 C 6.098492 10.030024 13.612203 7.533234 8.795093 29 C 6.319834 9.458234 12.373509 6.121574 7.858112 30 C 6.792647 10.354157 13.560424 7.328805 8.835159 31 C 8.219556 11.746619 14.824397 8.554267 10.069705 32 H 2.777366 2.331473 6.102306 3.316327 4.129831 33 H 3.354493 3.915825 7.469922 2.608353 2.077152 34 H 3.473478 2.338262 6.377113 3.368459 2.063443 35 H 4.400668 4.955779 6.971042 2.561051 5.242868 36 H 4.787217 3.898002 5.486653 3.134464 5.221500 37 H 3.800093 4.591011 7.106537 3.871351 5.975732 38 H 5.272783 4.638655 6.432649 0.978330 2.470675 39 H 6.532895 4.508027 4.506941 2.343002 3.870194 40 H 6.963888 2.576185 2.618089 5.861036 5.254347 41 H 8.412706 5.207487 2.604918 4.774028 5.473038 42 H 5.936074 3.493794 6.152728 4.906549 2.135376 43 H 2.455717 6.849382 11.166402 6.242021 6.772449 44 H 8.100642 6.441611 7.177343 4.662029 3.142845 45 H 4.448105 8.724049 12.733323 7.107625 8.035566 46 H 4.937106 7.479714 10.231096 4.020545 6.048899 47 H 6.793701 10.884451 14.601893 8.572197 9.703042 48 H 7.143451 9.935700 12.496608 6.270080 8.153075 6 7 8 9 10 6 N 0.000000 7 N 5.120032 0.000000 8 N 6.985529 2.262508 0.000000 9 N 7.637907 10.718367 12.701498 0.000000 10 C 3.250380 3.011855 4.530753 10.426295 0.000000 11 C 2.507371 4.496428 5.979959 10.088118 1.572742 12 C 3.588570 2.447937 3.625905 10.451461 1.555877 13 C 4.701229 3.465984 4.448334 11.882434 1.543126 14 C 3.054020 5.443565 7.081350 10.159831 2.573887 15 C 1.300125 4.934929 6.534348 8.899475 2.579238 16 C 5.544840 4.359625 4.736063 12.976702 2.586304 17 C 5.542935 3.742126 4.761582 12.293975 2.561499 18 C 1.385557 6.043851 7.802013 6.881898 4.477884 19 C 6.880980 5.283750 5.289984 14.282073 3.880705 20 C 6.880321 4.771825 5.308907 13.654473 3.859534 21 C 6.073245 2.209929 1.328327 12.293699 3.626578 22 C 2.321841 6.551919 8.015967 7.789044 4.862081 23 C 7.433684 5.429505 5.534744 14.566597 4.347160 24 C 2.465543 6.747398 8.638089 5.407801 5.585603 25 C 6.429943 1.326881 1.359429 11.752030 4.164526 26 C 3.757982 7.936407 9.715796 4.842582 6.880199 27 C 2.848085 6.536062 8.608925 4.843182 5.644152 28 C 4.896533 8.789333 10.635412 3.518219 7.980563 29 C 4.235737 7.543091 9.630569 3.518503 6.938368 30 C 5.094119 8.618967 10.602024 2.595783 8.012249 31 C 6.491423 9.746750 11.734866 1.164661 9.331003 32 H 3.335570 5.005800 6.131745 10.972056 2.148889 33 H 2.965687 2.744431 4.172841 9.471167 2.168717 34 H 4.064436 3.318908 3.932020 11.127221 2.199353 35 H 2.838246 5.358192 7.236336 9.389983 2.856081 36 H 4.092028 5.578396 7.046497 11.131467 2.790466 37 H 3.281646 6.443176 8.034960 10.200265 3.520185 38 H 3.802083 1.964522 4.101623 9.747455 1.948516 39 H 5.328442 3.580874 4.986085 11.606701 2.726097 40 H 7.606078 6.119903 5.847576 15.113655 4.741610 41 H 7.627076 5.341282 5.889132 14.074374 4.729204 42 H 6.419962 3.239252 2.155681 12.896865 4.029591 43 H 3.365101 7.418416 8.767156 7.755187 5.883859 44 H 7.138028 2.105908 2.155007 11.915751 5.002059 45 H 4.118634 8.356121 9.979238 5.642655 7.173647 46 H 2.471866 5.786216 7.944140 5.659135 4.862327 47 H 5.860951 9.741175 11.510854 3.502323 8.959440 48 H 4.863966 7.667616 9.817021 3.502703 7.260157 11 12 13 14 15 11 C 0.000000 12 C 2.560958 0.000000 13 C 2.544732 2.546293 0.000000 14 C 1.540118 3.931055 3.096025 0.000000 15 C 1.512639 2.929975 3.902128 2.499446 0.000000 16 C 3.171385 3.125728 1.398598 3.833054 4.511212 17 C 3.600844 3.654316 1.401021 3.672980 4.957740 18 C 3.695325 4.483193 5.954674 4.305241 2.232671 19 C 4.456673 4.429269 2.458575 4.857770 5.852676 20 C 4.776186 4.822938 2.448316 4.726251 6.211053 21 C 4.935684 2.546789 3.654849 6.167627 5.469781 22 C 3.934411 4.639635 6.244931 4.769370 2.452758 23 C 5.097120 5.109432 2.804101 5.209780 6.561925 24 C 4.963969 5.597034 7.092107 5.367155 3.598820 25 C 5.688721 3.498214 4.281236 6.637307 6.194488 26 C 6.196378 6.745766 8.392525 6.638415 4.748237 27 C 5.250842 5.836122 7.107287 5.431101 4.141437 28 C 7.391996 7.870644 9.499051 7.722095 5.998952 29 C 6.616031 7.103475 8.379813 6.707397 5.529468 30 C 7.579026 8.033369 9.500151 7.758347 6.332297 31 C 8.956163 9.354671 10.801277 9.069007 7.745244 32 H 1.092677 2.828717 2.646999 2.153246 2.110230 33 H 2.810083 1.091724 3.481476 4.173174 2.600335 34 H 2.777537 1.088750 2.844646 4.256504 3.142625 35 H 2.177728 4.218613 3.567618 1.090832 2.766363 36 H 2.180912 4.268657 2.725858 1.092490 3.454426 37 H 2.170445 4.724201 4.036955 1.093154 2.721854 38 H 3.239113 2.426137 2.758042 3.811031 3.774012 39 H 3.798426 3.886118 2.135700 3.700619 4.994795 40 H 5.161518 5.113790 3.433667 5.625230 6.486312 41 H 5.662502 5.728066 3.433088 5.439122 7.071887 42 H 5.121070 2.884574 3.954961 6.436638 5.649415 43 H 4.968285 5.524235 7.248802 5.805660 3.512367 44 H 6.540090 4.482036 5.083228 7.359736 7.034477 45 H 6.380341 6.930430 8.660233 6.934888 4.877307 46 H 4.603788 5.230936 6.263419 4.684999 3.737951 47 H 8.328968 8.775433 10.482194 8.691293 6.893617 48 H 7.078910 7.525627 8.625945 7.042816 6.158935 16 17 18 19 20 16 C 0.000000 17 C 2.376011 0.000000 18 C 6.680636 6.877476 0.000000 19 C 1.387721 2.790997 8.042968 0.000000 20 C 2.762676 1.394780 8.212906 2.430739 0.000000 21 C 3.804858 4.326431 6.867637 4.565978 5.014395 22 C 6.702544 7.357008 1.374750 8.055030 8.621441 23 C 2.371143 2.391423 8.699811 1.389580 1.388794 24 C 7.957040 7.860419 1.474260 9.312810 9.231229 25 C 4.954942 4.383707 7.305814 5.630759 5.119460 26 C 9.174258 9.223543 2.516462 10.542980 10.590231 27 C 8.159911 7.644657 2.492407 9.468779 9.020806 28 C 10.372976 10.222174 3.789121 11.735324 11.602957 29 C 9.483716 8.816658 3.774129 10.776221 10.183492 30 C 10.518909 10.046736 4.286135 11.848491 11.425317 31 C 11.866588 11.267023 5.717243 13.182426 12.636842 32 H 2.748226 3.878382 4.321820 3.983383 4.847231 33 H 4.158862 4.507165 3.661691 5.492243 5.765890 34 H 2.916311 4.138099 4.811721 4.193252 5.135461 35 H 4.568752 3.883604 4.133235 5.591618 5.031730 36 H 3.367506 3.056007 5.372901 4.155844 3.895629 37 H 4.545991 4.676657 4.310564 5.513793 5.622103 38 H 4.052859 2.925053 4.971714 5.113329 4.250769 39 H 3.357284 1.082986 6.682486 3.873952 2.148510 40 H 2.155371 3.873975 8.686385 1.083040 3.416872 41 H 3.846489 2.168039 8.986290 3.406125 1.083896 42 H 3.729235 4.811313 7.135241 4.417528 5.377957 43 H 7.623682 8.397862 2.219352 8.964316 9.648508 44 H 5.844393 4.941631 8.014120 6.418547 5.585357 45 H 9.297320 9.613407 2.747988 10.666793 10.953035 46 H 7.400549 6.687450 2.683363 8.665982 8.053212 47 H 11.302835 11.251171 4.662441 12.673180 12.630166 48 H 9.821165 8.897127 4.641067 11.060769 10.232731 21 22 23 24 25 21 C 0.000000 22 C 6.944857 0.000000 23 C 5.096881 8.901184 0.000000 24 C 7.849792 2.543318 9.857970 0.000000 25 C 2.099881 7.744436 5.677592 7.985628 0.000000 26 C 8.913849 3.032043 11.163160 1.407504 9.123856 27 C 7.987285 3.786494 9.823508 1.407145 7.764106 28 C 9.943965 4.417918 12.272741 2.432103 9.939482 29 C 9.119454 4.969840 11.062317 2.432974 8.702374 30 C 10.043164 5.230319 12.233867 2.812019 9.753010 31 C 11.265494 6.637504 13.507956 4.243141 10.823690 32 H 4.971040 4.226366 4.862344 5.705898 6.076374 33 H 3.209899 3.891129 6.150782 4.675979 3.883139 34 H 2.655303 4.655270 5.129836 6.068222 4.152780 35 H 6.454921 4.892934 5.757421 4.945671 6.596233 36 H 6.197949 5.793424 4.352894 6.433201 6.654170 37 H 7.043518 4.625599 5.966927 5.383899 7.650996 38 H 3.717264 5.724945 5.158823 5.655233 3.190869 39 H 4.702894 7.351685 3.375922 7.497014 4.314472 40 H 5.079833 8.547237 2.165467 10.020322 6.379942 41 H 5.793111 9.496965 2.147436 9.909697 5.579457 42 H 1.080607 7.006421 5.183956 8.233603 3.158716 43 H 7.691216 1.079946 9.873418 2.949913 8.558911 44 H 3.144769 8.565918 6.275421 8.553496 1.081182 45 H 9.085445 2.734111 11.404055 2.167814 9.522394 46 H 7.368489 4.055409 8.922701 2.151258 7.035247 47 H 10.805155 5.075100 13.261093 3.413984 10.861966 48 H 9.426900 5.911158 11.215801 3.415304 8.779378 26 27 28 29 30 26 C 0.000000 27 C 2.420139 0.000000 28 C 1.387525 2.795007 0.000000 29 C 2.796033 1.388370 2.433140 0.000000 30 C 2.418485 2.417609 1.407025 1.405695 0.000000 31 C 3.726562 3.726525 2.458965 2.458524 1.431122 32 H 6.827736 6.166348 8.099662 7.548372 8.421570 33 H 5.774052 4.962574 6.869602 6.200771 7.059704 34 H 7.108686 6.514574 8.324553 7.821843 8.646264 35 H 6.277675 4.755896 7.227059 5.946115 7.090708 36 H 7.721444 6.423210 8.790478 7.669425 8.774121 37 H 6.533068 5.604310 7.642135 6.861143 7.791474 38 H 6.992777 5.293405 7.845227 6.369617 7.579503 39 H 8.890114 7.101835 9.781379 8.181597 9.471812 40 H 11.190914 10.285616 12.432110 11.620383 12.635859 41 H 11.293944 9.570268 12.235065 10.656373 11.950849 42 H 9.228578 8.534053 10.339197 9.722330 10.570287 43 H 2.921057 4.328122 4.258740 5.329258 5.306388 44 H 9.690604 8.181700 10.394677 8.997889 10.081804 45 H 1.084190 3.409553 2.131823 3.880115 3.393927 46 H 3.399050 1.083008 3.877974 2.146450 3.401358 47 H 2.147856 3.879328 1.084326 3.415921 2.163246 48 H 3.880532 2.149571 3.416036 1.084504 2.161776 31 32 33 34 35 31 C 0.000000 32 H 9.824726 0.000000 33 H 8.375518 3.266527 0.000000 34 H 10.006822 2.618769 1.777251 0.000000 35 H 8.336717 3.064145 4.293295 4.770669 0.000000 36 H 10.059153 2.499022 4.741892 4.551140 1.775250 37 H 9.106719 2.477565 4.874774 4.893665 1.773436 38 H 8.745815 4.050428 2.605911 3.476669 3.516506 39 H 10.623296 4.342480 4.545550 4.595617 3.595791 40 H 13.996549 4.504458 6.169631 4.674903 6.455269 41 H 13.100393 5.828312 6.617503 6.133247 5.598082 42 H 11.839084 4.928896 3.593467 2.555851 6.880214 43 H 6.642786 5.159392 4.739323 5.444567 5.945644 44 H 11.055050 7.011140 4.778632 5.205254 7.200271 45 H 4.588766 6.857013 5.980950 7.131878 6.733632 46 H 4.602097 5.605848 4.472506 6.009707 3.911182 47 H 2.682719 8.974333 7.757912 9.163337 8.241929 48 H 2.681934 8.078024 6.684143 8.340756 6.167225 36 37 38 39 40 36 H 0.000000 37 H 1.770854 0.000000 38 H 4.022631 4.843308 0.000000 39 H 3.224444 4.760873 2.432957 0.000000 40 H 4.949765 6.149873 6.091710 4.956907 0.000000 41 H 4.571813 6.335978 4.796361 2.498232 4.305142 42 H 6.452521 7.210762 4.543082 5.364733 4.714427 43 H 6.824105 5.579810 6.724994 8.413824 9.388468 44 H 7.347584 8.405087 3.717734 4.708269 7.202414 45 H 8.021391 6.733098 7.520557 9.391466 11.225577 46 H 5.605870 5.007014 4.380168 6.087373 9.536185 47 H 9.770496 8.549233 8.875926 10.837416 13.331482 48 H 7.922889 7.282358 6.449408 8.155650 11.963400 41 42 43 44 45 41 H 0.000000 42 H 6.246662 0.000000 43 H 10.542923 7.681226 0.000000 44 H 5.858419 4.174817 9.382202 0.000000 45 H 11.727348 9.277791 2.258685 10.171152 0.000000 46 H 8.555897 7.981115 4.803405 7.427341 4.303588 47 H 13.284116 11.152568 4.704989 11.324468 2.452873 48 H 10.602631 10.120262 6.350598 8.955491 4.964593 46 47 48 46 H 0.000000 47 H 4.962298 0.000000 48 H 2.477311 4.312517 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2704930 0.0619870 0.0588226 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2885328673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.003095 -0.003517 0.002949 Rot= 1.000000 0.000090 0.000029 0.000022 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= 42412800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 107. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2429 754. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3532. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1637 726. Error on total polarization charges = 0.01081 SCF Done: E(RB3LYP) = -1795.44357121 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000210428 0.000030743 -0.000133863 2 9 0.000237041 0.000175725 0.000033798 3 9 0.000072878 0.000007247 0.000051771 4 8 0.000060136 0.000662431 0.000074819 5 7 -0.000075527 -0.000019849 -0.000382301 6 7 0.000170733 -0.000022788 0.000165914 7 7 0.000462942 -0.000298522 0.000119092 8 7 -0.000032219 -0.000173454 -0.000006441 9 7 -0.000335252 -0.000085555 0.000136844 10 6 0.000042843 -0.000263913 0.000332170 11 6 0.000012421 0.000197105 -0.000353225 12 6 -0.000323221 0.000043282 -0.000272931 13 6 0.000079389 0.000022944 -0.000319617 14 6 0.000040074 0.000141931 -0.000005050 15 6 0.000246209 -0.000094958 0.000142996 16 6 0.000129181 -0.000055834 0.000098873 17 6 0.000192756 -0.000015421 0.000219154 18 6 -0.000170641 0.000175843 -0.000260923 19 6 -0.000087254 0.000021967 -0.000176404 20 6 -0.000124073 -0.000074818 0.000106059 21 6 0.000369602 0.000563781 -0.000152402 22 6 0.000009330 -0.000097411 0.000081502 23 6 -0.000066942 0.000021624 -0.000086223 24 6 0.000056324 0.000028159 -0.000161338 25 6 -0.000212200 -0.000258777 0.000261033 26 6 -0.000132618 0.000104431 -0.000298426 27 6 -0.000163129 -0.000168431 0.000346317 28 6 -0.000245370 0.000051463 -0.000284266 29 6 0.000187115 -0.000089226 0.000389478 30 6 0.000012076 0.000009465 0.000036616 31 6 0.000611210 0.000150865 -0.000223720 32 1 -0.000077276 -0.000104524 0.000123388 33 1 0.000055212 -0.000117313 -0.000010453 34 1 -0.000236033 -0.000160634 0.000196155 35 1 -0.000029664 0.000068294 0.000104042 36 1 -0.000134378 0.000045897 -0.000035472 37 1 0.000026267 -0.000054574 0.000014875 38 1 -0.000327545 -0.000325198 0.000023663 39 1 0.000091134 -0.000037698 0.000006924 40 1 0.000020659 0.000001469 -0.000033878 41 1 0.000006507 -0.000004039 0.000062555 42 1 -0.000114189 -0.000002674 0.000023455 43 1 -0.000021613 0.000001202 -0.000046219 44 1 -0.000019805 0.000039992 0.000040954 45 1 -0.000035243 -0.000043622 0.000085330 46 1 -0.000169929 -0.000045276 0.000031284 47 1 0.000075828 0.000043910 -0.000093985 48 1 0.000076682 0.000004738 0.000028075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662431 RMS 0.000180396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620759 RMS 0.000161188 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= -9.94D-05 DEPred=-1.21D-04 R= 8.19D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.2426D-01 3.7372D-01 Trust test= 8.19D-01 RLast= 1.25D-01 DXMaxT set to 3.74D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00235 0.00241 0.00514 0.00622 0.00806 Eigenvalues --- 0.00911 0.01100 0.01154 0.01400 0.01572 Eigenvalues --- 0.01589 0.01645 0.01655 0.01677 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02110 0.02114 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02253 0.02331 0.02428 Eigenvalues --- 0.02475 0.02500 0.02768 0.03667 0.04684 Eigenvalues --- 0.04827 0.04944 0.05415 0.05497 0.05606 Eigenvalues --- 0.05812 0.06597 0.06815 0.09354 0.12787 Eigenvalues --- 0.14219 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16016 0.16056 0.17008 Eigenvalues --- 0.17045 0.18434 0.19047 0.21668 0.22119 Eigenvalues --- 0.22431 0.22832 0.23191 0.23601 0.23827 Eigenvalues --- 0.23998 0.24064 0.24635 0.24822 0.24987 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25132 Eigenvalues --- 0.25381 0.25839 0.26969 0.27533 0.28022 Eigenvalues --- 0.28549 0.29290 0.31294 0.31929 0.34418 Eigenvalues --- 0.34481 0.34508 0.34585 0.34776 0.35047 Eigenvalues --- 0.35221 0.35366 0.35420 0.35438 0.35531 Eigenvalues --- 0.35566 0.35603 0.35641 0.35869 0.35899 Eigenvalues --- 0.36019 0.37523 0.40569 0.41105 0.41787 Eigenvalues --- 0.42288 0.42444 0.43144 0.44695 0.44769 Eigenvalues --- 0.45870 0.46096 0.46512 0.46618 0.46724 Eigenvalues --- 0.47080 0.47536 0.47626 0.48249 0.50297 Eigenvalues --- 0.51386 0.51919 0.53699 0.54533 0.57438 Eigenvalues --- 0.60056 0.64275 1.25245 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.06920962D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.06132 0.29341 0.21636 0.55155 Iteration 1 RMS(Cart)= 0.01922212 RMS(Int)= 0.00007531 Iteration 2 RMS(Cart)= 0.00016773 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33923 -0.00019 0.00391 -0.00430 -0.00038 3.33884 R2 3.25726 0.00013 0.00341 -0.00334 0.00007 3.25733 R3 2.57285 0.00007 0.00295 -0.00296 -0.00001 2.57284 R4 2.54988 -0.00008 -0.00455 0.00461 0.00007 2.54995 R5 2.67595 -0.00009 -0.00467 0.00451 -0.00015 2.67580 R6 1.84878 -0.00026 -0.00059 0.00048 -0.00011 1.84867 R7 2.57563 -0.00031 -0.00072 0.00023 -0.00049 2.57514 R8 2.75577 -0.00028 -0.00257 0.00246 -0.00011 2.75566 R9 2.54556 -0.00001 0.00278 -0.00267 0.00012 2.54568 R10 2.45688 -0.00016 -0.00353 0.00348 -0.00005 2.45683 R11 2.61832 -0.00040 -0.00153 0.00105 -0.00048 2.61784 R12 2.50744 0.00008 0.00069 -0.00055 0.00015 2.50759 R13 2.51017 -0.00034 -0.00391 0.00350 -0.00041 2.50977 R14 2.56895 -0.00017 -0.00141 0.00118 -0.00023 2.56872 R15 2.20089 -0.00037 -0.00098 0.00087 -0.00011 2.20078 R16 2.97205 -0.00035 0.00191 -0.00305 -0.00115 2.97091 R17 2.94018 -0.00043 -0.00010 -0.00062 -0.00072 2.93946 R18 2.91609 -0.00053 -0.00069 0.00013 -0.00056 2.91552 R19 2.91040 -0.00020 -0.00037 0.00008 -0.00029 2.91011 R20 2.85847 -0.00005 -0.00085 0.00061 -0.00024 2.85823 R21 2.06486 0.00018 0.00148 -0.00120 0.00028 2.06514 R22 2.06306 0.00003 0.00020 -0.00011 0.00009 2.06315 R23 2.05744 0.00031 0.00075 -0.00045 0.00029 2.05773 R24 2.64297 -0.00028 -0.00133 0.00122 -0.00012 2.64285 R25 2.64755 -0.00036 -0.00045 0.00010 -0.00035 2.64720 R26 2.06137 -0.00007 -0.00072 0.00073 0.00001 2.06138 R27 2.06451 0.00013 0.00040 -0.00032 0.00008 2.06459 R28 2.06576 0.00006 0.00025 -0.00017 0.00009 2.06585 R29 2.62241 0.00007 -0.00046 0.00059 0.00012 2.62253 R30 2.63575 0.00011 -0.00064 0.00077 0.00013 2.63588 R31 2.04655 0.00004 0.00032 -0.00027 0.00004 2.04659 R32 2.59790 0.00013 -0.00030 0.00051 0.00020 2.59811 R33 2.78595 -0.00007 0.00024 -0.00039 -0.00015 2.78580 R34 2.62592 -0.00005 0.00079 -0.00093 -0.00013 2.62579 R35 2.04665 -0.00004 -0.00005 -0.00001 -0.00006 2.04659 R36 2.62444 -0.00006 0.00053 -0.00064 -0.00011 2.62433 R37 2.04827 -0.00006 0.00006 -0.00016 -0.00010 2.04817 R38 2.04205 0.00006 0.00053 -0.00051 0.00002 2.04207 R39 2.04080 -0.00005 -0.00005 -0.00004 -0.00009 2.04071 R40 2.65980 -0.00020 -0.00178 0.00161 -0.00017 2.65963 R41 2.65912 -0.00047 -0.00087 0.00029 -0.00059 2.65853 R42 2.04314 0.00000 -0.00004 -0.00005 -0.00009 2.04305 R43 2.62204 0.00012 0.00003 0.00015 0.00017 2.62221 R44 2.04882 0.00010 0.00102 -0.00094 0.00008 2.04890 R45 2.62364 0.00024 0.00017 0.00011 0.00028 2.62392 R46 2.04659 0.00012 0.00047 -0.00028 0.00019 2.04678 R47 2.65889 -0.00031 -0.00107 0.00070 -0.00037 2.65852 R48 2.04908 0.00001 0.00039 -0.00040 -0.00001 2.04907 R49 2.65638 -0.00019 -0.00093 0.00073 -0.00019 2.65618 R50 2.04941 -0.00002 0.00038 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Maximum Force 0.000621 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.145817 0.000006 NO RMS Displacement 0.019254 0.000004 NO Predicted change in Energy=-4.247782D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.761709 -1.780384 2.571538 2 9 0 -3.579414 -1.116140 1.755139 3 9 0 -7.058772 -1.125903 -1.399787 4 8 0 -0.887998 0.262848 -1.288675 5 7 0 -2.109398 2.063629 0.699854 6 7 0 1.549528 -1.021654 0.239454 7 7 0 -1.778611 2.765529 -0.420362 8 7 0 -3.436507 3.816667 0.706641 9 7 0 8.664009 1.019933 -1.641547 10 6 0 -1.575111 -0.223886 -0.150283 11 6 0 -0.894235 -1.580904 0.257788 12 6 0 -1.436206 0.806913 1.006318 13 6 0 -3.062272 -0.471200 -0.478167 14 6 0 -0.816278 -2.554294 -0.932975 15 6 0 0.477992 -1.403776 0.868779 16 6 0 -3.990832 -0.900885 0.475275 17 6 0 -3.554607 -0.274965 -1.774870 18 6 0 2.663550 -0.992614 1.062360 19 6 0 -5.332033 -1.128215 0.200594 20 6 0 -4.893225 -0.489320 -2.103131 21 6 0 -3.098973 2.705334 1.350759 22 6 0 2.423063 -1.371593 2.361889 23 6 0 -5.759621 -0.912782 -1.103820 24 6 0 3.958482 -0.569296 0.499188 25 6 0 -2.605147 3.802344 -0.368695 26 6 0 5.145366 -0.620478 1.253844 27 6 0 4.022817 -0.099794 -0.825430 28 6 0 6.355188 -0.212981 0.710010 29 6 0 5.227678 0.309568 -1.381055 30 6 0 6.405104 0.256632 -0.615186 31 6 0 7.650614 0.677339 -1.181162 32 1 0 -1.534031 -2.021503 1.026422 33 1 0 -0.376243 1.016868 1.162413 34 1 0 -1.865690 0.424902 1.931157 35 1 0 -0.168542 -2.153198 -1.713672 36 1 0 -1.808823 -2.729603 -1.354583 37 1 0 -0.410408 -3.514013 -0.602373 38 1 0 -1.071507 1.221474 -1.354851 39 1 0 -2.859050 0.047618 -2.539756 40 1 0 -6.011467 -1.459300 0.976263 41 1 0 -5.261128 -0.334257 -3.110763 42 1 0 -3.526959 2.339183 2.272983 43 1 0 3.111449 -1.428389 3.191997 44 1 0 -2.600778 4.569045 -1.130933 45 1 0 5.130608 -0.986873 2.274186 46 1 0 3.112922 -0.059192 -1.411581 47 1 0 7.262162 -0.258504 1.302530 48 1 0 5.263224 0.670885 -2.402943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466886 0.000000 3 F 8.795436 4.696764 0.000000 4 O 4.668787 4.290702 6.326091 0.000000 5 N 5.150038 3.658620 6.251232 2.947691 0.000000 6 N 2.575840 5.349044 8.763608 3.150660 4.808189 7 N 6.005832 4.800318 6.631939 2.794740 1.362707 8 N 7.240845 5.045032 6.479725 4.806850 2.198728 9 N 9.382868 12.884164 15.870378 9.588458 11.074194 10 C 3.910463 2.905852 5.696089 1.415970 2.498184 11 C 2.852259 3.109381 6.399695 2.406451 3.867126 12 C 3.738296 2.975265 6.413920 2.421473 1.458232 13 C 5.063348 2.381395 4.153316 2.433765 2.953144 14 C 3.920535 4.114507 6.420822 2.840414 5.065916 15 C 1.766839 4.163041 7.875685 3.049290 4.329667 16 C 5.268253 1.361489 3.602602 3.754114 3.518319 17 C 6.307783 3.628933 3.625460 2.763409 3.698907 18 C 2.552489 6.282499 10.030129 4.440388 5.679178 19 C 6.571179 2.342740 2.354327 4.889010 4.563168 20 C 7.449675 4.123743 2.364218 4.155831 4.703612 21 C 6.042916 3.872726 6.158238 4.221465 1.347116 22 C 1.723705 6.038471 10.203713 5.192412 5.925058 23 C 7.535830 3.601153 1.349374 5.014876 5.043450 24 C 3.997590 7.661353 11.193561 5.232331 6.617532 25 C 7.151751 5.445305 6.722019 4.040173 2.100166 26 C 4.722092 8.753214 12.499528 6.606523 7.755188 27 C 4.999860 8.092355 11.143806 4.945929 6.679144 28 C 6.099922 10.030170 13.609519 7.528938 8.765403 29 C 6.319476 9.456914 12.370036 6.116553 7.825574 30 C 6.793567 10.353431 13.557395 7.324136 8.802915 31 C 8.220716 11.745295 14.821117 8.549342 10.035829 32 H 2.777759 2.352510 6.100111 3.315914 4.138357 33 H 3.332445 3.893758 7.470779 2.615009 2.076895 34 H 3.489498 2.311416 6.361469 3.368896 2.064201 35 H 4.400839 4.974152 6.973459 2.556465 5.231984 36 H 4.787805 3.925383 5.489615 3.131617 5.223613 37 H 3.801716 4.620634 7.109127 3.868304 5.974316 38 H 5.271467 4.628831 6.431138 0.978274 2.451175 39 H 6.525091 4.507703 4.507144 2.344477 3.888618 40 H 6.965911 2.576682 2.617941 5.860518 5.264367 41 H 8.405617 5.207351 2.604931 4.775019 5.495822 42 H 5.954211 3.494305 6.161961 4.894966 2.135449 43 H 2.455636 6.850526 11.162857 6.239573 6.757381 44 H 8.082689 6.450462 7.237294 4.637007 3.141711 45 H 4.450321 8.726431 12.731787 7.104885 8.012601 46 H 4.935175 7.478811 10.227481 4.015741 6.019731 47 H 6.795763 10.884859 14.599454 8.568037 9.673762 48 H 7.142676 9.933546 12.492652 6.264632 8.119276 6 7 8 9 10 6 N 0.000000 7 N 5.084744 0.000000 8 N 6.963344 2.263547 0.000000 9 N 7.636889 10.657706 12.639549 0.000000 10 C 3.248338 3.008481 4.530473 10.421638 0.000000 11 C 2.507006 4.487036 5.983176 10.086221 1.572136 12 C 3.584181 2.447209 3.626241 10.443702 1.555496 13 C 4.699646 3.482462 4.464260 11.877819 1.542828 14 C 3.052968 5.430412 7.081178 10.156427 2.572787 15 C 1.300099 4.912967 6.527068 8.898706 2.577956 16 C 5.546692 4.374778 4.755639 12.973645 2.585606 17 C 5.537801 3.772726 4.786783 12.287762 2.561308 18 C 1.385303 6.004573 7.776015 6.882366 4.475231 19 C 6.882496 5.307885 5.319864 14.279258 3.880127 20 C 6.876056 4.809010 5.344002 13.648790 3.859268 21 C 6.060859 2.209944 1.328111 12.254070 3.627067 22 C 2.321692 6.520028 7.999528 7.790783 4.859386 23 C 7.432355 5.463106 5.571562 14.562473 4.346715 24 C 2.464781 6.699318 8.600324 5.408362 5.582273 25 C 6.395477 1.326958 1.359306 11.677150 4.161636 26 C 3.757656 7.887297 9.676581 4.843045 6.877039 27 C 2.846219 6.483111 8.563144 4.843603 5.639860 28 C 4.895890 8.735442 10.588455 3.518601 7.976833 29 C 4.234028 7.486171 9.577386 3.518642 6.933781 30 C 5.093235 8.561875 10.548857 2.595900 8.008175 31 C 6.490606 9.687602 11.676619 1.164601 9.326785 32 H 3.335769 5.006863 6.148650 10.971254 2.148894 33 H 2.952291 2.744017 4.172747 9.465113 2.167932 34 H 4.076530 3.319000 3.933316 11.135207 2.199489 35 H 2.836699 5.334683 7.223350 9.385516 2.853921 36 H 4.091035 5.574061 7.053485 11.127514 2.789906 37 H 3.280530 6.429445 8.038013 10.197136 3.519354 38 H 3.800429 1.938394 4.071609 9.741822 1.947734 39 H 5.320048 3.611955 5.007821 11.598838 2.726132 40 H 7.609407 6.141401 5.876983 15.111886 4.740950 41 H 7.621123 5.382830 5.927223 14.067760 4.728990 42 H 6.418815 3.239228 2.155126 12.871816 4.031284 43 H 3.364898 7.385849 8.750047 7.758115 5.880944 44 H 7.096401 2.105597 2.154343 11.821689 4.998585 45 H 4.118917 8.311342 9.946188 5.643151 7.171252 46 H 2.469099 5.734863 7.899631 5.659678 4.857536 47 H 5.860607 9.687554 11.464014 3.502451 8.955962 48 H 4.861942 7.609573 9.759650 3.502413 7.255199 11 12 13 14 15 11 C 0.000000 12 C 2.560411 0.000000 13 C 2.544299 2.545851 0.000000 14 C 1.539962 3.929744 3.096872 0.000000 15 C 1.512511 2.927494 3.900952 2.499028 0.000000 16 C 3.177836 3.118445 1.398537 3.846391 4.514215 17 C 3.593710 3.659657 1.400836 3.660952 4.952266 18 C 3.694761 4.477660 5.952321 4.304580 2.232307 19 C 4.461194 4.423955 2.458496 4.869366 5.854809 20 C 4.770473 4.826994 2.448107 4.717508 6.206323 21 C 4.942398 2.547044 3.665609 6.171696 5.469166 22 C 3.933894 4.634374 6.242237 4.769512 2.452288 23 C 5.096307 5.109006 2.803949 5.211563 6.560490 24 C 4.962911 5.590509 7.089134 5.365598 3.598162 25 C 5.683227 3.497097 4.299317 6.627618 6.175822 26 C 6.196073 6.739125 8.389723 6.637998 4.748285 27 C 5.248281 5.829096 7.103310 5.427060 4.139626 28 C 7.391201 7.863448 9.495630 7.720821 5.998720 29 C 6.613435 7.096074 8.375445 6.703125 5.527823 30 C 7.577531 8.026097 9.496300 7.755685 6.331648 31 C 8.954590 9.347308 10.797187 9.066052 7.744663 32 H 1.092824 2.830179 2.646270 2.153665 2.110610 33 H 2.799122 1.091773 3.481465 4.163831 2.583691 34 H 2.786960 1.088906 2.835428 4.263816 3.156827 35 H 2.177339 4.215161 3.567809 1.090838 2.765627 36 H 2.180761 4.268448 2.727568 1.092535 3.454081 37 H 2.170455 4.723405 4.038133 1.093201 2.721515 38 H 3.238110 2.424868 2.756240 3.807827 3.773250 39 H 3.786666 3.895595 2.135561 3.677582 4.986031 40 H 5.168855 5.105843 3.433579 5.642180 6.490586 41 H 5.654292 5.734340 3.432825 5.424760 7.065276 42 H 5.134134 2.885054 3.960178 6.447641 5.658724 43 H 4.967730 5.518599 7.245767 5.806039 3.511843 44 H 6.531670 4.480815 5.103248 7.346127 7.010867 45 H 6.381024 6.924464 8.658212 6.936003 4.878095 46 H 4.599969 5.224074 6.258916 4.679018 3.735078 47 H 8.328688 8.768379 10.479029 8.690761 6.893820 48 H 7.075616 7.518240 8.621078 7.037252 6.156852 16 17 18 19 20 16 C 0.000000 17 C 2.375967 0.000000 18 C 6.680860 6.872435 0.000000 19 C 1.387785 2.791010 8.043033 0.000000 20 C 2.762585 1.394848 8.208440 2.430615 0.000000 21 C 3.816635 4.342735 6.853078 4.583180 5.035327 22 C 6.702159 7.351728 1.374858 8.054312 8.616431 23 C 2.371138 2.391486 8.697616 1.389510 1.388735 24 C 7.956263 7.855219 1.474181 9.312101 9.226656 25 C 4.975216 4.416249 7.266272 5.663074 5.163521 26 C 9.173599 9.218569 2.516855 10.542439 10.585829 27 C 8.157951 7.638683 2.491684 9.466974 9.015545 28 C 10.371521 10.216776 3.789481 11.734066 11.598143 29 C 9.481144 8.810522 3.773687 10.773873 10.178030 30 C 10.516865 10.041081 4.286491 11.846674 11.420274 31 C 11.864141 11.261276 5.717774 13.180227 12.631667 32 H 2.755979 3.870446 4.321990 3.988079 4.840028 33 H 4.149120 4.516466 3.645322 5.485101 5.773691 34 H 2.897160 4.132420 4.824746 4.174034 5.126134 35 H 4.579266 3.872588 4.132077 5.601486 5.024221 36 H 3.384340 3.041324 5.372231 4.170855 3.884936 37 H 4.561711 4.663922 4.310221 5.528036 5.612191 38 H 4.046755 2.929424 4.969482 5.108084 4.253500 39 H 3.357231 1.083010 6.675061 3.873984 2.148676 40 H 2.155407 3.873958 8.687988 1.083010 3.416723 41 H 3.846347 2.168027 8.980474 3.405948 1.083844 42 H 3.734297 4.818677 7.133644 4.424470 5.386788 43 H 7.622417 8.392642 2.219429 8.962755 9.643393 44 H 5.867903 4.978843 7.965911 6.456895 5.638043 45 H 9.297534 9.609090 2.748623 10.667081 10.949232 46 H 7.398108 6.680904 2.682089 8.663671 8.047462 47 H 11.301632 11.246028 4.663028 12.672190 12.625579 48 H 9.817950 8.890626 4.640459 11.057786 10.226896 21 22 23 24 25 21 C 0.000000 22 C 6.938055 0.000000 23 C 5.118083 8.898200 0.000000 24 C 7.826625 2.543786 9.855412 0.000000 25 C 2.098528 7.714183 5.720448 7.933832 0.000000 26 C 8.890419 3.033624 11.160768 1.407415 9.069975 27 C 7.957666 3.786250 9.820109 1.406835 7.704882 28 C 9.915054 4.419581 12.269812 2.432202 9.877958 29 C 9.084913 4.970091 11.058560 2.432812 8.635827 30 C 10.009424 5.231706 12.230569 2.812463 9.685941 31 C 11.228402 6.639173 13.504401 4.243761 10.752041 32 H 4.989713 4.226636 4.860329 5.705662 6.083653 33 H 3.209307 3.870350 6.151432 4.663221 3.882162 34 H 2.656731 4.669724 5.114996 6.079469 4.152497 35 H 6.448527 4.892599 5.759402 4.943463 6.573773 36 H 6.206602 5.793549 4.355747 6.431578 6.653754 37 H 7.051482 4.626594 5.969249 5.382564 7.642027 38 H 3.692261 5.722777 5.157177 5.652001 3.159975 39 H 4.717746 7.344454 3.376032 7.489627 4.344645 40 H 5.095787 8.548038 2.165376 10.020958 6.410680 41 H 5.815429 9.490668 2.147325 9.903949 5.628911 42 H 1.080618 7.012882 5.192577 8.224197 3.157379 43 H 7.684215 1.079898 9.869943 2.950716 8.527518 44 H 3.143313 8.528186 6.326883 8.490214 1.081136 45 H 9.067035 2.736147 11.402346 2.167687 9.474351 46 H 7.338990 4.054304 8.918820 2.150865 6.978208 47 H 10.776817 5.077213 13.258410 3.414125 10.800337 48 H 9.389122 5.911164 11.211549 3.415079 8.709504 26 27 28 29 30 26 C 0.000000 27 C 2.419630 0.000000 28 C 1.387616 2.794699 0.000000 29 C 2.795434 1.388520 2.432466 0.000000 30 C 2.418581 2.417961 1.406830 1.405592 0.000000 31 C 3.726908 3.727115 2.459131 2.458826 1.431299 32 H 6.828538 6.164486 8.100040 7.546559 8.421083 33 H 5.759985 4.954815 6.857796 6.194630 7.051559 34 H 7.120848 6.522928 8.335522 7.829427 8.655530 35 H 6.276384 4.751098 7.224800 5.940964 7.087085 36 H 7.720948 6.419028 8.789027 7.664830 8.771140 37 H 6.533354 5.600011 7.641495 6.856686 7.789039 38 H 6.989105 5.289440 7.840735 6.364904 7.574810 39 H 8.883041 7.093711 9.774000 8.173517 9.464260 40 H 11.191764 10.284999 12.432150 11.619132 12.635204 41 H 11.288349 9.563962 12.229138 10.649952 11.944791 42 H 9.219948 8.517505 10.325370 9.701289 10.551038 43 H 2.923350 4.328450 4.261375 5.330265 5.308682 44 H 9.623983 8.109464 10.318245 8.915741 9.998440 45 H 1.084233 3.409066 2.131936 3.879557 3.393982 46 H 3.398582 1.083112 3.877769 2.146884 3.401831 47 H 2.148074 3.879015 1.084322 3.415180 2.162763 48 H 3.879897 2.149675 3.415272 1.084467 2.161382 31 32 33 34 35 31 C 0.000000 32 H 9.824198 0.000000 33 H 8.368874 3.254331 0.000000 34 H 10.015502 2.629343 1.777594 0.000000 35 H 8.332749 3.064313 4.285362 4.776158 0.000000 36 H 10.055758 2.499220 4.735357 4.555242 1.775305 37 H 9.103982 2.478525 4.862564 4.904251 1.773500 38 H 8.740804 4.049850 2.619518 3.473198 3.511767 39 H 10.615807 4.330654 4.561780 4.595451 3.572791 40 H 13.995433 4.512873 6.158068 4.652903 6.469700 41 H 13.094265 5.818449 6.629305 6.125870 5.585235 42 H 11.816555 4.953913 3.592894 2.557563 6.881414 43 H 6.645496 5.159650 4.718314 5.458600 5.945526 44 H 10.965351 7.016228 4.777651 5.204870 7.172440 45 H 4.589058 6.858920 5.964598 7.145555 6.733818 46 H 4.602849 5.602562 4.467396 6.016213 3.904373 47 H 2.682428 8.975379 7.745414 9.174960 8.240310 48 H 2.681869 8.075405 6.680948 8.346636 6.160732 36 37 38 39 40 36 H 0.000000 37 H 1.771068 0.000000 38 H 4.019284 4.840260 0.000000 39 H 3.196963 4.736509 2.444841 0.000000 40 H 4.970788 6.171370 6.084722 4.956907 0.000000 41 H 4.554148 6.319205 4.801713 2.498371 4.304940 42 H 6.465587 7.227757 4.521028 5.372135 4.720459 43 H 6.824487 5.581268 6.722553 8.407047 9.388185 44 H 7.344894 8.391241 3.687145 4.742867 7.239752 45 H 8.022516 6.735271 7.517509 9.385033 11.227360 46 H 5.599814 5.000446 4.376388 6.078539 9.535019 47 H 9.769818 8.549581 8.871418 10.830319 13.331826 48 H 7.916831 7.276367 6.444413 8.147300 11.961412 41 42 43 44 45 41 H 0.000000 42 H 6.256144 0.000000 43 H 10.536695 7.688149 0.000000 44 H 5.919422 4.173337 9.342723 0.000000 45 H 11.722276 9.274487 2.261486 10.111250 0.000000 46 H 8.549129 7.963431 4.802878 7.358376 4.303083 47 H 13.278392 11.139788 4.708199 11.247424 2.453194 48 H 10.595910 10.095287 6.351412 8.868832 4.963999 46 47 48 46 H 0.000000 47 H 4.962088 0.000000 48 H 2.477823 4.311618 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697305 0.0621627 0.0589184 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.8571027353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000254 0.000759 0.000812 Rot= 1.000000 -0.000092 -0.000093 -0.000008 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2471 717. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2301. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1650 1449. Error on total polarization charges = 0.01081 SCF Done: E(RB3LYP) = -1795.44358958 A.U. after 10 cycles NFock= 10 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 -0.000109314 0.000027556 -0.000151604 2 9 0.000148967 -0.000153173 -0.000005061 3 9 0.000091559 0.000025494 0.000048363 4 8 -0.000003284 -0.000305373 0.000047893 5 7 -0.000249816 -0.000436237 0.000099352 6 7 0.000022805 -0.000126506 0.000153343 7 7 -0.000290904 0.000474368 0.000410997 8 7 0.000406317 -0.000293260 -0.000273842 9 7 -0.000217495 -0.000065664 0.000102724 10 6 0.000081649 0.000032352 0.000019600 11 6 -0.000008216 0.000064487 -0.000234075 12 6 0.000053119 0.000102793 0.000014884 13 6 0.000080441 0.000099273 -0.000202720 14 6 -0.000014078 0.000009910 -0.000021220 15 6 0.000140700 -0.000160449 0.000151014 16 6 0.000015153 -0.000034174 0.000047767 17 6 0.000094999 -0.000058864 0.000073475 18 6 -0.000089871 0.000170955 -0.000050769 19 6 0.000001069 0.000028561 -0.000045972 20 6 -0.000064354 -0.000056349 0.000071385 21 6 0.000278562 0.000103140 0.000192849 22 6 0.000105002 -0.000078175 0.000025664 23 6 -0.000099812 -0.000018893 -0.000112188 24 6 0.000100244 -0.000004332 -0.000040779 25 6 -0.000262787 0.000437412 -0.000390195 26 6 -0.000047449 0.000076671 -0.000176824 27 6 -0.000066434 -0.000048365 0.000061881 28 6 -0.000198675 -0.000003280 -0.000110788 29 6 0.000076619 -0.000065685 0.000245036 30 6 0.000005763 0.000007855 -0.000011294 31 6 0.000355040 0.000112043 -0.000156901 32 1 -0.000101960 -0.000111613 0.000168247 33 1 -0.000051053 0.000033243 -0.000030155 34 1 -0.000055516 -0.000020630 -0.000009344 35 1 -0.000049950 0.000044571 0.000130126 36 1 -0.000100571 0.000025958 -0.000027212 37 1 -0.000009786 -0.000037319 0.000010463 38 1 -0.000012870 0.000165580 -0.000122398 39 1 0.000099263 0.000053915 0.000042089 40 1 0.000000957 0.000003176 -0.000015378 41 1 -0.000008512 0.000000664 0.000026601 42 1 -0.000050624 -0.000052521 0.000042426 43 1 0.000022878 -0.000012712 -0.000032071 44 1 -0.000012290 0.000057482 -0.000026618 45 1 -0.000023426 -0.000027936 0.000077160 46 1 -0.000070253 -0.000020954 0.000029689 47 1 0.000049934 0.000021890 -0.000036951 48 1 0.000038262 0.000013117 -0.000008668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000474368 RMS 0.000138251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523495 RMS 0.000121632 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.84D-05 DEPred=-4.25D-05 R= 4.32D-01 Trust test= 4.32D-01 RLast= 7.24D-02 DXMaxT set to 3.74D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00291 0.00613 0.00717 0.00833 Eigenvalues --- 0.00953 0.01096 0.01154 0.01437 0.01571 Eigenvalues --- 0.01604 0.01646 0.01655 0.01702 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02105 0.02114 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02256 0.02351 0.02426 Eigenvalues --- 0.02473 0.02500 0.02886 0.03727 0.04744 Eigenvalues --- 0.04841 0.05084 0.05484 0.05496 0.05602 Eigenvalues --- 0.05803 0.06645 0.07196 0.09319 0.12815 Eigenvalues --- 0.14582 0.15897 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16113 0.16899 Eigenvalues --- 0.17136 0.18443 0.19113 0.21848 0.22257 Eigenvalues --- 0.22359 0.22675 0.23007 0.23415 0.23631 Eigenvalues --- 0.23956 0.24124 0.24612 0.24733 0.24869 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25037 Eigenvalues --- 0.25496 0.26799 0.27109 0.27900 0.28535 Eigenvalues --- 0.29283 0.31042 0.31806 0.32930 0.34364 Eigenvalues --- 0.34421 0.34523 0.34630 0.34869 0.35059 Eigenvalues --- 0.35218 0.35362 0.35416 0.35438 0.35523 Eigenvalues --- 0.35550 0.35604 0.35640 0.35866 0.35960 Eigenvalues --- 0.36016 0.38786 0.40420 0.41091 0.41754 Eigenvalues --- 0.42091 0.42418 0.43094 0.44263 0.44740 Eigenvalues --- 0.45799 0.46091 0.46460 0.46679 0.46966 Eigenvalues --- 0.47089 0.47532 0.47587 0.48164 0.50704 Eigenvalues --- 0.51228 0.52260 0.53544 0.54285 0.57928 Eigenvalues --- 0.60359 0.64362 1.25155 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.48253331D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51159 0.28655 0.14758 0.06570 -0.01143 Iteration 1 RMS(Cart)= 0.01443785 RMS(Int)= 0.00002261 Iteration 2 RMS(Cart)= 0.00006844 RMS(Int)= 0.00000064 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33884 -0.00013 0.00035 -0.00088 -0.00053 3.33832 R2 3.25733 0.00013 0.00002 0.00037 0.00039 3.25772 R3 2.57284 0.00006 0.00005 0.00007 0.00011 2.57296 R4 2.54995 -0.00010 -0.00012 -0.00002 -0.00014 2.54981 R5 2.67580 0.00001 0.00018 -0.00038 -0.00019 2.67560 R6 1.84867 0.00017 0.00001 0.00012 0.00013 1.84880 R7 2.57514 0.00033 0.00055 -0.00054 0.00001 2.57515 R8 2.75566 0.00033 -0.00004 0.00053 0.00049 2.75615 R9 2.54568 -0.00013 -0.00019 0.00017 -0.00001 2.54567 R10 2.45683 -0.00012 0.00001 -0.00022 -0.00021 2.45662 R11 2.61784 -0.00013 0.00046 -0.00105 -0.00059 2.61725 R12 2.50759 0.00002 -0.00017 0.00034 0.00017 2.50776 R13 2.50977 0.00016 0.00045 -0.00069 -0.00024 2.50952 R14 2.56872 -0.00027 0.00026 -0.00082 -0.00056 2.56815 R15 2.20078 -0.00025 0.00009 -0.00032 -0.00023 2.20054 R16 2.97091 0.00012 0.00127 -0.00185 -0.00057 2.97033 R17 2.93946 0.00025 0.00060 -0.00058 0.00002 2.93948 R18 2.91552 -0.00031 0.00029 -0.00141 -0.00112 2.91440 R19 2.91011 -0.00011 0.00023 -0.00072 -0.00049 2.90961 R20 2.85823 0.00010 0.00030 -0.00032 -0.00002 2.85822 R21 2.06514 0.00022 -0.00026 0.00084 0.00058 2.06572 R22 2.06315 -0.00005 -0.00011 0.00011 -0.00001 2.06314 R23 2.05773 0.00002 -0.00018 0.00053 0.00034 2.05808 R24 2.64285 -0.00008 -0.00000 -0.00021 -0.00022 2.64264 R25 2.64720 -0.00020 0.00029 -0.00085 -0.00057 2.64663 R26 2.06138 -0.00011 -0.00007 -0.00013 -0.00020 2.06119 R27 2.06459 0.00010 -0.00002 0.00028 0.00026 2.06485 R28 2.06585 0.00003 -0.00008 0.00022 0.00014 2.06599 R29 2.62253 0.00001 -0.00013 0.00024 0.00011 2.62264 R30 2.63588 0.00007 -0.00012 0.00030 0.00018 2.63607 R31 2.04659 0.00005 -0.00003 0.00015 0.00012 2.04671 R32 2.59811 0.00000 -0.00022 0.00039 0.00017 2.59828 R33 2.78580 0.00000 0.00016 -0.00028 -0.00012 2.78568 R34 2.62579 0.00002 0.00016 -0.00023 -0.00007 2.62573 R35 2.04659 -0.00001 0.00005 -0.00012 -0.00007 2.04652 R36 2.62433 -0.00004 0.00013 -0.00026 -0.00013 2.62420 R37 2.04817 -0.00002 0.00009 -0.00021 -0.00012 2.04805 R38 2.04207 0.00007 0.00002 0.00013 0.00015 2.04222 R39 2.04071 -0.00001 0.00009 -0.00018 -0.00009 2.04062 R40 2.65963 -0.00013 0.00012 -0.00047 -0.00035 2.65928 R41 2.65853 -0.00016 0.00056 -0.00128 -0.00071 2.65782 R42 2.04305 0.00006 0.00013 -0.00009 0.00004 2.04309 R43 2.62221 0.00000 -0.00018 0.00032 0.00014 2.62236 R44 2.04890 0.00008 -0.00005 0.00028 0.00023 2.04914 R45 2.62392 0.00008 -0.00027 0.00062 0.00035 2.62427 R46 2.04678 0.00004 -0.00019 0.00043 0.00024 2.04702 R47 2.65852 -0.00012 0.00034 -0.00083 -0.00049 2.65804 R48 2.04907 0.00002 0.00002 0.00002 0.00004 2.04911 R49 2.65618 -0.00010 0.00017 -0.00049 -0.00032 2.65587 R50 2.04935 0.00001 0.00008 -0.00011 -0.00003 2.04932 R51 2.70476 0.00015 -0.00029 0.00083 0.00054 2.70530 A1 1.55780 0.00001 0.00031 -0.00049 -0.00018 1.55762 A2 1.87570 0.00019 0.00070 -0.00056 0.00014 1.87584 A3 2.09971 0.00052 0.00025 0.00066 0.00090 2.10062 A4 1.90727 -0.00038 -0.00018 -0.00060 -0.00078 1.90649 A5 2.27589 -0.00014 -0.00005 0.00001 -0.00005 2.27584 A6 1.96212 0.00012 0.00026 -0.00011 0.00015 1.96227 A7 1.79184 0.00048 0.00133 -0.00088 0.00045 1.79229 A8 1.79201 0.00040 0.00172 -0.00178 -0.00006 1.79196 A9 1.87049 0.00004 0.00094 -0.00124 -0.00029 1.87020 A10 1.90357 -0.00000 0.00050 0.00018 0.00068 1.90425 A11 1.93050 0.00002 -0.00064 0.00060 -0.00004 1.93046 A12 1.91806 0.00023 0.00011 0.00130 0.00142 1.91948 A13 1.91162 -0.00034 -0.00069 -0.00093 -0.00162 1.91000 A14 1.92872 0.00006 -0.00019 0.00006 -0.00013 1.92859 A15 1.94638 -0.00025 0.00026 -0.00163 -0.00137 1.94501 A16 1.97870 0.00026 0.00100 -0.00040 0.00060 1.97930 A17 1.85149 0.00001 -0.00050 0.00103 0.00053 1.85201 A18 1.91819 0.00002 0.00033 -0.00035 -0.00002 1.91818 A19 1.89510 0.00003 -0.00077 0.00075 -0.00002 1.89508 A20 1.86946 -0.00007 -0.00047 0.00083 0.00036 1.86982 A21 1.95370 0.00052 0.00045 0.00074 0.00119 1.95489 A22 1.88864 -0.00010 -0.00038 0.00070 0.00032 1.88895 A23 1.87418 -0.00025 -0.00003 -0.00071 -0.00074 1.87344 A24 1.89700 -0.00013 0.00029 -0.00069 -0.00040 1.89660 A25 1.94316 -0.00015 -0.00017 -0.00046 -0.00062 1.94254 A26 1.90600 0.00009 -0.00018 0.00046 0.00028 1.90627 A27 2.14642 -0.00014 0.00018 -0.00096 -0.00078 2.14565 A28 2.10953 0.00000 -0.00010 0.00039 0.00029 2.10982 A29 2.02723 0.00013 -0.00009 0.00056 0.00047 2.02771 A30 1.92948 -0.00014 0.00023 -0.00121 -0.00098 1.92850 A31 1.93246 -0.00004 -0.00002 -0.00020 -0.00022 1.93224 A32 1.91757 0.00004 -0.00010 0.00049 0.00039 1.91795 A33 1.89892 0.00007 0.00001 0.00014 0.00015 1.89907 A34 1.89523 0.00006 0.00005 0.00028 0.00033 1.89556 A35 1.88928 0.00002 -0.00017 0.00054 0.00037 1.88964 A36 1.97883 -0.00003 -0.00047 0.00068 0.00021 1.97904 A37 2.10602 0.00012 0.00011 0.00024 0.00035 2.10636 A38 2.19769 -0.00009 0.00031 -0.00082 -0.00051 2.19718 A39 2.08152 -0.00010 0.00006 -0.00050 -0.00044 2.08108 A40 2.04003 0.00016 -0.00015 0.00086 0.00071 2.04074 A41 2.16163 -0.00007 0.00009 -0.00036 -0.00027 2.16137 A42 2.13366 -0.00006 0.00006 -0.00037 -0.00031 2.13334 A43 2.05982 -0.00007 -0.00005 -0.00029 -0.00034 2.05948 A44 2.08969 0.00013 -0.00001 0.00065 0.00065 2.09034 A45 1.99878 -0.00003 0.00001 -0.00013 -0.00012 1.99866 A46 2.07771 -0.00008 0.00064 -0.00142 -0.00078 2.07692 A47 2.20669 0.00011 -0.00064 0.00155 0.00091 2.20760 A48 2.04632 -0.00000 -0.00002 0.00005 0.00003 2.04635 A49 2.11136 0.00001 0.00001 0.00004 0.00005 2.11140 A50 2.12551 -0.00001 0.00001 -0.00009 -0.00008 2.12543 A51 2.06717 0.00001 -0.00005 0.00019 0.00014 2.06731 A52 2.12065 0.00001 0.00006 -0.00005 0.00002 2.12067 A53 2.09536 -0.00002 -0.00001 -0.00015 -0.00016 2.09521 A54 1.92939 -0.00001 -0.00096 0.00154 0.00058 1.92997 A55 2.14348 -0.00000 0.00010 -0.00012 -0.00002 2.14346 A56 2.21027 0.00001 0.00086 -0.00139 -0.00054 2.20974 A57 1.92722 -0.00007 -0.00012 0.00006 -0.00006 1.92716 A58 2.10416 0.00007 0.00018 -0.00006 0.00012 2.10428 A59 2.25179 0.00000 -0.00007 0.00001 -0.00006 2.25173 A60 2.06882 -0.00002 0.00006 -0.00017 -0.00011 2.06871 A61 2.08401 0.00004 -0.00007 0.00025 0.00018 2.08419 A62 2.13035 -0.00002 0.00001 -0.00009 -0.00007 2.13028 A63 2.12408 0.00010 -0.00074 0.00167 0.00092 2.12500 A64 2.08944 -0.00008 0.00051 -0.00118 -0.00067 2.08877 A65 2.06967 -0.00003 0.00023 -0.00048 -0.00025 2.06941 A66 2.00423 -0.00050 -0.00192 0.00172 -0.00020 2.00403 A67 2.12249 0.00027 0.00082 -0.00050 0.00031 2.12280 A68 2.15645 0.00023 0.00110 -0.00122 -0.00012 2.15633 A69 2.11114 0.00002 -0.00014 0.00030 0.00016 2.11130 A70 2.10066 -0.00003 0.00011 -0.00035 -0.00024 2.10041 A71 2.07137 0.00001 0.00003 0.00005 0.00008 2.07146 A72 2.11162 -0.00004 -0.00000 -0.00016 -0.00016 2.11146 A73 2.07561 -0.00005 0.00027 -0.00081 -0.00053 2.07507 A74 2.09596 0.00009 -0.00027 0.00097 0.00069 2.09665 A75 2.09225 0.00008 -0.00023 0.00068 0.00045 2.09270 A76 2.09761 0.00002 -0.00020 0.00056 0.00036 2.09797 A77 2.09332 -0.00010 0.00042 -0.00124 -0.00081 2.09251 A78 2.09178 0.00011 -0.00038 0.00111 0.00073 2.09251 A79 2.09871 -0.00002 0.00001 0.00000 0.00001 2.09872 A80 2.09269 -0.00010 0.00038 -0.00111 -0.00073 2.09196 A81 2.08990 -0.00015 0.00052 -0.00144 -0.00092 2.08898 A82 2.09610 0.00006 -0.00024 0.00061 0.00037 2.09647 A83 2.09718 0.00009 -0.00028 0.00083 0.00055 2.09773 A84 3.14156 -0.00001 -0.00003 0.00004 0.00001 3.14157 A85 3.14126 -0.00001 -0.00002 -0.00064 -0.00066 3.14061 D1 0.00669 0.00000 -0.00001 -0.00028 -0.00029 0.00639 D2 3.11182 -0.00000 -0.00129 0.00243 0.00114 3.11296 D3 -0.00448 0.00003 0.00052 0.00034 0.00086 -0.00362 D4 3.13213 0.00001 0.00027 0.00000 0.00027 3.13240 D5 -2.79127 -0.00025 -0.00101 -0.00224 -0.00325 -2.79452 D6 -0.71561 0.00004 -0.00006 -0.00129 -0.00136 -0.71697 D7 1.40905 0.00013 -0.00038 -0.00071 -0.00109 1.40796 D8 3.11777 -0.00005 -0.00041 -0.00055 -0.00097 3.11680 D9 0.00053 -0.00012 -0.00101 -0.00315 -0.00416 -0.00363 D10 -0.99395 -0.00006 -0.00333 0.00447 0.00114 -0.99282 D11 1.09605 0.00004 -0.00295 0.00452 0.00157 1.09762 D12 -3.13173 -0.00004 -0.00338 0.00505 0.00167 -3.13006 D13 2.11745 0.00003 -0.00259 0.00768 0.00509 2.12254 D14 -2.07574 0.00013 -0.00221 0.00774 0.00553 -2.07021 D15 -0.02033 0.00005 -0.00264 0.00826 0.00562 -0.01471 D16 -0.00543 0.00011 0.00089 0.00306 0.00395 -0.00148 D17 -3.13773 0.00003 0.00091 -0.00004 0.00086 -3.13687 D18 -3.11941 0.00002 0.00021 0.00011 0.00032 -3.11910 D19 0.03147 -0.00006 0.00023 -0.00300 -0.00277 0.02870 D20 -0.00691 -0.00003 -0.00051 0.00014 -0.00037 -0.00727 D21 -3.10978 -0.00003 0.00087 -0.00278 -0.00191 -3.11169 D22 0.00340 0.00005 0.00094 0.00013 0.00107 0.00447 D23 -3.13368 0.00002 0.00037 -0.00019 0.00018 -3.13350 D24 0.00456 0.00009 0.00084 0.00234 0.00317 0.00774 D25 -3.14060 0.00003 0.00041 0.00033 0.00074 -3.13985 D26 0.00763 -0.00004 -0.00034 -0.00152 -0.00186 0.00577 D27 3.13949 0.00004 -0.00037 0.00174 0.00137 3.14086 D28 -0.00771 -0.00003 -0.00034 -0.00058 -0.00092 -0.00863 D29 3.13753 0.00003 0.00010 0.00147 0.00156 3.13909 D30 -0.92173 0.00002 -0.00684 -0.00221 -0.00906 -0.93079 D31 1.25444 0.00004 -0.00541 -0.00430 -0.00971 1.24472 D32 -2.98200 0.00011 -0.00576 -0.00285 -0.00861 -2.99061 D33 -2.98801 -0.00013 -0.00805 -0.00243 -0.01048 -2.99849 D34 -0.81184 -0.00010 -0.00662 -0.00452 -0.01114 -0.82297 D35 1.23491 -0.00004 -0.00696 -0.00307 -0.01003 1.22488 D36 1.17323 -0.00013 -0.00745 -0.00274 -0.01019 1.16304 D37 -2.93379 -0.00011 -0.00602 -0.00483 -0.01084 -2.94463 D38 -0.88704 -0.00005 -0.00636 -0.00338 -0.00974 -0.89677 D39 1.14360 0.00009 0.00326 0.00183 0.00509 1.14869 D40 -0.94149 -0.00003 0.00327 0.00095 0.00422 -0.93727 D41 -3.04161 0.00003 0.00341 0.00112 0.00452 -3.03709 D42 -3.09384 0.00027 0.00476 0.00119 0.00595 -3.08789 D43 1.10425 0.00015 0.00477 0.00031 0.00508 1.10934 D44 -0.99587 0.00020 0.00491 0.00048 0.00538 -0.99048 D45 -0.98214 0.00003 0.00385 0.00092 0.00477 -0.97737 D46 -3.06723 -0.00009 0.00386 0.00004 0.00390 -3.06333 D47 1.11583 -0.00003 0.00400 0.00021 0.00421 1.12004 D48 -3.09426 -0.00023 -0.00733 -0.00208 -0.00941 -3.10367 D49 0.05072 -0.00016 -0.00782 0.00093 -0.00689 0.04383 D50 1.13106 -0.00007 -0.00768 -0.00035 -0.00803 1.12302 D51 -2.00715 -0.00001 -0.00817 0.00265 -0.00552 -2.01267 D52 -0.98447 -0.00018 -0.00725 -0.00141 -0.00866 -0.99313 D53 2.16051 -0.00011 -0.00774 0.00160 -0.00615 2.15437 D54 1.12607 0.00009 0.00265 -0.00113 0.00152 1.12759 D55 -0.97968 0.00012 0.00250 -0.00038 0.00212 -0.97756 D56 -3.06564 0.00010 0.00279 -0.00124 0.00156 -3.06408 D57 -1.08358 -0.00008 0.00090 0.00087 0.00177 -1.08181 D58 3.09386 -0.00005 0.00075 0.00163 0.00237 3.09623 D59 1.00790 -0.00007 0.00104 0.00077 0.00181 1.00971 D60 -3.12324 -0.00002 0.00172 -0.00036 0.00136 -3.12188 D61 1.05420 0.00001 0.00157 0.00039 0.00197 1.05616 D62 -1.03176 -0.00001 0.00186 -0.00047 0.00140 -1.03036 D63 1.96240 0.00009 0.00132 -0.00097 0.00035 1.96275 D64 -1.22052 0.00009 -0.00015 0.00215 0.00200 -1.21852 D65 -2.12947 -0.00003 0.00268 -0.00371 -0.00103 -2.13049 D66 0.97080 -0.00003 0.00121 -0.00059 0.00062 0.97142 D67 -0.07382 -0.00003 0.00167 -0.00253 -0.00086 -0.07468 D68 3.02644 -0.00003 0.00019 0.00059 0.00078 3.02723 D69 -0.00083 -0.00007 -0.00041 0.00047 0.00006 -0.00078 D70 3.14101 0.00002 -0.00018 0.00115 0.00097 -3.14121 D71 3.13752 -0.00014 0.00006 -0.00241 -0.00235 3.13517 D72 -0.00383 -0.00004 0.00028 -0.00172 -0.00144 -0.00526 D73 -3.14119 -0.00002 0.00012 -0.00113 -0.00101 3.14099 D74 0.00799 -0.00005 -0.00046 -0.00059 -0.00105 0.00694 D75 0.00357 0.00004 -0.00033 0.00168 0.00135 0.00492 D76 -3.13044 0.00001 -0.00091 0.00222 0.00131 -3.12913 D77 -3.13994 0.00010 0.00019 0.00126 0.00145 -3.13849 D78 0.00219 0.00008 0.00021 0.00080 0.00101 0.00320 D79 0.00141 0.00001 -0.00003 0.00059 0.00056 0.00197 D80 -3.13965 -0.00001 -0.00001 0.00013 0.00012 -3.13953 D81 -0.00100 -0.00002 0.00013 -0.00055 -0.00042 -0.00141 D82 -3.14096 -0.00002 -0.00007 -0.00041 -0.00048 -3.14144 D83 3.13289 0.00002 0.00072 -0.00110 -0.00038 3.13251 D84 -0.00707 0.00001 0.00051 -0.00096 -0.00044 -0.00752 D85 0.00173 -0.00005 -0.00092 -0.00035 -0.00127 0.00046 D86 -3.13434 -0.00003 -0.00065 0.00003 -0.00061 -3.13495 D87 3.13842 -0.00001 -0.00030 -0.00001 -0.00031 3.13812 D88 0.00235 0.00000 -0.00002 0.00037 0.00035 0.00270 D89 -3.05166 -0.00001 0.00104 -0.00281 -0.00177 -3.05343 D90 0.09022 -0.00001 0.00122 -0.00290 -0.00168 0.08854 D91 0.09503 -0.00005 0.00039 -0.00317 -0.00278 0.09226 D92 -3.04627 -0.00004 0.00058 -0.00326 -0.00268 -3.04895 D93 -3.14159 0.00000 0.00021 -0.00019 0.00002 -3.14156 D94 0.00147 0.00002 -0.00019 0.00067 0.00048 0.00194 D95 -0.00054 0.00003 0.00019 0.00028 0.00047 -0.00007 D96 -3.14067 0.00004 -0.00021 0.00113 0.00092 -3.13975 D97 3.14141 -0.00000 -0.00027 0.00018 -0.00009 3.14132 D98 -0.00166 -0.00002 0.00014 -0.00069 -0.00054 -0.00220 D99 -0.00179 0.00000 -0.00006 0.00004 -0.00002 -0.00182 D100 3.13833 -0.00001 0.00035 -0.00083 -0.00048 3.13785 D101 -3.13698 0.00000 0.00012 -0.00008 0.00004 -3.13693 D102 0.01114 -0.00000 0.00001 0.00003 0.00005 0.01119 D103 0.00433 -0.00000 -0.00006 0.00001 -0.00005 0.00428 D104 -3.13074 -0.00001 -0.00017 0.00012 -0.00005 -3.13079 D105 3.13803 -0.00000 -0.00009 -0.00001 -0.00010 3.13793 D106 -0.00152 -0.00000 -0.00003 -0.00011 -0.00014 -0.00166 D107 -0.00329 0.00000 0.00009 -0.00009 -0.00000 -0.00329 D108 3.14035 0.00000 0.00015 -0.00020 -0.00004 3.14030 D109 -0.00248 0.00000 -0.00000 0.00007 0.00007 -0.00242 D110 -3.14073 -0.00000 -0.00007 0.00009 0.00002 -3.14071 D111 3.13270 0.00000 0.00010 -0.00004 0.00006 3.13276 D112 -0.00555 0.00000 0.00004 -0.00002 0.00002 -0.00554 D113 0.00041 0.00000 -0.00005 0.00010 0.00004 0.00045 D114 -3.13995 0.00000 0.00008 -0.00013 -0.00005 -3.14000 D115 3.13994 -0.00000 -0.00012 0.00020 0.00008 3.14002 D116 -0.00042 -0.00000 0.00001 -0.00002 -0.00001 -0.00043 D117 -0.00048 0.00000 0.00004 -0.00007 -0.00003 -0.00051 D118 -3.14089 -0.00000 -0.00013 0.00014 0.00001 -3.14089 D119 3.13778 0.00000 0.00011 -0.00009 0.00002 3.13780 D120 -0.00264 0.00000 -0.00007 0.00012 0.00005 -0.00258 D121 0.00151 -0.00000 -0.00001 -0.00002 -0.00003 0.00149 D122 -3.14126 0.00000 0.00016 -0.00022 -0.00006 -3.14132 D123 -3.14132 -0.00000 -0.00014 0.00021 0.00007 -3.14125 D124 -0.00091 0.00000 0.00003 0.00000 0.00003 -0.00087 Item Value Threshold Converged? Maximum Force 0.000523 0.000002 NO RMS Force 0.000122 0.000001 NO Maximum Displacement 0.056424 0.000006 NO RMS Displacement 0.014438 0.000004 NO Predicted change in Energy=-1.238090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765909 -1.771983 2.581850 2 9 0 -3.581474 -1.131856 1.745082 3 9 0 -7.043375 -1.132473 -1.429646 4 8 0 -0.876789 0.268419 -1.274957 5 7 0 -2.121003 2.067344 0.708339 6 7 0 1.550637 -1.022089 0.246045 7 7 0 -1.790809 2.772290 -0.410144 8 7 0 -3.455099 3.815492 0.714161 9 7 0 8.660093 1.005860 -1.664578 10 6 0 -1.571737 -0.218116 -0.141374 11 6 0 -0.894036 -1.575160 0.270709 12 6 0 -1.443118 0.813150 1.016016 13 6 0 -3.055488 -0.467581 -0.480097 14 6 0 -0.821007 -2.551453 -0.917651 15 6 0 0.479821 -1.400366 0.878679 16 6 0 -3.987462 -0.908059 0.464884 17 6 0 -3.540307 -0.265463 -1.778402 18 6 0 2.666122 -0.991747 1.066392 19 6 0 -5.326144 -1.138845 0.180676 20 6 0 -4.876189 -0.483024 -2.115984 21 6 0 -3.112545 2.706259 1.358982 22 6 0 2.427825 -1.367078 2.367480 23 6 0 -5.746896 -0.916206 -1.124712 24 6 0 3.959911 -0.571955 0.498138 25 6 0 -2.623143 3.804666 -0.360379 26 6 0 5.148992 -0.619362 1.249228 27 6 0 4.020485 -0.109428 -0.828709 28 6 0 6.357328 -0.214938 0.699635 29 6 0 5.224076 0.296821 -1.389806 30 6 0 6.403982 0.247832 -0.627811 31 6 0 7.648179 0.665372 -1.199707 32 1 0 -1.534119 -2.012104 1.041623 33 1 0 -0.384781 1.027524 1.177032 34 1 0 -1.875412 0.428351 1.938601 35 1 0 -0.172095 -2.154007 -1.699092 36 1 0 -1.814720 -2.723045 -1.338384 37 1 0 -0.418887 -3.512297 -0.585493 38 1 0 -1.061798 1.226620 -1.344112 39 1 0 -2.840892 0.064386 -2.536733 40 1 0 -6.008751 -1.478309 0.949859 41 1 0 -5.238746 -0.322987 -3.124709 42 1 0 -3.540512 2.338278 2.280577 43 1 0 3.117899 -1.422704 3.196203 44 1 0 -2.621154 4.571779 -1.122241 45 1 0 5.137121 -0.980486 2.271615 46 1 0 3.108506 -0.071897 -1.412055 47 1 0 7.266283 -0.257437 1.289374 48 1 0 5.256917 0.652832 -2.413630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.473218 0.000000 3 F 8.802612 4.697197 0.000000 4 O 4.662259 4.289141 6.325599 0.000000 5 N 5.156038 3.666428 6.248164 2.952569 0.000000 6 N 2.575679 5.347684 8.756550 3.141856 4.820710 7 N 6.011593 4.805605 6.623896 2.802267 1.362711 8 N 7.247416 5.055197 6.477189 4.815184 2.199061 9 N 9.384386 12.886100 15.850128 9.573283 11.090064 10 C 3.910887 2.903908 5.695131 1.415867 2.499407 11 C 2.852285 3.097195 6.395431 2.405860 3.868436 12 C 3.743601 2.981133 6.413235 2.421987 1.458490 13 C 5.067549 2.381039 4.152947 2.433152 2.951522 14 C 3.920762 4.089692 6.402618 2.842967 5.066273 15 C 1.766560 4.161354 7.873919 3.043581 4.338007 16 C 5.274698 1.361550 3.602528 3.753323 3.520790 17 C 6.310697 3.628674 3.625578 2.762755 3.693277 18 C 2.552682 6.285914 10.026183 4.429691 5.692346 19 C 6.578724 2.343350 2.354157 4.888356 4.564100 20 C 7.454148 4.123725 2.364220 4.155381 4.698109 21 C 6.049170 3.885884 6.161471 4.228393 1.347110 22 C 1.723911 6.046023 10.206706 5.182922 5.936315 23 C 7.542386 3.601566 1.349301 5.014364 5.040709 24 C 3.997946 7.664258 11.184938 5.219556 6.632315 25 C 7.158309 5.451662 6.712460 4.048610 2.100617 26 C 4.723964 8.759541 12.493737 6.593156 7.769413 27 C 4.998826 8.090707 11.127297 4.932059 6.694679 28 C 6.101728 10.035611 13.599799 7.514326 8.780147 29 C 6.318960 9.455494 12.350499 6.102012 7.841374 30 C 6.794810 10.355844 13.541772 7.309505 8.818803 31 C 8.222318 11.747635 14.802935 8.534537 10.052019 32 H 2.778504 2.336954 6.101871 3.316536 4.134900 33 H 3.336890 3.899289 7.469754 2.613535 2.077346 34 H 3.497401 2.319989 6.363105 3.368944 2.064014 35 H 4.399120 4.952878 6.952023 2.558248 5.235816 36 H 4.788778 3.893721 5.465993 3.135697 5.218305 37 H 3.803222 4.593478 7.089429 3.870252 5.975248 38 H 5.267381 4.631879 6.430544 0.978345 2.457903 39 H 6.525424 4.507039 4.507657 2.343376 3.880796 40 H 6.974644 2.577612 2.617650 5.859854 5.267311 41 H 8.409535 5.207272 2.604840 4.774726 5.488739 42 H 5.960728 3.511447 6.171054 4.901179 2.135496 43 H 2.455867 6.860900 11.168447 6.229664 6.768751 44 H 8.089239 6.455634 7.224197 4.645970 3.142192 45 H 4.453112 8.735792 12.731336 7.092606 8.025800 46 H 4.932476 7.473076 10.207145 4.002148 6.034914 47 H 6.798470 10.892479 14.591952 8.553475 9.688309 48 H 7.141687 9.929610 12.468068 6.250336 8.135185 6 7 8 9 10 6 N 0.000000 7 N 5.098348 0.000000 8 N 6.977013 2.263226 0.000000 9 N 7.635930 10.673108 12.662160 0.000000 10 C 3.247412 3.010442 4.533099 10.416746 0.000000 11 C 2.506576 4.490888 5.984548 10.084066 1.571832 12 C 3.594931 2.448071 3.626739 10.454549 1.555508 13 C 4.695865 3.478659 4.464376 11.867134 1.542233 14 C 3.052513 5.435101 7.080907 10.153996 2.571121 15 C 1.299987 4.922182 6.535735 8.898030 2.578199 16 C 5.543594 4.374463 4.759987 12.967588 2.584434 17 C 5.530695 3.763086 4.782711 12.266988 2.560737 18 C 1.384990 6.017672 7.791210 6.883046 4.473997 19 C 6.878083 5.305152 5.322675 14.269532 3.879051 20 C 6.868323 4.798597 5.339144 13.625398 3.858584 21 C 6.073259 2.209333 1.327982 12.273072 3.630032 22 C 2.321414 6.530424 8.012571 7.792912 4.859111 23 C 7.425912 5.455844 5.569807 14.544660 4.345830 24 C 2.463894 6.714145 8.618511 5.409117 5.579723 25 C 6.409817 1.327048 1.359008 11.698105 4.163676 26 C 3.757223 7.900485 9.694565 4.843494 6.874807 27 C 2.843976 6.500049 8.583111 4.844430 5.635351 28 C 4.895050 8.749130 10.607935 3.518889 7.973542 29 C 4.231984 7.503086 9.598739 3.519155 6.928695 30 C 5.092277 8.577580 10.570268 2.596060 8.004113 31 C 6.489819 9.703454 11.699100 1.164477 9.322418 32 H 3.335984 5.006390 6.144775 10.970578 2.149253 33 H 2.968752 2.745952 4.172993 9.480768 2.167644 34 H 4.087338 3.319308 3.932860 11.149586 2.199190 35 H 2.834185 5.343222 7.227504 9.380485 2.851869 36 H 4.090146 5.573231 7.046719 11.123527 2.786852 37 H 3.282014 6.434979 8.037672 10.198336 3.518229 38 H 3.796064 1.947524 4.082479 9.729676 1.947788 39 H 5.311291 3.599695 5.001636 11.572368 2.725493 40 H 7.605776 6.140702 5.882263 15.105673 4.739828 41 H 7.612256 5.370090 5.919909 14.038360 4.728450 42 H 6.430489 3.238797 2.154789 12.891639 4.034486 43 H 3.364556 7.395886 8.763762 7.761510 5.880743 44 H 7.111076 2.105876 2.154021 11.843835 5.000647 45 H 4.119167 8.322943 9.962596 5.643626 7.170251 46 H 2.465586 5.752957 7.919185 5.660870 4.851874 47 H 5.860191 9.700439 11.483364 3.502065 8.953165 48 H 4.859603 7.627352 9.781856 3.502473 7.249290 11 12 13 14 15 11 C 0.000000 12 C 2.561444 0.000000 13 C 2.542108 2.545263 0.000000 14 C 1.539702 3.930222 3.086565 0.000000 15 C 1.512503 2.935338 3.900611 2.498791 0.000000 16 C 3.170490 3.120896 1.398423 3.826041 4.513337 17 C 3.594010 3.656553 1.400535 3.655303 4.950708 18 C 3.694348 4.488435 5.950059 4.304553 2.232066 19 C 4.454442 4.425604 2.458271 4.847478 5.853617 20 C 4.769340 4.824466 2.447717 4.707325 6.204544 21 C 4.943346 2.547248 3.668613 6.170717 5.477239 22 C 3.933766 4.643711 6.243758 4.769668 2.452011 23 C 5.092314 5.108414 2.803653 5.194352 6.558962 24 C 4.961749 5.601736 7.084043 5.364704 3.597514 25 C 5.686001 3.498012 4.295736 6.630120 6.185144 26 C 6.195905 6.749992 8.386125 6.638465 4.748519 27 C 5.244960 5.839959 7.093602 5.423232 4.137390 28 C 7.390295 7.874263 9.489820 7.720324 5.998532 29 C 6.610062 7.106761 8.364392 6.699151 5.525796 30 C 7.575732 8.037334 9.487635 7.753739 6.331016 31 C 8.952740 9.358577 10.787489 9.063919 7.744180 32 H 1.093130 2.826835 2.648725 2.153644 2.111096 33 H 2.802628 1.091769 3.480530 4.169780 2.594455 34 H 2.785502 1.089087 2.836437 4.260186 3.164611 35 H 2.176323 4.217978 3.555831 1.090734 2.763671 36 H 2.180477 4.264501 2.713537 1.092670 3.453950 37 H 2.170565 4.724762 4.029028 1.093275 2.722449 38 H 3.238172 2.426225 2.755293 3.809683 3.770735 39 H 3.789471 3.890559 2.135133 3.680215 4.983741 40 H 5.160516 5.108832 3.433381 5.617109 6.489430 41 H 5.654494 5.730899 3.432419 5.417895 7.063276 42 H 5.134043 2.885167 3.966032 6.444675 5.666203 43 H 4.967634 5.527670 7.248320 5.806276 3.511534 44 H 6.535143 4.481875 5.098641 7.350022 7.020415 45 H 6.382172 6.934927 8.657588 6.938202 4.879243 46 H 4.594762 5.234130 6.246594 4.672655 3.731256 47 H 8.328558 8.779211 10.474451 8.691244 6.894274 48 H 7.071340 7.528522 8.607552 7.031825 6.154313 16 17 18 19 20 16 C 0.000000 17 C 2.375965 0.000000 18 C 6.681242 6.865866 0.000000 19 C 1.387843 2.791056 8.042540 0.000000 20 C 2.762494 1.394946 8.201998 2.430475 0.000000 21 C 3.824681 4.342498 6.866867 4.590561 5.035609 22 C 6.707196 7.349864 1.374950 8.059668 8.615778 23 C 2.371179 2.391612 8.693993 1.389474 1.388667 24 C 7.954547 7.844097 1.474120 9.308758 9.215108 25 C 4.975158 4.406578 7.281317 5.660146 5.151956 26 C 9.174603 9.208459 2.517289 10.542303 10.575798 27 C 8.150976 7.621801 2.490822 9.457168 8.997081 28 C 10.370641 10.203254 3.789847 11.731430 11.584105 29 C 9.473333 8.790995 3.773122 10.762653 10.156321 30 C 10.512477 10.023783 4.287013 11.839442 11.401363 31 C 11.858950 11.242045 5.718579 13.171702 12.610241 32 H 2.751442 3.876608 4.322472 3.985382 4.845411 33 H 4.151258 4.512622 3.660288 5.486616 5.770482 34 H 2.901481 4.131509 4.837660 4.177794 5.125908 35 H 4.559847 3.862349 4.129677 5.579274 5.009439 36 H 3.356599 3.034959 5.371991 4.140934 3.872331 37 H 4.540934 4.659209 4.312676 5.504677 5.602360 38 H 4.048312 2.925394 4.962768 5.109310 4.250677 39 H 3.357079 1.083074 6.665219 3.874088 2.149214 40 H 2.155457 3.873966 8.689289 1.082973 3.416530 41 H 3.846193 2.168074 8.972152 3.405705 1.083783 42 H 3.746359 4.822321 7.147421 4.437167 5.391987 43 H 7.629621 8.391520 2.219442 8.970833 9.644054 44 H 5.866377 4.967323 7.981117 6.451805 5.623499 45 H 9.302018 9.602690 2.749277 10.671318 10.943714 46 H 7.387478 6.661711 2.680397 8.649768 8.026201 47 H 11.302648 11.233597 4.663733 12.671831 12.612968 48 H 9.807179 8.867804 4.639764 11.042722 10.200912 21 22 23 24 25 21 C 0.000000 22 C 6.950169 0.000000 23 C 5.121601 8.900829 0.000000 24 C 7.842664 2.544395 9.847551 0.000000 25 C 2.098145 7.726605 5.712151 7.951633 0.000000 26 C 8.906447 3.035509 11.155451 1.407230 9.086745 27 C 7.974598 3.786010 9.805113 1.406457 7.725106 28 C 9.932101 4.421552 12.261005 2.432215 9.895944 29 C 9.102773 4.970390 11.041011 2.432533 8.656994 30 C 10.027737 5.233500 12.216617 2.813058 9.706265 31 C 11.247458 6.641368 13.488330 4.244641 10.773101 32 H 4.985488 4.227405 4.862252 5.705591 6.081643 33 H 3.208108 3.880984 6.150479 4.679271 3.884124 34 H 2.656185 4.682452 5.116651 6.093155 4.152579 35 H 6.451376 4.890384 5.739378 4.940059 6.580697 36 H 6.199797 5.794072 4.332704 6.430114 6.649891 37 H 7.050335 4.628800 5.951313 5.384584 7.645088 38 H 3.701569 5.716699 5.156548 5.643254 3.170466 39 H 4.714859 7.338922 3.376421 7.474376 4.332855 40 H 5.105487 8.555574 2.165265 10.019968 6.410061 41 H 5.813823 9.488445 2.147117 9.889505 5.614304 42 H 1.080695 7.025544 5.201518 8.240322 3.156977 43 H 7.696893 1.079851 9.874788 2.951663 8.540155 44 H 3.142944 8.540513 6.315715 8.508469 1.081157 45 H 9.081959 2.738417 11.401798 2.167474 9.489298 46 H 7.355153 4.052863 8.900200 2.150299 6.998969 47 H 10.793906 5.079792 13.251589 3.414245 10.817722 48 H 9.407288 5.911244 11.189597 3.414779 8.731852 26 27 28 29 30 26 C 0.000000 27 C 2.418963 0.000000 28 C 1.387691 2.794244 0.000000 29 C 2.794553 1.388704 2.431444 0.000000 30 C 2.418739 2.418482 1.406572 1.405424 0.000000 31 C 3.727433 3.728018 2.459419 2.459318 1.431583 32 H 6.829846 6.162138 8.100721 7.544281 8.420675 33 H 5.774087 4.972125 6.872238 6.211430 7.067721 34 H 7.135488 6.535198 8.350261 7.842086 8.669915 35 H 6.273890 4.745061 7.221305 5.934718 7.082462 36 H 7.721043 6.414077 8.787860 7.659431 8.768016 37 H 6.537320 5.598812 7.644685 6.855606 7.790501 38 H 6.979038 5.280176 7.829330 6.354433 7.563662 39 H 8.867878 7.072910 9.754966 8.149428 9.441681 40 H 11.194759 10.277291 12.432965 11.610405 12.631094 41 H 11.274940 9.542043 12.210905 10.623780 11.921135 42 H 9.236818 8.533909 10.343381 9.718913 10.569847 43 H 2.925989 4.328888 4.264440 5.331438 5.311508 44 H 9.640901 8.130881 10.336587 8.938372 10.019684 45 H 1.084356 3.408464 2.132156 3.878799 3.394168 46 H 3.397900 1.083239 3.877439 2.147576 3.402562 47 H 2.148376 3.878580 1.084342 3.414062 2.162049 48 H 3.879001 2.149832 3.414139 1.084452 2.160771 31 32 33 34 35 31 C 0.000000 32 H 9.823800 0.000000 33 H 8.385016 3.252483 0.000000 34 H 10.030152 2.622379 1.777913 0.000000 35 H 8.327964 3.063783 4.294120 4.775215 0.000000 36 H 10.052217 2.499722 4.736962 4.546825 1.775424 37 H 9.105369 2.478272 4.870075 4.901146 1.773686 38 H 8.729236 4.050203 2.618045 3.474968 3.513719 39 H 10.591008 4.338675 4.555456 4.592738 3.570068 40 H 13.990273 4.507293 6.161156 4.658053 6.445158 41 H 13.067339 5.825436 6.624940 6.124838 5.572789 42 H 11.836292 4.948377 3.590895 2.556820 6.882196 43 H 6.648875 5.160511 4.727519 5.471848 5.943297 44 H 10.987503 7.015088 4.780143 5.205082 7.181006 45 H 4.589590 6.861673 5.976756 7.160401 6.732863 46 H 4.604052 5.598116 4.484992 6.026324 3.896141 47 H 2.681967 8.977043 7.759028 9.190341 8.237559 48 H 2.681772 8.072102 6.697910 8.358374 6.153299 36 37 38 39 40 36 H 0.000000 37 H 1.771472 0.000000 38 H 4.020793 4.842124 0.000000 39 H 3.202943 4.739843 2.436865 0.000000 40 H 4.937136 6.143370 6.086977 4.956971 0.000000 41 H 4.546998 6.312714 4.797781 2.499095 4.304623 42 H 6.456952 7.224135 4.529700 5.372758 4.735963 43 H 6.825254 5.583590 6.715895 8.401499 9.399196 44 H 7.342446 8.395854 3.697419 4.729235 7.236917 45 H 8.024756 6.741095 7.508089 9.373402 11.235005 46 H 5.592153 4.996204 4.368317 6.056304 9.522657 47 H 9.769798 8.554009 8.859718 10.811922 13.335378 48 H 7.909536 7.273592 6.434225 8.120095 11.948644 41 42 43 44 45 41 H 0.000000 42 H 6.259668 0.000000 43 H 10.535503 7.701805 0.000000 44 H 5.900881 4.172878 9.355187 0.000000 45 H 11.713720 9.290619 2.264438 10.126042 0.000000 46 H 8.524837 7.978340 4.802167 7.380835 4.302352 47 H 13.261379 11.158272 4.711999 11.264928 2.453757 48 H 10.564885 10.112916 6.352439 8.893246 4.963225 46 47 48 46 H 0.000000 47 H 4.961779 0.000000 48 H 2.478721 4.310264 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688630 0.0621538 0.0589638 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.7757071937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000952 -0.000993 -0.001960 Rot= 1.000000 -0.000026 0.000059 -0.000060 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2176. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2439 783. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2176. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 3321 2892. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -1795.44359840 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000040195 0.000012086 -0.000096902 2 9 -0.000036840 0.000017275 0.000022396 3 9 0.000040901 0.000021945 0.000013098 4 8 -0.000017153 0.000217894 -0.000022668 5 7 0.000021555 0.000006574 0.000127676 6 7 -0.000057347 -0.000066391 0.000072821 7 7 -0.000350415 -0.000001371 -0.000131832 8 7 0.000324437 -0.000253921 -0.000085524 9 7 0.000015839 -0.000013819 -0.000007698 10 6 -0.000013145 0.000055232 0.000030477 11 6 0.000010172 -0.000102367 0.000039060 12 6 0.000066728 0.000030454 0.000139056 13 6 -0.000047107 0.000001749 -0.000068409 14 6 -0.000005214 -0.000121824 -0.000081568 15 6 -0.000125775 0.000066829 0.000079479 16 6 -0.000092155 -0.000016328 0.000033292 17 6 -0.000054474 0.000050626 -0.000036004 18 6 -0.000015578 -0.000032404 0.000105720 19 6 0.000093064 0.000009890 0.000095252 20 6 0.000007108 0.000000742 0.000011273 21 6 -0.000193589 -0.000305233 0.000349289 22 6 0.000111530 0.000023349 -0.000005790 23 6 -0.000037586 -0.000020252 -0.000078378 24 6 0.000081115 -0.000040799 0.000090502 25 6 0.000213372 0.000450616 -0.000324857 26 6 0.000071051 0.000015282 0.000043603 27 6 0.000061918 0.000090217 -0.000253904 28 6 -0.000037816 -0.000061077 0.000129002 29 6 -0.000073996 -0.000005765 -0.000029891 30 6 -0.000008967 0.000005421 -0.000075607 31 6 -0.000089985 0.000019076 0.000031944 32 1 0.000067036 0.000008611 -0.000039270 33 1 0.000003784 0.000018305 0.000045778 34 1 -0.000018921 -0.000008744 -0.000049601 35 1 -0.000005759 -0.000011311 0.000009277 36 1 0.000056061 -0.000030307 0.000002719 37 1 -0.000012308 0.000013877 -0.000021577 38 1 -0.000046835 -0.000023951 -0.000056798 39 1 -0.000008101 0.000019812 0.000015606 40 1 -0.000017426 -0.000009675 0.000005265 41 1 -0.000013408 0.000005062 -0.000022859 42 1 -0.000006521 -0.000060634 0.000010344 43 1 0.000048144 -0.000015118 0.000006560 44 1 0.000012287 0.000015557 -0.000047692 45 1 0.000000828 0.000008063 0.000017921 46 1 0.000064489 0.000016953 0.000011236 47 1 -0.000001692 -0.000014487 0.000038846 48 1 -0.000023502 0.000014281 -0.000040664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450616 RMS 0.000097487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420927 RMS 0.000076906 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.82D-06 DEPred=-1.24D-05 R= 7.12D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 6.2851D-01 1.2521D-01 Trust test= 7.12D-01 RLast= 4.17D-02 DXMaxT set to 3.74D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00242 0.00325 0.00596 0.00681 0.00732 Eigenvalues --- 0.00946 0.01086 0.01166 0.01454 0.01565 Eigenvalues --- 0.01589 0.01640 0.01658 0.01684 0.01734 Eigenvalues --- 0.01899 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02115 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02228 0.02239 0.02293 0.02414 0.02449 Eigenvalues --- 0.02496 0.02707 0.02939 0.03778 0.04742 Eigenvalues --- 0.04912 0.05094 0.05467 0.05510 0.05599 Eigenvalues --- 0.05788 0.06580 0.07581 0.09320 0.12848 Eigenvalues --- 0.14481 0.15953 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16048 0.16135 0.17017 Eigenvalues --- 0.17273 0.18827 0.18992 0.21850 0.22252 Eigenvalues --- 0.22544 0.22778 0.23161 0.23521 0.23702 Eigenvalues --- 0.24083 0.24453 0.24660 0.24866 0.24963 Eigenvalues --- 0.24993 0.25000 0.25000 0.25024 0.25420 Eigenvalues --- 0.25512 0.26830 0.27638 0.28409 0.28774 Eigenvalues --- 0.30070 0.31081 0.31809 0.33356 0.34419 Eigenvalues --- 0.34511 0.34550 0.34629 0.34862 0.35034 Eigenvalues --- 0.35300 0.35348 0.35436 0.35441 0.35531 Eigenvalues --- 0.35600 0.35631 0.35671 0.35863 0.35982 Eigenvalues --- 0.36170 0.38492 0.40573 0.41120 0.41782 Eigenvalues --- 0.42314 0.42368 0.43037 0.44638 0.45241 Eigenvalues --- 0.45726 0.46113 0.46494 0.46774 0.47003 Eigenvalues --- 0.47065 0.47559 0.47845 0.48469 0.50936 Eigenvalues --- 0.51382 0.52254 0.53744 0.54538 0.59207 Eigenvalues --- 0.60867 0.64391 1.25001 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.21355174D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89216 0.32451 -0.01021 -0.13875 -0.01183 RFO-DIIS coefs: -0.05587 Iteration 1 RMS(Cart)= 0.00589984 RMS(Int)= 0.00000490 Iteration 2 RMS(Cart)= 0.00001193 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33832 -0.00001 -0.00044 0.00014 -0.00030 3.33801 R2 3.25772 0.00004 -0.00034 0.00038 0.00004 3.25776 R3 2.57296 0.00001 -0.00028 0.00021 -0.00007 2.57288 R4 2.54981 -0.00005 0.00045 -0.00036 0.00009 2.54990 R5 2.67560 0.00010 0.00032 -0.00007 0.00026 2.67586 R6 1.84880 -0.00001 0.00002 0.00004 0.00005 1.84886 R7 2.57515 0.00030 -0.00022 0.00057 0.00035 2.57550 R8 2.75615 -0.00010 0.00015 -0.00007 0.00008 2.75623 R9 2.54567 -0.00014 -0.00014 -0.00011 -0.00025 2.54542 R10 2.45662 0.00002 0.00031 -0.00022 0.00009 2.45671 R11 2.61725 0.00013 -0.00003 0.00009 0.00005 2.61731 R12 2.50776 -0.00011 0.00000 -0.00009 -0.00009 2.50767 R13 2.50952 0.00017 0.00013 0.00011 0.00025 2.50977 R14 2.56815 0.00012 0.00006 -0.00003 0.00004 2.56819 R15 2.20054 0.00001 0.00007 -0.00009 -0.00002 2.20052 R16 2.97033 0.00028 -0.00074 0.00115 0.00041 2.97074 R17 2.93948 -0.00006 -0.00031 0.00019 -0.00012 2.93937 R18 2.91440 0.00015 0.00002 0.00003 0.00005 2.91445 R19 2.90961 0.00016 -0.00003 0.00024 0.00021 2.90983 R20 2.85822 0.00011 -0.00007 0.00031 0.00024 2.85845 R21 2.06572 -0.00007 -0.00002 -0.00000 -0.00003 2.06569 R22 2.06314 0.00001 0.00004 -0.00003 0.00002 2.06316 R23 2.05808 -0.00003 -0.00003 0.00004 0.00001 2.05808 R24 2.64264 0.00010 0.00013 0.00000 0.00013 2.64277 R25 2.64663 0.00006 -0.00004 -0.00001 -0.00006 2.64657 R26 2.06119 -0.00002 0.00011 -0.00016 -0.00005 2.06114 R27 2.06485 -0.00005 -0.00005 0.00002 -0.00003 2.06481 R28 2.06599 -0.00002 0.00000 -0.00001 -0.00001 2.06598 R29 2.62264 -0.00007 0.00009 -0.00013 -0.00004 2.62261 R30 2.63607 -0.00001 0.00009 -0.00003 0.00006 2.63613 R31 2.04671 -0.00001 -0.00002 0.00002 0.00000 2.04672 R32 2.59828 -0.00009 0.00011 -0.00015 -0.00004 2.59824 R33 2.78568 0.00007 -0.00008 0.00016 0.00008 2.78576 R34 2.62573 0.00007 -0.00014 0.00017 0.00003 2.62576 R35 2.04652 0.00002 -0.00001 0.00003 0.00001 2.04653 R36 2.62420 -0.00001 -0.00009 0.00002 -0.00007 2.62413 R37 2.04805 0.00003 -0.00004 0.00005 0.00001 2.04806 R38 2.04222 0.00003 -0.00007 0.00013 0.00006 2.04228 R39 2.04062 0.00004 -0.00003 0.00007 0.00004 2.04066 R40 2.65928 0.00002 0.00013 -0.00012 0.00000 2.65928 R41 2.65782 0.00023 -0.00012 0.00027 0.00014 2.65796 R42 2.04309 0.00005 -0.00006 0.00015 0.00009 2.04318 R43 2.62236 -0.00011 0.00007 -0.00017 -0.00010 2.62225 R44 2.04914 0.00002 -0.00009 0.00014 0.00005 2.04918 R45 2.62427 -0.00012 0.00008 -0.00013 -0.00006 2.62422 R46 2.04702 -0.00006 0.00003 -0.00008 -0.00005 2.04697 R47 2.65804 0.00015 -0.00002 0.00012 0.00010 2.65813 R48 2.04911 0.00002 -0.00005 0.00008 0.00003 2.04914 R49 2.65587 0.00004 0.00003 -0.00003 0.00000 2.65587 R50 2.04932 0.00004 -0.00007 0.00011 0.00004 2.04936 R51 2.70530 -0.00007 -0.00006 0.00003 -0.00003 2.70527 A1 1.55762 0.00012 0.00002 0.00028 0.00030 1.55792 A2 1.87584 0.00004 -0.00064 0.00075 0.00011 1.87594 A3 2.10062 -0.00003 -0.00020 0.00044 0.00025 2.10086 A4 1.90649 0.00008 0.00032 -0.00029 0.00003 1.90652 A5 2.27584 -0.00005 -0.00014 -0.00013 -0.00027 2.27557 A6 1.96227 0.00008 -0.00036 0.00052 0.00016 1.96244 A7 1.79229 0.00020 -0.00074 0.00135 0.00060 1.79289 A8 1.79196 0.00042 -0.00092 0.00190 0.00098 1.79294 A9 1.87020 0.00010 -0.00043 0.00090 0.00046 1.87066 A10 1.90425 -0.00003 -0.00044 0.00028 -0.00016 1.90409 A11 1.93046 -0.00006 0.00027 -0.00045 -0.00017 1.93028 A12 1.91948 -0.00009 -0.00036 0.00037 0.00002 1.91950 A13 1.91000 0.00008 0.00073 -0.00045 0.00028 1.91028 A14 1.92859 -0.00001 0.00020 -0.00060 -0.00040 1.92819 A15 1.94501 0.00011 0.00035 0.00006 0.00041 1.94541 A16 1.97930 -0.00002 -0.00046 0.00076 0.00029 1.97959 A17 1.85201 -0.00003 0.00006 -0.00013 -0.00007 1.85195 A18 1.91818 -0.00003 -0.00009 0.00019 0.00009 1.91826 A19 1.89508 -0.00002 0.00006 -0.00030 -0.00024 1.89484 A20 1.86982 -0.00002 0.00011 -0.00066 -0.00055 1.86927 A21 1.95489 -0.00018 -0.00048 0.00030 -0.00018 1.95471 A22 1.88895 0.00002 0.00004 -0.00005 -0.00001 1.88894 A23 1.87344 0.00008 0.00004 -0.00012 -0.00008 1.87336 A24 1.89660 0.00007 0.00021 0.00006 0.00026 1.89686 A25 1.94254 0.00003 0.00029 -0.00038 -0.00009 1.94245 A26 1.90627 -0.00002 -0.00010 0.00020 0.00009 1.90637 A27 2.14565 -0.00000 -0.00008 -0.00015 -0.00023 2.14542 A28 2.10982 0.00002 0.00011 0.00005 0.00016 2.10997 A29 2.02771 -0.00002 -0.00002 0.00010 0.00008 2.02779 A30 1.92850 -0.00000 0.00048 -0.00051 -0.00003 1.92847 A31 1.93224 0.00005 0.00003 0.00013 0.00016 1.93240 A32 1.91795 0.00000 -0.00012 0.00014 0.00003 1.91798 A33 1.89907 -0.00002 -0.00014 0.00013 -0.00001 1.89906 A34 1.89556 -0.00001 -0.00021 0.00015 -0.00006 1.89550 A35 1.88964 -0.00003 -0.00006 -0.00003 -0.00009 1.88955 A36 1.97904 -0.00014 0.00023 -0.00049 -0.00026 1.97878 A37 2.10636 0.00006 -0.00023 0.00037 0.00014 2.10650 A38 2.19718 0.00008 0.00001 0.00007 0.00008 2.19726 A39 2.08108 0.00005 0.00007 -0.00004 0.00003 2.08111 A40 2.04074 -0.00004 -0.00004 0.00009 0.00005 2.04079 A41 2.16137 -0.00000 -0.00003 -0.00005 -0.00008 2.16129 A42 2.13334 0.00001 0.00006 -0.00008 -0.00002 2.13332 A43 2.05948 -0.00001 0.00039 -0.00035 0.00004 2.05952 A44 2.09034 0.00000 -0.00046 0.00044 -0.00002 2.09032 A45 1.99866 0.00001 0.00009 -0.00006 0.00003 1.99869 A46 2.07692 0.00012 0.00001 0.00018 0.00018 2.07710 A47 2.20760 -0.00013 -0.00010 -0.00012 -0.00021 2.20739 A48 2.04635 0.00000 -0.00007 0.00005 -0.00002 2.04633 A49 2.11140 0.00001 -0.00007 0.00009 0.00002 2.11142 A50 2.12543 -0.00001 0.00014 -0.00014 0.00000 2.12543 A51 2.06731 -0.00001 -0.00013 0.00008 -0.00006 2.06725 A52 2.12067 0.00001 -0.00014 0.00013 -0.00001 2.12066 A53 2.09521 0.00000 0.00027 -0.00020 0.00007 2.09527 A54 1.92997 -0.00031 0.00035 -0.00095 -0.00060 1.92937 A55 2.14346 0.00011 -0.00004 0.00025 0.00021 2.14367 A56 2.20974 0.00019 -0.00031 0.00070 0.00039 2.21012 A57 1.92716 -0.00007 0.00002 -0.00025 -0.00024 1.92692 A58 2.10428 0.00006 -0.00021 0.00039 0.00018 2.10446 A59 2.25173 0.00001 0.00020 -0.00014 0.00006 2.25179 A60 2.06871 -0.00001 -0.00009 0.00001 -0.00008 2.06863 A61 2.08419 -0.00001 -0.00011 0.00008 -0.00003 2.08417 A62 2.13028 0.00002 0.00020 -0.00009 0.00011 2.13038 A63 2.12500 -0.00016 0.00008 -0.00029 -0.00021 2.12480 A64 2.08877 0.00011 0.00003 0.00014 0.00017 2.08894 A65 2.06941 0.00005 -0.00011 0.00015 0.00004 2.06945 A66 2.00403 -0.00039 0.00100 -0.00200 -0.00100 2.00304 A67 2.12280 0.00017 -0.00050 0.00093 0.00043 2.12323 A68 2.15633 0.00022 -0.00050 0.00107 0.00058 2.15691 A69 2.11130 -0.00003 0.00005 -0.00008 -0.00003 2.11126 A70 2.10041 0.00002 0.00008 -0.00005 0.00003 2.10045 A71 2.07146 0.00001 -0.00013 0.00013 0.00000 2.07146 A72 2.11146 -0.00002 0.00016 -0.00017 -0.00001 2.11145 A73 2.07507 0.00004 0.00017 -0.00008 0.00009 2.07517 A74 2.09665 -0.00002 -0.00034 0.00025 -0.00009 2.09657 A75 2.09270 -0.00002 -0.00006 0.00006 0.00000 2.09271 A76 2.09797 -0.00003 -0.00010 0.00002 -0.00008 2.09789 A77 2.09251 0.00005 0.00016 -0.00008 0.00008 2.09259 A78 2.09251 -0.00006 -0.00013 0.00007 -0.00006 2.09245 A79 2.09872 0.00000 -0.00004 0.00001 -0.00003 2.09868 A80 2.09196 0.00005 0.00017 -0.00008 0.00009 2.09205 A81 2.08898 0.00008 0.00008 -0.00002 0.00006 2.08904 A82 2.09647 -0.00003 0.00003 -0.00002 0.00001 2.09648 A83 2.09773 -0.00005 -0.00011 0.00005 -0.00006 2.09767 A84 3.14157 -0.00001 0.00006 -0.00050 -0.00044 3.14113 A85 3.14061 0.00004 0.00013 0.00104 0.00118 3.14178 D1 0.00639 0.00001 0.00009 0.00033 0.00043 0.00682 D2 3.11296 -0.00002 0.00013 -0.00100 -0.00088 3.11209 D3 -0.00362 -0.00001 -0.00044 0.00031 -0.00013 -0.00375 D4 3.13240 0.00001 -0.00024 0.00044 0.00021 3.13260 D5 -2.79452 0.00002 -0.00006 -0.00205 -0.00211 -2.79663 D6 -0.71697 -0.00004 -0.00097 -0.00094 -0.00191 -0.71888 D7 1.40796 -0.00011 -0.00084 -0.00179 -0.00263 1.40533 D8 3.11680 0.00010 0.00056 0.00209 0.00265 3.11945 D9 -0.00363 0.00012 0.00123 0.00121 0.00243 -0.00120 D10 -0.99282 0.00003 0.00240 0.00007 0.00247 -0.99035 D11 1.09762 0.00002 0.00239 0.00029 0.00268 1.10030 D12 -3.13006 0.00005 0.00231 0.00044 0.00274 -3.12732 D13 2.12254 0.00001 0.00158 0.00117 0.00274 2.12528 D14 -2.07021 0.00000 0.00157 0.00139 0.00296 -2.06725 D15 -0.01471 0.00003 0.00149 0.00153 0.00302 -0.01168 D16 -0.00148 -0.00011 -0.00113 -0.00093 -0.00206 -0.00354 D17 -3.13687 -0.00005 -0.00045 -0.00063 -0.00108 -3.13795 D18 -3.11910 -0.00009 -0.00037 -0.00194 -0.00231 -3.12141 D19 0.02870 -0.00003 0.00031 -0.00164 -0.00133 0.02737 D20 -0.00727 -0.00001 0.00029 -0.00088 -0.00060 -0.00787 D21 -3.11169 0.00002 0.00026 0.00053 0.00078 -3.11090 D22 0.00447 0.00000 -0.00065 0.00115 0.00050 0.00498 D23 -3.13350 -0.00000 -0.00024 0.00028 0.00003 -3.13346 D24 0.00774 -0.00011 -0.00096 -0.00115 -0.00211 0.00563 D25 -3.13985 -0.00002 -0.00026 -0.00010 -0.00035 -3.14021 D26 0.00577 0.00004 0.00050 0.00022 0.00072 0.00648 D27 3.14086 -0.00002 -0.00022 -0.00010 -0.00031 3.14055 D28 -0.00863 0.00004 0.00032 0.00061 0.00094 -0.00770 D29 3.13909 -0.00004 -0.00040 -0.00046 -0.00086 3.13823 D30 -0.93079 0.00000 0.00376 0.00039 0.00415 -0.92664 D31 1.24472 0.00003 0.00354 0.00127 0.00482 1.24954 D32 -2.99061 -0.00002 0.00346 0.00080 0.00426 -2.98634 D33 -2.99849 0.00003 0.00473 -0.00067 0.00407 -2.99442 D34 -0.82297 0.00006 0.00452 0.00021 0.00473 -0.81824 D35 1.22488 0.00000 0.00443 -0.00026 0.00418 1.22906 D36 1.16304 0.00004 0.00424 0.00013 0.00437 1.16741 D37 -2.94463 0.00007 0.00403 0.00101 0.00504 -2.93959 D38 -0.89677 0.00002 0.00394 0.00054 0.00448 -0.89229 D39 1.14869 -0.00009 -0.00177 -0.00038 -0.00214 1.14654 D40 -0.93727 -0.00004 -0.00166 -0.00054 -0.00220 -0.93947 D41 -3.03709 -0.00008 -0.00185 -0.00058 -0.00243 -3.03952 D42 -3.08789 -0.00003 -0.00276 0.00109 -0.00167 -3.08956 D43 1.10934 0.00001 -0.00265 0.00093 -0.00172 1.10761 D44 -0.99048 -0.00003 -0.00283 0.00088 -0.00195 -0.99243 D45 -0.97737 0.00001 -0.00194 0.00038 -0.00157 -0.97894 D46 -3.06333 0.00005 -0.00184 0.00022 -0.00162 -3.06495 D47 1.12004 0.00001 -0.00202 0.00017 -0.00185 1.11818 D48 -3.10367 0.00009 -0.00124 0.00114 -0.00010 -3.10377 D49 0.04383 0.00006 -0.00117 0.00015 -0.00102 0.04281 D50 1.12302 -0.00005 -0.00132 0.00058 -0.00074 1.12228 D51 -2.01267 -0.00008 -0.00125 -0.00041 -0.00166 -2.01432 D52 -0.99313 0.00001 -0.00148 0.00080 -0.00068 -0.99382 D53 2.15437 -0.00002 -0.00141 -0.00019 -0.00160 2.15276 D54 1.12759 0.00001 -0.00153 0.00149 -0.00004 1.12755 D55 -0.97756 -0.00000 -0.00169 0.00159 -0.00011 -0.97766 D56 -3.06408 0.00000 -0.00157 0.00145 -0.00011 -3.06420 D57 -1.08181 -0.00002 -0.00111 0.00032 -0.00078 -1.08259 D58 3.09623 -0.00004 -0.00127 0.00042 -0.00086 3.09538 D59 1.00971 -0.00003 -0.00115 0.00028 -0.00086 1.00884 D60 -3.12188 0.00003 -0.00122 0.00119 -0.00003 -3.12191 D61 1.05616 0.00002 -0.00138 0.00128 -0.00010 1.05606 D62 -1.03036 0.00002 -0.00126 0.00115 -0.00011 -1.03047 D63 1.96275 -0.00005 -0.00101 0.00022 -0.00080 1.96196 D64 -1.21852 -0.00008 -0.00097 -0.00131 -0.00228 -1.22080 D65 -2.13049 0.00006 -0.00098 0.00101 0.00003 -2.13046 D66 0.97142 0.00002 -0.00094 -0.00052 -0.00145 0.96997 D67 -0.07468 0.00001 -0.00089 0.00037 -0.00053 -0.07521 D68 3.02723 -0.00003 -0.00085 -0.00116 -0.00201 3.02522 D69 -0.00078 0.00001 -0.00036 0.00011 -0.00024 -0.00102 D70 -3.14121 -0.00001 -0.00010 -0.00035 -0.00045 3.14153 D71 3.13517 0.00003 -0.00042 0.00106 0.00063 3.13580 D72 -0.00526 0.00002 -0.00016 0.00059 0.00043 -0.00484 D73 3.14099 0.00001 0.00020 0.00012 0.00032 3.14131 D74 0.00694 0.00000 0.00029 0.00005 0.00034 0.00728 D75 0.00492 -0.00002 0.00026 -0.00080 -0.00054 0.00438 D76 -3.12913 -0.00002 0.00035 -0.00087 -0.00052 -3.12965 D77 -3.13849 -0.00002 0.00022 -0.00048 -0.00026 -3.13875 D78 0.00320 -0.00001 0.00017 -0.00039 -0.00023 0.00298 D79 0.00197 -0.00000 -0.00003 -0.00002 -0.00005 0.00191 D80 -3.13953 0.00000 -0.00009 0.00007 -0.00002 -3.13955 D81 -0.00141 0.00001 -0.00017 0.00045 0.00028 -0.00114 D82 -3.14144 0.00000 0.00002 0.00008 0.00010 -3.14134 D83 3.13251 0.00001 -0.00026 0.00052 0.00026 3.13276 D84 -0.00752 0.00001 -0.00006 0.00014 0.00008 -0.00743 D85 0.00046 0.00000 0.00071 -0.00088 -0.00017 0.00029 D86 -3.13495 -0.00001 0.00048 -0.00103 -0.00054 -3.13550 D87 3.13812 0.00001 0.00027 0.00008 0.00034 3.13846 D88 0.00270 -0.00001 0.00004 -0.00007 -0.00003 0.00267 D89 -3.05343 -0.00002 -0.00064 -0.00111 -0.00175 -3.05519 D90 0.08854 -0.00002 -0.00081 -0.00078 -0.00160 0.08694 D91 0.09226 -0.00003 -0.00018 -0.00210 -0.00228 0.08997 D92 -3.04895 -0.00002 -0.00036 -0.00177 -0.00213 -3.05108 D93 -3.14156 0.00001 -0.00013 0.00036 0.00023 -3.14133 D94 0.00194 -0.00001 0.00014 -0.00038 -0.00024 0.00170 D95 -0.00007 0.00000 -0.00007 0.00027 0.00020 0.00013 D96 -3.13975 -0.00001 0.00020 -0.00047 -0.00027 -3.14002 D97 3.14132 -0.00001 0.00023 -0.00057 -0.00034 3.14098 D98 -0.00220 0.00001 -0.00004 0.00017 0.00013 -0.00207 D99 -0.00182 -0.00001 0.00003 -0.00020 -0.00017 -0.00199 D100 3.13785 0.00001 -0.00023 0.00054 0.00031 3.13815 D101 -3.13693 -0.00000 -0.00015 0.00007 -0.00008 -3.13701 D102 0.01119 -0.00001 -0.00016 -0.00006 -0.00022 0.01096 D103 0.00428 -0.00001 0.00002 -0.00025 -0.00023 0.00405 D104 -3.13079 -0.00001 0.00001 -0.00038 -0.00037 -3.13116 D105 3.13793 0.00000 0.00016 -0.00009 0.00006 3.13800 D106 -0.00166 0.00000 0.00013 -0.00008 0.00005 -0.00161 D107 -0.00329 0.00001 -0.00001 0.00022 0.00021 -0.00308 D108 3.14030 0.00001 -0.00003 0.00024 0.00021 3.14051 D109 -0.00242 0.00000 -0.00002 0.00013 0.00011 -0.00231 D110 -3.14071 -0.00000 0.00001 -0.00002 -0.00001 -3.14073 D111 3.13276 0.00001 -0.00001 0.00026 0.00025 3.13301 D112 -0.00554 0.00000 0.00002 0.00010 0.00012 -0.00541 D113 0.00045 -0.00000 -0.00000 -0.00007 -0.00007 0.00038 D114 -3.14000 -0.00000 -0.00004 0.00001 -0.00004 -3.14004 D115 3.14002 -0.00000 0.00002 -0.00009 -0.00006 3.13995 D116 -0.00043 -0.00000 -0.00002 -0.00001 -0.00003 -0.00046 D117 -0.00051 0.00000 0.00001 0.00002 0.00004 -0.00047 D118 -3.14089 -0.00000 0.00009 -0.00017 -0.00009 -3.14097 D119 3.13780 0.00000 -0.00002 0.00018 0.00016 3.13796 D120 -0.00258 0.00000 0.00006 -0.00002 0.00004 -0.00254 D121 0.00149 -0.00000 -0.00000 -0.00006 -0.00006 0.00143 D122 -3.14132 0.00000 -0.00007 0.00014 0.00007 -3.14126 D123 -3.14125 -0.00000 0.00004 -0.00013 -0.00009 -3.14134 D124 -0.00087 0.00000 -0.00003 0.00007 0.00003 -0.00084 Item Value Threshold Converged? Maximum Force 0.000421 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.026192 0.000006 NO RMS Displacement 0.005900 0.000004 NO Predicted change in Energy=-3.583718D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.763784 -1.773958 2.577617 2 9 0 -3.576145 -1.134401 1.746750 3 9 0 -7.049171 -1.132326 -1.415785 4 8 0 -0.881991 0.268040 -1.281603 5 7 0 -2.119041 2.066985 0.703922 6 7 0 1.551070 -1.021823 0.243748 7 7 0 -1.792392 2.770044 -0.417013 8 7 0 -3.448428 3.818120 0.713432 9 7 0 8.663995 1.006339 -1.655204 10 6 0 -1.573098 -0.219102 -0.145766 11 6 0 -0.893598 -1.576005 0.264643 12 6 0 -1.441587 0.812370 1.011033 13 6 0 -3.057902 -0.468706 -0.479871 14 6 0 -0.818097 -2.550784 -0.924952 15 6 0 0.479375 -1.400547 0.874724 16 6 0 -3.986575 -0.909863 0.468142 17 6 0 -3.547333 -0.265065 -1.776173 18 6 0 2.665589 -0.991853 1.065469 19 6 0 -5.326237 -1.140343 0.188428 20 6 0 -4.884410 -0.482417 -2.109267 21 6 0 -3.106986 2.708039 1.357652 22 6 0 2.425937 -1.368532 2.365893 23 6 0 -5.751507 -0.916611 -1.115327 24 6 0 3.960166 -0.571606 0.499242 25 6 0 -2.620662 3.805481 -0.364342 26 6 0 5.147725 -0.617560 1.252828 27 6 0 4.023090 -0.109995 -0.827895 28 6 0 6.356868 -0.212896 0.705330 29 6 0 5.227532 0.296510 -1.386905 30 6 0 6.405905 0.248797 -0.622460 31 6 0 7.650961 0.666694 -1.192186 32 1 0 -1.533641 -2.015106 1.034343 33 1 0 -0.382846 1.026040 1.170379 34 1 0 -1.872870 0.428250 1.934378 35 1 0 -0.169219 -2.151327 -1.705359 36 1 0 -1.811135 -2.723590 -1.346738 37 1 0 -0.414643 -3.511381 -0.593714 38 1 0 -1.069350 1.225774 -1.351285 39 1 0 -2.850683 0.065800 -2.536606 40 1 0 -6.006198 -1.480369 0.959712 41 1 0 -5.250553 -0.321282 -3.116526 42 1 0 -3.532508 2.341538 2.281005 43 1 0 3.115130 -1.425144 3.195309 44 1 0 -2.619797 4.572100 -1.126771 45 1 0 5.133983 -0.977616 2.275596 46 1 0 3.112316 -0.073381 -1.413126 47 1 0 7.264614 -0.254277 1.297036 48 1 0 5.262161 0.651758 -2.410960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.464791 0.000000 3 F 8.797797 4.697185 0.000000 4 O 4.666038 4.289083 6.325594 0.000000 5 N 5.155023 3.668722 6.247794 2.951068 0.000000 6 N 2.575359 5.344158 8.759590 3.148052 4.818943 7 N 6.012470 4.807113 6.622670 2.799351 1.362896 8 N 7.244947 5.060783 6.481191 4.813505 2.198597 9 N 9.384038 12.883210 15.859849 9.581781 11.088928 10 C 3.910935 2.903719 5.695112 1.416002 2.499243 11 C 2.852359 3.096403 6.396231 2.406556 3.868599 12 C 3.742585 2.981197 6.412199 2.421905 1.458534 13 C 5.065294 2.381086 4.152898 2.433137 2.951703 14 C 3.920943 4.092794 6.409308 2.842015 5.066505 15 C 1.766399 4.156742 7.873842 3.047499 4.336441 16 C 5.269009 1.361511 3.602523 3.753332 3.522059 17 C 6.310149 3.628714 3.625589 2.762761 3.691794 18 C 2.552478 6.280423 10.027608 4.436373 5.690334 19 C 6.572522 2.343337 2.354160 4.888338 4.564952 20 C 7.452318 4.123774 2.364210 4.155426 4.696886 21 C 6.046443 3.890483 6.162888 4.227276 1.346977 22 C 1.723934 6.038471 10.204634 5.188929 5.934792 23 C 7.538030 3.601544 1.349348 5.014302 5.040468 24 C 3.997768 7.659569 11.188710 5.227131 6.630295 25 C 7.158194 5.456382 6.715592 4.046954 2.101233 26 C 4.723479 8.753113 12.496030 6.600387 7.766207 27 C 4.998936 8.088669 11.134889 4.940504 6.694138 28 C 6.101226 10.029878 13.603910 7.521987 8.777180 29 C 6.318965 9.453678 12.359605 6.110497 7.840808 30 C 6.794524 10.352184 13.549020 7.317668 8.817018 31 C 8.222007 11.744326 14.811494 8.542728 10.050323 32 H 2.778131 2.335591 6.099467 3.316777 4.137069 33 H 3.336925 3.898316 7.469048 2.614560 2.077384 34 H 3.495057 2.319101 6.360274 3.368982 2.063995 35 H 4.399634 4.955637 6.961031 2.557528 5.234558 36 H 4.788796 3.900058 5.474844 3.133273 5.220117 37 H 3.803244 4.595965 7.095961 3.869836 5.975533 38 H 5.272100 4.631660 6.428302 0.978373 2.456290 39 H 6.527201 4.507097 4.507666 2.343433 3.878281 40 H 6.966812 2.577650 2.617616 5.859857 5.268694 41 H 8.408673 5.207328 2.604868 4.774785 5.486894 42 H 5.956796 3.517028 6.172594 4.900695 2.135523 43 H 2.456022 6.852446 11.165167 6.235912 6.767461 44 H 8.089719 6.460331 7.227957 4.644230 3.142895 45 H 4.452417 8.727576 12.731044 7.099104 8.021604 46 H 4.932909 7.473024 10.216515 4.011029 6.035740 47 H 6.797801 10.885720 14.595027 8.560921 9.684680 48 H 7.141806 9.929379 12.479673 6.258857 8.135570 6 7 8 9 10 6 N 0.000000 7 N 5.098392 0.000000 8 N 6.974283 2.262482 0.000000 9 N 7.636305 10.676133 12.658094 0.000000 10 C 3.249079 3.009428 4.533678 10.420086 0.000000 11 C 2.506783 4.490059 5.985411 10.084737 1.572050 12 C 3.592908 2.448442 3.626363 10.453193 1.555447 13 C 4.698105 3.477781 4.466918 11.872659 1.542261 14 C 3.052300 5.433089 7.082787 10.153643 2.571750 15 C 1.300037 4.921721 6.533616 8.898407 2.578732 16 C 5.543320 4.374889 4.764829 12.969863 2.584357 17 C 5.535926 3.760189 4.783337 12.277933 2.560848 18 C 1.385018 6.018573 7.787231 6.883001 4.475568 19 C 6.878551 5.305256 5.328053 14.273536 3.878971 20 C 6.873357 4.796123 5.340814 13.637516 3.858685 21 C 6.070431 2.209398 1.328112 12.269029 3.630596 22 C 2.321444 6.531973 8.008754 7.792472 4.860237 23 C 7.428714 5.454691 5.573707 14.553210 4.345764 24 C 2.464084 6.715509 8.614106 5.409026 5.581873 25 C 6.409055 1.327003 1.359027 11.698077 4.164425 26 C 3.757339 7.901231 9.688139 4.843331 6.876358 27 C 2.844420 6.502559 8.580755 4.844445 5.638664 28 C 4.895213 8.750315 10.601555 3.518735 7.975510 29 C 4.232422 7.505890 9.596115 3.519251 6.932160 30 C 5.092564 8.579683 10.565630 2.596036 8.006913 31 C 6.490120 9.705766 11.694413 1.164467 9.325390 32 H 3.335731 5.007099 6.147838 10.970624 2.149382 33 H 2.965201 2.747396 4.171607 9.477850 2.167790 34 H 4.084643 3.319565 3.932468 11.146516 2.199074 35 H 2.834465 5.339889 7.227589 9.380781 2.852490 36 H 4.090242 5.571782 7.051170 11.123663 2.787733 37 H 3.280743 6.433172 8.039531 10.195991 3.518775 38 H 3.802949 1.944331 4.079623 9.740561 1.948000 39 H 5.318714 3.595217 4.999995 11.586600 2.725712 40 H 7.604944 6.141461 5.888703 15.107484 4.739752 41 H 7.618680 5.366799 5.920378 14.053921 4.728586 42 H 6.426926 3.238969 2.155144 12.885309 4.035515 43 H 3.364619 7.398125 8.759670 7.760766 5.881905 44 H 7.111007 2.106125 2.154405 11.845584 5.001356 45 H 4.119178 8.322847 9.954759 5.643426 7.171003 46 H 2.466224 5.756167 7.918925 5.660878 4.855980 47 H 5.860300 9.701229 11.475812 3.501877 8.954779 48 H 4.860096 7.630837 9.780697 3.502766 7.253294 11 12 13 14 15 11 C 0.000000 12 C 2.561587 0.000000 13 C 2.542562 2.544882 0.000000 14 C 1.539815 3.930341 3.090287 0.000000 15 C 1.512627 2.933543 3.900716 2.499062 0.000000 16 C 3.170435 3.120542 1.398492 3.830481 4.511185 17 C 3.595247 3.655620 1.400504 3.660303 4.952873 18 C 3.694641 4.486321 5.951479 4.304429 2.232252 19 C 4.454649 4.424960 2.458264 4.853070 5.851823 20 C 4.770530 4.823461 2.447703 4.713347 6.206235 21 C 4.944369 2.547010 3.670233 6.172885 5.475005 22 C 3.934160 4.642167 6.243440 4.769815 2.452287 23 C 5.092975 5.107465 2.803557 5.200510 6.558840 24 C 4.962145 5.599665 7.086785 5.364444 3.597782 25 C 5.686719 3.498655 4.298046 6.630659 6.184517 26 C 6.196185 6.747014 8.387891 6.638607 4.748634 27 C 5.245631 5.839101 7.098608 5.422542 4.137916 28 C 7.390638 7.871500 9.492524 7.720340 5.998677 29 C 6.610761 7.105868 8.369986 6.698515 5.526298 30 C 7.576252 8.035486 9.492037 7.753409 6.331323 31 C 8.953298 9.356806 10.792417 9.063582 7.744498 32 H 1.093116 2.829070 2.647181 2.153553 2.110781 33 H 2.802118 1.091777 3.480447 4.168155 2.592134 34 H 2.786400 1.089091 2.835035 4.261802 3.162344 35 H 2.176379 4.216776 3.560551 1.090707 2.764267 36 H 2.180681 4.265989 2.718527 1.092653 3.454240 37 H 2.170680 4.724897 4.032077 1.093270 2.722351 38 H 3.239148 2.426934 2.754081 3.808842 3.775080 39 H 3.791134 3.889558 2.135134 3.684474 4.987648 40 H 5.160518 5.108323 3.433411 5.622645 6.486621 41 H 5.655943 5.729759 3.432405 5.424053 7.065902 42 H 5.135826 2.884984 3.968017 6.448333 5.663571 43 H 4.968045 5.526409 7.247623 5.806366 3.511826 44 H 6.535670 4.482628 5.100993 7.349988 7.020211 45 H 6.382299 6.931182 8.657862 6.938704 4.879210 46 H 4.595665 5.234418 6.252906 4.671614 3.732025 47 H 8.328819 8.775959 10.476531 8.691455 6.894327 48 H 7.072139 7.528351 8.614406 7.030934 6.154894 16 17 18 19 20 16 C 0.000000 17 C 2.376057 0.000000 18 C 6.679432 6.870484 0.000000 19 C 1.387824 2.791105 8.041177 0.000000 20 C 2.762580 1.394979 8.206153 2.430530 0.000000 21 C 3.828070 4.342133 6.862739 4.593714 5.035650 22 C 6.703144 7.352163 1.374927 8.055409 8.617042 23 C 2.371161 2.391571 8.695346 1.389492 1.388632 24 C 7.953997 7.850733 1.474160 9.308992 9.221647 25 C 4.979279 4.406965 7.280331 5.664527 5.153192 26 C 9.172600 9.214289 2.517180 10.540879 10.581383 27 C 8.153173 7.631159 2.491045 9.460679 9.006895 28 C 10.369610 10.210473 3.789724 11.731252 11.591415 29 C 9.476090 8.801428 3.773270 10.766998 10.167590 30 C 10.513588 10.033048 4.286989 11.841892 11.411243 31 C 11.860626 11.252156 5.718541 13.174944 12.621292 32 H 2.749369 3.875125 4.322216 3.983034 4.843456 33 H 4.150629 4.512549 3.657301 5.485851 5.770233 34 H 2.899680 4.129492 4.834181 4.175472 5.123451 35 H 4.564815 3.869709 4.130134 5.585996 5.018109 36 H 3.363916 3.040254 5.372031 4.149620 3.879346 37 H 4.544681 4.663745 4.311466 5.509747 5.608060 38 H 4.047402 2.922932 4.970748 5.107868 4.248192 39 H 3.357183 1.083075 6.672543 3.874140 2.149234 40 H 2.155457 3.874022 8.686180 1.082979 3.416570 41 H 3.846285 2.168102 8.977976 3.405776 1.083788 42 H 3.750235 4.822375 7.141809 4.440703 5.392295 43 H 7.624773 8.393440 2.219470 8.965441 9.644682 44 H 5.870583 4.967918 7.981152 6.456513 5.625114 45 H 9.298175 9.606759 2.749105 10.667659 10.947166 46 H 7.391422 6.672291 2.680781 8.655204 8.037384 47 H 11.300712 11.240237 4.663547 12.670582 12.619577 48 H 9.811575 8.879792 4.639956 11.049100 10.214219 21 22 23 24 25 21 C 0.000000 22 C 6.946093 0.000000 23 C 5.123203 8.899085 0.000000 24 C 7.838212 2.544276 9.851012 0.000000 25 C 2.099084 7.726109 5.715271 7.950595 0.000000 26 C 8.900047 3.034964 11.157546 1.407232 9.084402 27 C 7.972196 3.786172 9.812033 1.406533 7.725625 28 C 9.925820 4.420993 12.264695 2.432144 9.893816 29 C 9.100123 4.970392 11.049195 2.432569 8.657520 30 C 10.023163 5.233178 12.223083 2.812990 9.705438 31 C 11.242872 6.641006 13.495885 4.244560 10.772351 32 H 4.988791 4.227214 4.859852 5.705431 6.084174 33 H 3.207044 3.879754 6.149867 4.675964 3.884390 34 H 2.655766 4.679142 5.114017 6.089633 4.153191 35 H 6.451817 4.891083 5.747573 4.940405 6.579625 36 H 6.204478 5.794185 4.341113 6.430131 6.652008 37 H 7.052497 4.628171 5.957098 5.382916 7.645626 38 H 3.699650 5.724060 5.154424 5.652526 3.167888 39 H 4.713000 7.344013 3.376381 7.484004 4.330919 40 H 5.109457 8.549312 2.165289 10.018297 6.415231 41 H 5.812911 9.491161 2.147130 9.898170 5.614358 42 H 1.080728 7.019607 5.203323 8.234151 3.157919 43 H 7.692523 1.079872 9.872054 2.951506 8.539899 44 H 3.143951 8.541033 6.319310 8.508674 1.081204 45 H 9.074152 2.737606 11.401578 2.167516 9.485874 46 H 7.354809 4.053335 8.908820 2.150402 7.000896 47 H 10.786522 5.079057 13.254342 3.414169 10.814827 48 H 9.406027 5.911351 11.199970 3.414833 8.733471 26 27 28 29 30 26 C 0.000000 27 C 2.419056 0.000000 28 C 1.387636 2.794260 0.000000 29 C 2.794653 1.388675 2.431531 0.000000 30 C 2.418739 2.418417 1.406624 1.405424 0.000000 31 C 3.727411 3.727922 2.459456 2.459261 1.431570 32 H 6.829460 6.162357 8.100391 7.544499 8.420608 33 H 5.770219 4.969501 6.868403 6.208723 7.064383 34 H 7.130707 6.533162 8.345670 7.839897 8.666472 35 H 6.274807 4.744727 7.222101 5.934496 7.082762 36 H 7.721323 6.413911 8.788107 7.659337 8.768090 37 H 6.536349 5.596226 7.643355 6.852979 7.788430 38 H 6.987939 5.290667 7.838886 6.365180 7.573975 39 H 8.877010 7.085150 9.765593 8.162879 9.454198 40 H 11.191083 10.279109 12.430470 11.612949 12.631452 41 H 11.282873 9.554210 12.220906 10.637834 11.933917 42 H 9.228210 8.530084 10.334778 9.714628 10.563225 43 H 2.925212 4.328992 4.263613 5.331324 5.310992 44 H 9.639993 8.132607 10.336019 8.940297 10.020408 45 H 1.084381 3.408593 2.132130 3.878925 3.394201 46 H 3.397989 1.083211 3.877427 2.147474 3.402452 47 H 2.148290 3.878611 1.084357 3.414178 2.162158 48 H 3.879124 2.149805 3.414275 1.084476 2.160847 31 32 33 34 35 31 C 0.000000 32 H 9.823767 0.000000 33 H 8.381700 3.254443 0.000000 34 H 10.026745 2.625857 1.777982 0.000000 35 H 8.328254 3.063686 4.290823 4.775387 0.000000 36 H 10.052322 2.499700 4.736624 4.550124 1.775382 37 H 9.103211 2.478218 4.868390 4.902893 1.773622 38 H 8.739662 4.050937 2.621062 3.475237 3.512892 39 H 10.604389 4.337793 4.555658 4.590990 3.577271 40 H 13.991374 4.505028 6.160240 4.655878 6.451597 41 H 13.081600 5.823589 6.624756 6.122268 5.582151 42 H 11.829545 4.952775 3.589485 2.556408 6.883941 43 H 6.648282 5.160320 4.726995 5.468562 5.943975 44 H 10.988401 7.017223 4.780731 5.205768 7.179454 45 H 4.589602 6.861072 5.972566 7.154641 6.734208 46 H 4.603893 5.598689 4.483233 6.025736 3.895091 47 H 2.682103 8.976571 7.754927 9.185078 8.238631 48 H 2.681790 8.072497 6.695683 8.357068 6.152646 36 37 38 39 40 36 H 0.000000 37 H 1.771397 0.000000 38 H 4.018426 4.841817 0.000000 39 H 3.205799 4.743979 2.433860 0.000000 40 H 4.946096 6.148465 6.085753 4.957031 0.000000 41 H 4.553332 6.318808 4.794989 2.499103 4.304672 42 H 6.463681 7.227845 4.528312 5.371522 4.740457 43 H 6.825264 5.582865 6.723745 8.406467 9.391463 44 H 7.343665 8.395803 3.694887 4.727334 7.242478 45 H 8.025234 6.740932 7.516018 9.380879 11.228889 46 H 5.591814 4.993067 4.379264 6.069508 9.526661 47 H 9.770172 8.553049 8.868997 10.822129 13.331599 48 H 7.909302 7.270503 6.445187 8.134947 11.953381 41 42 43 44 45 41 H 0.000000 42 H 6.259044 0.000000 43 H 10.537667 7.695125 0.000000 44 H 5.901286 4.173893 9.356105 0.000000 45 H 11.719400 9.280349 2.263166 10.124058 0.000000 46 H 8.538185 7.976974 4.802597 7.383739 4.302494 47 H 13.270773 11.148286 4.710900 11.263673 2.453647 48 H 10.581200 10.110198 6.352441 8.896263 4.963375 46 47 48 46 H 0.000000 47 H 4.961782 0.000000 48 H 2.478575 4.310447 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691264 0.0621433 0.0589309 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6286020995 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000180 -0.000387 0.000768 Rot= 1.000000 0.000037 -0.000023 0.000017 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2599 162. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2322 1080. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -1795.44360195 A.U. after 8 cycles NFock= 8 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 0.000003132 0.000002587 0.000016231 2 9 -0.000036896 0.000000229 0.000037495 3 9 0.000069406 0.000011111 0.000014046 4 8 0.000041815 -0.000013812 0.000045244 5 7 -0.000081291 -0.000075436 -0.000168301 6 7 -0.000067518 0.000035721 0.000021401 7 7 0.000049901 0.000047392 0.000019598 8 7 0.000058608 -0.000058320 0.000051956 9 7 0.000021757 0.000037934 -0.000018805 10 6 0.000014943 0.000092401 -0.000068908 11 6 0.000012008 -0.000084382 0.000058814 12 6 0.000056307 0.000044215 0.000079203 13 6 -0.000031080 -0.000037818 -0.000011020 14 6 0.000003681 -0.000039680 -0.000055825 15 6 -0.000016011 -0.000026143 -0.000015119 16 6 -0.000095138 -0.000002330 -0.000034160 17 6 -0.000057656 0.000006890 -0.000049051 18 6 -0.000003233 -0.000047766 0.000042296 19 6 0.000098035 -0.000000770 0.000089910 20 6 0.000039005 0.000012932 0.000010356 21 6 -0.000030407 0.000075023 0.000155669 22 6 0.000040264 0.000012225 -0.000027586 23 6 -0.000102277 -0.000001956 -0.000066265 24 6 0.000044826 -0.000011760 0.000054636 25 6 -0.000023955 -0.000018736 -0.000046941 26 6 0.000040994 0.000000031 0.000045677 27 6 0.000043934 0.000054153 -0.000178930 28 6 0.000005277 -0.000034369 0.000093066 29 6 -0.000061090 0.000000448 -0.000024151 30 6 -0.000015612 0.000039049 -0.000058955 31 6 -0.000067961 -0.000073600 0.000049533 32 1 0.000058277 0.000035549 -0.000037163 33 1 -0.000006373 0.000017299 0.000030857 34 1 -0.000000855 0.000002322 -0.000041536 35 1 -0.000002910 -0.000006455 -0.000003052 36 1 0.000016411 0.000000517 0.000005349 37 1 -0.000018301 0.000016471 -0.000003131 38 1 -0.000011395 0.000016600 0.000002317 39 1 -0.000008145 0.000001357 0.000011178 40 1 -0.000016899 -0.000006740 0.000001305 41 1 -0.000016031 0.000003911 -0.000015929 42 1 -0.000003243 -0.000022563 -0.000014420 43 1 0.000017294 -0.000013471 -0.000000410 44 1 0.000007906 -0.000014479 -0.000001143 45 1 0.000007132 0.000013927 -0.000003683 46 1 0.000041923 0.000008175 0.000011404 47 1 -0.000003060 -0.000008176 0.000020537 48 1 -0.000015496 0.000010297 -0.000023594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178930 RMS 0.000046037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156820 RMS 0.000030162 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.55D-06 DEPred=-3.58D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 6.2851D-01 5.6691D-02 Trust test= 9.91D-01 RLast= 1.89D-02 DXMaxT set to 3.74D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00343 0.00482 0.00632 0.00715 Eigenvalues --- 0.00939 0.01073 0.01170 0.01460 0.01533 Eigenvalues --- 0.01580 0.01650 0.01662 0.01732 0.01744 Eigenvalues --- 0.01902 0.02013 0.02020 0.02085 0.02091 Eigenvalues --- 0.02111 0.02118 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02189 0.02196 0.02227 Eigenvalues --- 0.02228 0.02239 0.02324 0.02433 0.02447 Eigenvalues --- 0.02499 0.02891 0.03219 0.03784 0.04763 Eigenvalues --- 0.04902 0.05085 0.05464 0.05508 0.05615 Eigenvalues --- 0.05800 0.06683 0.07571 0.09367 0.12858 Eigenvalues --- 0.14857 0.15976 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16020 0.16046 0.16134 0.17023 Eigenvalues --- 0.17274 0.18554 0.18958 0.21920 0.22308 Eigenvalues --- 0.22616 0.23039 0.23190 0.23584 0.23899 Eigenvalues --- 0.24094 0.24417 0.24706 0.24887 0.24958 Eigenvalues --- 0.24999 0.25000 0.25012 0.25079 0.25444 Eigenvalues --- 0.25908 0.26748 0.27647 0.28172 0.28956 Eigenvalues --- 0.30336 0.30983 0.31845 0.32958 0.34418 Eigenvalues --- 0.34521 0.34606 0.34655 0.34800 0.35036 Eigenvalues --- 0.35254 0.35363 0.35431 0.35438 0.35534 Eigenvalues --- 0.35590 0.35624 0.35657 0.35870 0.35998 Eigenvalues --- 0.36043 0.38437 0.40619 0.41121 0.41807 Eigenvalues --- 0.42368 0.42432 0.43432 0.44701 0.45176 Eigenvalues --- 0.45755 0.46117 0.46520 0.46863 0.46966 Eigenvalues --- 0.47091 0.47566 0.47854 0.48447 0.50765 Eigenvalues --- 0.51500 0.52176 0.53729 0.54799 0.58881 Eigenvalues --- 0.61349 0.64480 1.25215 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.81397846D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55188 -0.21596 -0.21217 -0.05999 -0.00005 RFO-DIIS coefs: -0.02596 -0.03775 Iteration 1 RMS(Cart)= 0.00284835 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000532 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33801 0.00003 -0.00068 0.00047 -0.00021 3.33780 R2 3.25776 0.00002 -0.00010 0.00019 0.00009 3.25785 R3 2.57288 0.00002 -0.00023 0.00022 -0.00001 2.57287 R4 2.54990 -0.00007 0.00035 -0.00039 -0.00004 2.54986 R5 2.67586 -0.00002 0.00042 -0.00035 0.00007 2.67593 R6 1.84886 0.00002 0.00011 -0.00005 0.00006 1.84892 R7 2.57550 0.00000 0.00021 -0.00015 0.00006 2.57556 R8 2.75623 -0.00003 0.00040 -0.00041 -0.00001 2.75622 R9 2.54542 0.00005 -0.00035 0.00033 -0.00002 2.54539 R10 2.45671 -0.00000 0.00025 -0.00018 0.00006 2.45677 R11 2.61731 0.00006 -0.00009 0.00012 0.00002 2.61733 R12 2.50767 -0.00002 -0.00003 -0.00002 -0.00005 2.50762 R13 2.50977 -0.00005 0.00032 -0.00036 -0.00004 2.50973 R14 2.56819 0.00004 -0.00008 0.00011 0.00003 2.56822 R15 2.20052 0.00004 -0.00003 0.00002 -0.00000 2.20052 R16 2.97074 0.00011 -0.00020 0.00052 0.00032 2.97107 R17 2.93937 0.00003 -0.00011 0.00005 -0.00006 2.93931 R18 2.91445 0.00016 -0.00035 0.00078 0.00043 2.91488 R19 2.90983 0.00006 -0.00005 0.00025 0.00020 2.91003 R20 2.85845 0.00002 0.00017 -0.00001 0.00016 2.85861 R21 2.06569 -0.00007 0.00008 -0.00019 -0.00011 2.06558 R22 2.06316 0.00000 -0.00000 0.00003 0.00003 2.06319 R23 2.05808 -0.00004 0.00010 -0.00018 -0.00008 2.05801 R24 2.64277 0.00008 0.00009 0.00015 0.00024 2.64300 R25 2.64657 0.00006 -0.00022 0.00023 0.00001 2.64658 R26 2.06114 -0.00000 -0.00004 -0.00000 -0.00004 2.06109 R27 2.06481 -0.00002 0.00005 -0.00009 -0.00004 2.06477 R28 2.06598 -0.00002 0.00003 -0.00007 -0.00004 2.06594 R29 2.62261 -0.00006 0.00006 -0.00018 -0.00011 2.62249 R30 2.63613 -0.00002 0.00016 -0.00012 0.00003 2.63616 R31 2.04672 -0.00001 0.00002 -0.00004 -0.00002 2.04670 R32 2.59824 -0.00003 0.00008 -0.00011 -0.00003 2.59820 R33 2.78576 0.00005 -0.00003 0.00018 0.00016 2.78592 R34 2.62576 0.00006 -0.00008 0.00018 0.00011 2.62586 R35 2.04653 0.00001 -0.00002 0.00005 0.00003 2.04656 R36 2.62413 0.00000 -0.00013 0.00006 -0.00007 2.62406 R37 2.04806 0.00002 -0.00005 0.00009 0.00004 2.04810 R38 2.04228 -0.00001 0.00005 -0.00004 0.00001 2.04229 R39 2.04066 0.00001 -0.00001 0.00004 0.00003 2.04069 R40 2.65928 0.00003 0.00000 0.00004 0.00004 2.65932 R41 2.65796 0.00015 -0.00015 0.00042 0.00027 2.65823 R42 2.04318 -0.00001 0.00006 -0.00005 0.00001 2.04319 R43 2.62225 -0.00006 0.00000 -0.00015 -0.00015 2.62210 R44 2.04918 -0.00001 0.00004 -0.00001 0.00002 2.04921 R45 2.62422 -0.00008 0.00010 -0.00023 -0.00013 2.62409 R46 2.04697 -0.00004 0.00003 -0.00013 -0.00010 2.04687 R47 2.65813 0.00009 -0.00006 0.00023 0.00017 2.65831 R48 2.04914 0.00001 -0.00000 0.00004 0.00004 2.04918 R49 2.65587 0.00003 -0.00005 0.00009 0.00003 2.65590 R50 2.04936 0.00002 -0.00002 0.00009 0.00007 2.04944 R51 2.70527 -0.00006 0.00007 -0.00017 -0.00010 2.70518 A1 1.55792 0.00002 0.00023 -0.00009 0.00014 1.55807 A2 1.87594 -0.00001 -0.00017 -0.00012 -0.00029 1.87565 A3 2.10086 0.00003 0.00047 -0.00028 0.00019 2.10105 A4 1.90652 0.00005 -0.00013 0.00039 0.00026 1.90677 A5 2.27557 -0.00007 -0.00031 -0.00008 -0.00040 2.27517 A6 1.96244 0.00002 -0.00006 0.00016 0.00010 1.96254 A7 1.79289 -0.00003 0.00039 -0.00046 -0.00007 1.79282 A8 1.79294 0.00004 0.00035 -0.00003 0.00031 1.79325 A9 1.87066 -0.00002 -0.00002 0.00000 -0.00002 1.87064 A10 1.90409 -0.00000 0.00011 -0.00055 -0.00044 1.90365 A11 1.93028 0.00001 -0.00006 0.00018 0.00012 1.93041 A12 1.91950 -0.00001 0.00041 -0.00037 0.00004 1.91954 A13 1.91028 0.00003 -0.00003 0.00028 0.00025 1.91053 A14 1.92819 -0.00001 -0.00039 0.00043 0.00004 1.92823 A15 1.94541 0.00001 -0.00005 0.00019 0.00014 1.94555 A16 1.97959 -0.00000 0.00038 -0.00028 0.00010 1.97969 A17 1.85195 -0.00000 0.00018 -0.00021 -0.00003 1.85191 A18 1.91826 0.00000 0.00006 0.00004 0.00010 1.91837 A19 1.89484 0.00000 -0.00038 0.00035 -0.00003 1.89480 A20 1.86927 -0.00001 -0.00022 -0.00008 -0.00030 1.86897 A21 1.95471 -0.00001 0.00024 -0.00047 -0.00023 1.95448 A22 1.88894 0.00000 0.00005 -0.00000 0.00005 1.88899 A23 1.87336 -0.00001 -0.00038 0.00020 -0.00018 1.87318 A24 1.89686 0.00002 0.00029 0.00005 0.00034 1.89720 A25 1.94245 -0.00000 -0.00022 0.00014 -0.00007 1.94238 A26 1.90637 -0.00000 0.00001 0.00009 0.00010 1.90647 A27 2.14542 0.00006 -0.00053 0.00053 -0.00000 2.14541 A28 2.10997 -0.00002 0.00033 -0.00027 0.00006 2.11003 A29 2.02779 -0.00004 0.00021 -0.00026 -0.00005 2.02773 A30 1.92847 0.00002 0.00006 -0.00001 0.00005 1.92851 A31 1.93240 -0.00000 0.00000 0.00001 0.00001 1.93242 A32 1.91798 -0.00001 0.00005 -0.00010 -0.00005 1.91793 A33 1.89906 -0.00000 -0.00007 0.00009 0.00002 1.89908 A34 1.89550 0.00000 -0.00005 0.00009 0.00004 1.89554 A35 1.88955 -0.00000 0.00000 -0.00008 -0.00007 1.88948 A36 1.97878 -0.00003 -0.00002 -0.00010 -0.00012 1.97866 A37 2.10650 0.00004 0.00007 0.00017 0.00023 2.10674 A38 2.19726 -0.00001 -0.00006 -0.00004 -0.00010 2.19716 A39 2.08111 0.00005 -0.00011 0.00025 0.00014 2.08125 A40 2.04079 -0.00006 0.00027 -0.00040 -0.00013 2.04066 A41 2.16129 0.00002 -0.00016 0.00015 -0.00001 2.16127 A42 2.13332 0.00002 -0.00008 0.00014 0.00005 2.13337 A43 2.05952 -0.00001 0.00024 -0.00028 -0.00004 2.05948 A44 2.09032 -0.00001 -0.00016 0.00015 -0.00001 2.09031 A45 1.99869 -0.00000 0.00004 -0.00005 -0.00000 1.99869 A46 2.07710 0.00008 -0.00001 0.00027 0.00025 2.07736 A47 2.20739 -0.00007 -0.00003 -0.00022 -0.00025 2.20714 A48 2.04633 0.00001 -0.00007 0.00008 0.00001 2.04634 A49 2.11142 0.00001 -0.00003 0.00010 0.00007 2.11150 A50 2.12543 -0.00002 0.00010 -0.00018 -0.00008 2.12535 A51 2.06725 0.00000 -0.00010 0.00007 -0.00003 2.06722 A52 2.12066 0.00001 -0.00010 0.00014 0.00004 2.12070 A53 2.09527 -0.00001 0.00021 -0.00021 -0.00001 2.09527 A54 1.92937 -0.00006 -0.00012 -0.00023 -0.00035 1.92901 A55 2.14367 0.00002 0.00010 0.00004 0.00014 2.14381 A56 2.21012 0.00004 0.00002 0.00020 0.00022 2.21034 A57 1.92692 -0.00000 -0.00020 0.00008 -0.00012 1.92680 A58 2.10446 0.00001 0.00004 0.00007 0.00011 2.10457 A59 2.25179 -0.00001 0.00016 -0.00015 0.00001 2.25180 A60 2.06863 0.00000 -0.00015 0.00010 -0.00005 2.06859 A61 2.08417 -0.00000 -0.00006 0.00007 0.00001 2.08417 A62 2.13038 -0.00000 0.00021 -0.00017 0.00004 2.13043 A63 2.12480 -0.00009 0.00010 -0.00041 -0.00031 2.12449 A64 2.08894 0.00006 0.00001 0.00020 0.00021 2.08915 A65 2.06945 0.00003 -0.00011 0.00021 0.00010 2.06955 A66 2.00304 -0.00000 -0.00049 0.00034 -0.00015 2.00288 A67 2.12323 -0.00002 0.00025 -0.00029 -0.00004 2.12319 A68 2.15691 0.00002 0.00024 -0.00005 0.00019 2.15710 A69 2.11126 -0.00002 0.00005 -0.00010 -0.00006 2.11120 A70 2.10045 0.00002 0.00002 0.00007 0.00009 2.10054 A71 2.07146 0.00000 -0.00006 0.00003 -0.00003 2.07143 A72 2.11145 -0.00001 0.00007 -0.00011 -0.00004 2.11141 A73 2.07517 0.00002 0.00007 0.00003 0.00010 2.07526 A74 2.09657 -0.00001 -0.00014 0.00009 -0.00005 2.09651 A75 2.09271 -0.00003 0.00007 -0.00013 -0.00005 2.09265 A76 2.09789 -0.00001 -0.00005 -0.00003 -0.00007 2.09781 A77 2.09259 0.00004 -0.00003 0.00016 0.00013 2.09272 A78 2.09245 -0.00004 0.00004 -0.00014 -0.00010 2.09235 A79 2.09868 0.00000 -0.00005 0.00001 -0.00004 2.09864 A80 2.09205 0.00004 0.00001 0.00013 0.00014 2.09219 A81 2.08904 0.00007 -0.00012 0.00028 0.00016 2.08920 A82 2.09648 -0.00004 0.00011 -0.00021 -0.00010 2.09638 A83 2.09767 -0.00003 0.00001 -0.00007 -0.00006 2.09761 A84 3.14113 0.00003 -0.00020 0.00208 0.00188 3.14301 A85 3.14178 -0.00004 0.00044 -0.00286 -0.00242 3.13936 D1 0.00682 -0.00001 0.00016 -0.00060 -0.00044 0.00638 D2 3.11209 -0.00000 -0.00029 0.00011 -0.00018 3.11190 D3 -0.00375 0.00000 0.00014 0.00006 0.00021 -0.00355 D4 3.13260 0.00001 0.00012 0.00048 0.00061 3.13321 D5 -2.79663 0.00001 -0.00290 0.00097 -0.00193 -2.79855 D6 -0.71888 -0.00001 -0.00236 0.00023 -0.00213 -0.72101 D7 1.40533 -0.00002 -0.00281 0.00052 -0.00229 1.40305 D8 3.11945 -0.00000 0.00132 -0.00008 0.00124 3.12069 D9 -0.00120 -0.00003 0.00003 -0.00119 -0.00117 -0.00236 D10 -0.99035 -0.00002 0.00258 -0.00018 0.00240 -0.98796 D11 1.10030 0.00001 0.00311 -0.00041 0.00270 1.10301 D12 -3.12732 0.00000 0.00295 -0.00020 0.00275 -3.12456 D13 2.12528 0.00002 0.00418 0.00121 0.00539 2.13067 D14 -2.06725 0.00004 0.00472 0.00098 0.00570 -2.06155 D15 -0.01168 0.00004 0.00456 0.00119 0.00575 -0.00594 D16 -0.00354 0.00002 0.00012 0.00063 0.00075 -0.00279 D17 -3.13795 0.00001 -0.00021 0.00033 0.00012 -3.13783 D18 -3.12141 -0.00001 -0.00136 -0.00063 -0.00199 -3.12340 D19 0.02737 -0.00003 -0.00169 -0.00093 -0.00262 0.02475 D20 -0.00787 0.00001 -0.00042 0.00096 0.00054 -0.00733 D21 -3.11090 0.00001 0.00006 0.00020 0.00026 -3.11064 D22 0.00498 -0.00001 0.00055 -0.00093 -0.00038 0.00459 D23 -3.13346 -0.00001 0.00003 -0.00045 -0.00042 -3.13388 D24 0.00563 0.00003 -0.00017 0.00141 0.00125 0.00688 D25 -3.14021 0.00001 0.00010 0.00037 0.00047 -3.13973 D26 0.00648 0.00000 -0.00020 0.00022 0.00001 0.00650 D27 3.14055 0.00002 0.00014 0.00053 0.00068 3.14123 D28 -0.00770 -0.00002 0.00023 -0.00106 -0.00083 -0.00852 D29 3.13823 -0.00000 -0.00004 0.00001 -0.00003 3.13820 D30 -0.92664 -0.00002 -0.00110 -0.00002 -0.00112 -0.92776 D31 1.24954 -0.00001 -0.00077 -0.00003 -0.00080 1.24874 D32 -2.98634 -0.00002 -0.00072 -0.00042 -0.00114 -2.98748 D33 -2.99442 -0.00000 -0.00144 0.00084 -0.00061 -2.99503 D34 -0.81824 0.00001 -0.00111 0.00083 -0.00028 -0.81852 D35 1.22906 -0.00000 -0.00106 0.00044 -0.00062 1.22844 D36 1.16741 0.00000 -0.00120 0.00036 -0.00085 1.16657 D37 -2.93959 0.00001 -0.00087 0.00035 -0.00052 -2.94011 D38 -0.89229 -0.00000 -0.00082 -0.00004 -0.00086 -0.89315 D39 1.14654 0.00003 -0.00031 0.00048 0.00017 1.14671 D40 -0.93947 0.00002 -0.00071 0.00074 0.00003 -0.93944 D41 -3.03952 0.00001 -0.00078 0.00051 -0.00027 -3.03979 D42 -3.08956 0.00000 -0.00003 -0.00006 -0.00009 -3.08965 D43 1.10761 -0.00001 -0.00044 0.00020 -0.00023 1.10738 D44 -0.99243 -0.00002 -0.00051 -0.00003 -0.00053 -0.99297 D45 -0.97894 0.00002 -0.00006 0.00033 0.00028 -0.97866 D46 -3.06495 0.00001 -0.00046 0.00060 0.00014 -3.06481 D47 1.11818 0.00000 -0.00053 0.00036 -0.00017 1.11802 D48 -3.10377 0.00002 -0.00055 0.00088 0.00032 -3.10345 D49 0.04281 0.00001 -0.00063 0.00030 -0.00033 0.04248 D50 1.12228 0.00002 -0.00047 0.00060 0.00012 1.12241 D51 -2.01432 0.00001 -0.00054 0.00001 -0.00053 -2.01485 D52 -0.99382 0.00002 -0.00072 0.00060 -0.00012 -0.99394 D53 2.15276 0.00001 -0.00079 0.00002 -0.00077 2.15199 D54 1.12755 0.00000 0.00026 0.00064 0.00091 1.12846 D55 -0.97766 -0.00000 0.00031 0.00053 0.00084 -0.97683 D56 -3.06420 0.00001 0.00027 0.00068 0.00095 -3.06325 D57 -1.08259 -0.00000 -0.00023 0.00083 0.00060 -1.08199 D58 3.09538 -0.00001 -0.00019 0.00072 0.00053 3.09591 D59 1.00884 0.00000 -0.00023 0.00087 0.00064 1.00949 D60 -3.12191 0.00001 0.00021 0.00071 0.00092 -3.12098 D61 1.05606 -0.00000 0.00026 0.00060 0.00086 1.05692 D62 -1.03047 0.00001 0.00022 0.00075 0.00097 -1.02950 D63 1.96196 -0.00001 -0.00062 -0.00017 -0.00079 1.96116 D64 -1.22080 -0.00000 -0.00114 0.00063 -0.00050 -1.22130 D65 -2.13046 0.00000 -0.00036 -0.00009 -0.00045 -2.13092 D66 0.96997 0.00001 -0.00088 0.00071 -0.00016 0.96980 D67 -0.07521 0.00000 -0.00091 0.00030 -0.00061 -0.07582 D68 3.02522 0.00001 -0.00142 0.00110 -0.00032 3.02490 D69 -0.00102 0.00000 -0.00017 -0.00022 -0.00039 -0.00142 D70 3.14153 -0.00001 -0.00020 -0.00021 -0.00041 3.14112 D71 3.13580 0.00002 -0.00010 0.00033 0.00023 3.13603 D72 -0.00484 0.00001 -0.00014 0.00035 0.00022 -0.00462 D73 3.14131 0.00001 0.00012 0.00027 0.00039 -3.14148 D74 0.00728 0.00001 0.00025 0.00005 0.00030 0.00758 D75 0.00438 -0.00001 0.00006 -0.00028 -0.00022 0.00416 D76 -3.12965 -0.00001 0.00019 -0.00050 -0.00031 -3.12996 D77 -3.13875 -0.00001 0.00008 -0.00017 -0.00009 -3.13884 D78 0.00298 -0.00001 0.00000 -0.00009 -0.00009 0.00289 D79 0.00191 -0.00000 0.00011 -0.00019 -0.00008 0.00183 D80 -3.13955 0.00000 0.00003 -0.00011 -0.00008 -3.13963 D81 -0.00114 0.00000 0.00003 0.00006 0.00009 -0.00104 D82 -3.14134 0.00000 -0.00001 0.00003 0.00002 -3.14131 D83 3.13276 0.00000 -0.00009 0.00027 0.00018 3.13295 D84 -0.00743 0.00000 -0.00013 0.00025 0.00011 -0.00732 D85 0.00029 0.00000 -0.00041 0.00046 0.00004 0.00034 D86 -3.13550 -0.00000 -0.00039 -0.00001 -0.00040 -3.13590 D87 3.13846 0.00000 0.00015 -0.00007 0.00009 3.13854 D88 0.00267 -0.00001 0.00017 -0.00053 -0.00036 0.00231 D89 -3.05519 -0.00003 -0.00197 -0.00179 -0.00376 -3.05894 D90 0.08694 -0.00003 -0.00192 -0.00173 -0.00365 0.08329 D91 0.08997 -0.00002 -0.00256 -0.00124 -0.00380 0.08617 D92 -3.05108 -0.00002 -0.00251 -0.00118 -0.00369 -3.05478 D93 -3.14133 -0.00000 0.00013 -0.00008 0.00004 -3.14129 D94 0.00170 -0.00000 -0.00000 -0.00006 -0.00006 0.00164 D95 0.00013 -0.00000 0.00020 -0.00016 0.00004 0.00017 D96 -3.14002 -0.00001 0.00007 -0.00014 -0.00007 -3.14009 D97 3.14098 0.00000 -0.00020 0.00015 -0.00005 3.14093 D98 -0.00207 0.00000 -0.00006 0.00012 0.00006 -0.00201 D99 -0.00199 0.00000 -0.00016 0.00017 0.00002 -0.00197 D100 3.13815 0.00000 -0.00003 0.00015 0.00013 3.13828 D101 -3.13701 -0.00000 -0.00011 -0.00010 -0.00021 -3.13722 D102 0.01096 -0.00001 -0.00024 -0.00025 -0.00049 0.01047 D103 0.00405 -0.00000 -0.00016 -0.00016 -0.00032 0.00373 D104 -3.13116 -0.00001 -0.00029 -0.00031 -0.00060 -3.13176 D105 3.13800 0.00000 0.00009 0.00008 0.00018 3.13817 D106 -0.00161 0.00000 0.00007 0.00004 0.00012 -0.00149 D107 -0.00308 0.00000 0.00014 0.00014 0.00028 -0.00280 D108 3.14051 0.00000 0.00012 0.00010 0.00022 3.14073 D109 -0.00231 0.00000 0.00007 0.00005 0.00012 -0.00219 D110 -3.14073 -0.00000 -0.00002 0.00001 -0.00001 -3.14074 D111 3.13301 0.00001 0.00020 0.00019 0.00039 3.13340 D112 -0.00541 0.00000 0.00011 0.00016 0.00027 -0.00515 D113 0.00038 -0.00000 -0.00004 -0.00000 -0.00004 0.00034 D114 -3.14004 -0.00000 -0.00006 -0.00003 -0.00008 -3.14012 D115 3.13995 0.00000 -0.00002 0.00004 0.00002 3.13997 D116 -0.00046 -0.00000 -0.00004 0.00001 -0.00002 -0.00048 D117 -0.00047 0.00000 0.00003 0.00009 0.00013 -0.00034 D118 -3.14097 0.00000 -0.00002 0.00006 0.00004 -3.14093 D119 3.13796 0.00000 0.00012 0.00013 0.00025 3.13821 D120 -0.00254 0.00000 0.00007 0.00010 0.00017 -0.00238 D121 0.00143 -0.00000 -0.00005 -0.00012 -0.00016 0.00126 D122 -3.14126 -0.00000 0.00000 -0.00008 -0.00008 -3.14134 D123 -3.14134 -0.00000 -0.00003 -0.00009 -0.00012 -3.14146 D124 -0.00084 -0.00000 0.00002 -0.00006 -0.00004 -0.00088 Item Value Threshold Converged? Maximum Force 0.000157 0.000002 NO RMS Force 0.000030 0.000001 NO Maximum Displacement 0.016201 0.000006 NO RMS Displacement 0.002848 0.000004 NO Predicted change in Energy=-8.742635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764419 -1.772903 2.577541 2 9 0 -3.577501 -1.136393 1.745662 3 9 0 -7.049247 -1.131665 -1.418054 4 8 0 -0.881888 0.269399 -1.280491 5 7 0 -2.120733 2.066373 0.704790 6 7 0 1.551333 -1.021345 0.243553 7 7 0 -1.796186 2.768658 -0.417280 8 7 0 -3.447372 3.819199 0.717719 9 7 0 8.664316 1.005763 -1.656421 10 6 0 -1.573457 -0.218958 -0.145411 11 6 0 -0.893297 -1.575868 0.264534 12 6 0 -1.442719 0.812053 1.011842 13 6 0 -3.058248 -0.468853 -0.480389 14 6 0 -0.817755 -2.550584 -0.925249 15 6 0 0.479717 -1.400184 0.874664 16 6 0 -3.987316 -0.910812 0.467047 17 6 0 -3.547377 -0.263956 -1.776614 18 6 0 2.666068 -0.991412 1.065002 19 6 0 -5.326821 -1.141072 0.186694 20 6 0 -4.884356 -0.481068 -2.110329 21 6 0 -3.105484 2.709112 1.361651 22 6 0 2.426662 -1.367784 2.365544 23 6 0 -5.751685 -0.916210 -1.117058 24 6 0 3.960826 -0.571584 0.498665 25 6 0 -2.623419 3.804804 -0.362969 26 6 0 5.147429 -0.613667 1.254021 27 6 0 4.024902 -0.114307 -0.830068 28 6 0 6.356810 -0.209809 0.706658 29 6 0 5.229600 0.291390 -1.388941 30 6 0 6.407017 0.247279 -0.622777 31 6 0 7.652391 0.664270 -1.192344 32 1 0 -1.532923 -2.015285 1.034315 33 1 0 -0.384184 1.026249 1.171938 34 1 0 -1.874487 0.427470 1.934720 35 1 0 -0.168534 -2.151290 -1.705420 36 1 0 -1.810707 -2.723065 -1.347317 37 1 0 -0.414768 -3.511334 -0.593964 38 1 0 -1.071391 1.226724 -1.350437 39 1 0 -2.850555 0.067805 -2.536485 40 1 0 -6.007104 -1.481789 0.957412 41 1 0 -5.250253 -0.318970 -3.117546 42 1 0 -3.528725 2.343505 2.286412 43 1 0 3.116117 -1.424679 3.194742 44 1 0 -2.624053 4.570876 -1.125953 45 1 0 5.132708 -0.969789 2.278163 46 1 0 3.114892 -0.080494 -1.416557 47 1 0 7.263804 -0.248173 1.299758 48 1 0 5.265132 0.643184 -2.414197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466479 0.000000 3 F 8.799394 4.697035 0.000000 4 O 4.665376 4.289544 6.325996 0.000000 5 N 5.154740 3.669237 6.246932 2.950457 0.000000 6 N 2.575185 5.345513 8.760313 3.147903 4.819835 7 N 6.012606 4.806332 6.618815 2.797744 1.362929 8 N 7.243599 5.062756 6.484295 4.814108 2.198303 9 N 9.383805 12.885072 15.860059 9.581939 11.091325 10 C 3.910867 2.904142 5.695343 1.416039 2.499018 11 C 2.852516 3.097068 6.397198 2.406708 3.868636 12 C 3.742309 2.981984 6.412144 2.421528 1.458527 13 C 5.065991 2.381288 4.152903 2.433460 2.951433 14 C 3.921429 4.092664 6.409967 2.842994 5.066663 15 C 1.766286 4.158034 7.874894 3.047321 4.336845 16 C 5.270330 1.361503 3.602471 3.753728 3.521972 17 C 6.310877 3.628840 3.625545 2.763230 3.690950 18 C 2.552405 6.282234 10.028588 4.436098 5.691508 19 C 6.574083 2.343186 2.354157 4.888711 4.564551 20 C 7.453431 4.123832 2.364164 4.155910 4.695952 21 C 6.045081 3.893350 6.166976 4.228179 1.346965 22 C 1.723982 6.040510 10.206087 5.188490 5.935515 23 C 7.539470 3.601489 1.349328 5.014709 5.039717 24 C 3.997739 7.661618 11.189692 5.227286 6.632245 25 C 7.157854 5.456376 6.713411 4.046464 2.101177 26 C 4.722956 8.754390 12.496688 6.599713 7.765980 27 C 4.999349 8.091698 11.136315 4.942337 6.699252 28 C 6.100681 10.031382 13.604653 7.521778 8.777799 29 C 6.319187 9.456708 12.361069 6.112489 7.846124 30 C 6.794269 10.354451 13.550092 7.318552 8.820094 31 C 8.221679 11.746691 14.812647 8.543864 10.053804 32 H 2.778143 2.336400 6.101207 3.316919 4.136912 33 H 3.336205 3.899161 7.469117 2.614371 2.077423 34 H 3.495524 2.319842 6.360042 3.368652 2.063824 35 H 4.399697 4.955910 6.961784 2.559135 5.235349 36 H 4.789425 3.899437 5.475387 3.134009 5.219768 37 H 3.804086 4.595332 7.096356 3.870848 5.975608 38 H 5.272283 4.631494 6.426611 0.978404 2.455623 39 H 6.527596 4.507253 4.507620 2.343888 3.877212 40 H 6.968722 2.577520 2.617534 5.860266 5.268506 41 H 8.409769 5.207405 2.604827 4.775308 5.485801 42 H 5.954885 3.522000 6.180125 4.902087 2.135597 43 H 2.456152 6.854740 11.166843 6.235516 6.768449 44 H 8.089570 6.459733 7.224032 4.643461 3.142846 45 H 4.451580 8.728061 12.731388 7.097532 8.019114 46 H 4.933740 7.476809 10.218350 4.014372 6.043254 47 H 6.797024 10.886765 14.595564 8.560248 9.684041 48 H 7.142223 9.932949 12.481439 6.261857 8.142760 6 7 8 9 10 6 N 0.000000 7 N 5.099677 0.000000 8 N 6.974436 2.262360 0.000000 9 N 7.636334 10.680139 12.658789 0.000000 10 C 3.249527 3.008217 4.534674 10.420896 0.000000 11 C 2.506821 4.489430 5.986270 10.084783 1.572221 12 C 3.593879 2.448598 3.626026 10.455110 1.555413 13 C 4.698678 3.475379 4.469259 11.873334 1.542486 14 C 3.052417 5.432283 7.084375 10.153417 2.572103 15 C 1.300069 4.922205 6.533654 8.898462 2.579026 16 C 5.544259 4.372823 4.767325 12.970974 2.584664 17 C 5.536384 3.756488 4.785797 12.278113 2.561095 18 C 1.385030 6.020548 7.786959 6.882865 4.476087 19 C 6.879431 5.302467 5.330911 14.274379 3.879218 20 C 6.873919 4.792069 5.343696 13.637566 3.858972 21 C 6.070618 2.209616 1.328092 12.269407 3.632071 22 C 2.321436 6.533506 8.007771 7.792192 4.860621 23 C 7.429427 5.451047 5.576770 14.553556 4.346016 24 C 2.464351 6.718584 8.614427 5.408811 5.582783 25 C 6.410003 1.326975 1.359041 11.701308 4.164182 26 C 3.757546 7.902351 9.685480 4.843730 6.876373 27 C 2.844982 6.508990 8.585044 4.843715 5.641039 28 C 4.895474 8.752477 10.599765 3.519423 7.975916 29 C 4.232961 7.512833 9.600692 3.518401 6.934580 30 C 5.092897 8.584412 10.567144 2.595981 8.008322 31 C 6.490455 9.711066 11.696438 1.164464 9.326973 32 H 3.335544 5.006250 6.148703 10.970436 2.149462 33 H 2.966609 2.748700 4.170132 9.480263 2.168022 34 H 4.085994 3.319518 3.931779 11.148860 2.198961 35 H 2.834292 5.339892 7.229739 9.380225 2.853304 36 H 4.090236 5.569937 7.052962 11.123210 2.787727 37 H 3.281315 6.432560 8.040766 10.196212 3.519020 38 H 3.804379 1.942593 4.079642 9.743020 1.947858 39 H 5.318973 3.591285 5.001899 11.586480 2.725885 40 H 7.606022 6.139048 5.891533 15.108627 4.740063 41 H 7.619179 5.362411 5.923182 14.053648 4.728892 42 H 6.426700 3.239197 2.155247 12.884321 4.037704 43 H 3.364632 7.400102 8.758612 7.760370 5.882388 44 H 7.112126 2.106079 2.154530 11.849840 5.000772 45 H 4.119289 8.321717 9.949229 5.644114 7.170084 46 H 2.466958 5.764973 7.926289 5.659823 4.859588 47 H 5.860519 9.702212 11.472208 3.503254 8.954694 48 H 4.860719 7.639864 9.787936 3.501448 7.256512 11 12 13 14 15 11 C 0.000000 12 C 2.561739 0.000000 13 C 2.543109 2.545075 0.000000 14 C 1.539922 3.930678 3.090520 0.000000 15 C 1.512710 2.934038 3.901378 2.499308 0.000000 16 C 3.171162 3.120904 1.398617 3.830595 4.512209 17 C 3.596044 3.655525 1.400510 3.661191 4.953562 18 C 3.694782 4.487477 5.952234 4.304549 2.232365 19 C 4.455473 4.425134 2.458313 4.853331 5.852891 20 C 4.771490 4.823379 2.447759 4.714292 6.207112 21 C 4.945553 2.546760 3.673527 6.174789 5.475139 22 C 3.934421 4.642877 6.244329 4.770175 2.452420 23 C 5.093906 5.107474 2.803583 5.201119 6.559845 24 C 4.962451 5.601438 7.087772 5.364589 3.598065 25 C 5.686714 3.498674 4.297326 6.630802 6.184909 26 C 6.196393 6.746953 8.388223 6.639600 4.748689 27 C 5.246236 5.843429 7.100633 5.421792 4.138589 28 C 7.390917 7.872103 9.493130 7.721188 5.998787 29 C 6.611392 7.110183 8.372089 6.697935 5.526908 30 C 7.576660 8.037992 9.493386 7.753507 6.331615 31 C 8.953742 9.359558 10.793917 9.063664 7.744788 32 H 1.093056 2.828866 2.648092 2.153578 2.110582 33 H 2.802426 1.091791 3.480824 4.168922 2.592736 34 H 2.786686 1.089050 2.835036 4.262031 3.163276 35 H 2.176490 4.217638 3.561144 1.090684 2.764276 36 H 2.180771 4.265924 2.718344 1.092632 3.454454 37 H 2.170722 4.725143 4.032069 1.093247 2.722852 38 H 3.239501 2.426973 2.753101 3.809615 3.775931 39 H 3.791863 3.889284 2.135104 3.685691 4.988150 40 H 5.161391 5.108648 3.433520 5.622818 6.487863 41 H 5.656971 5.729605 3.432484 5.425247 7.066776 42 H 5.137602 2.884665 3.973146 6.451064 5.663555 43 H 4.968338 5.527297 7.248654 5.806664 3.511975 44 H 6.535398 4.482685 5.099426 7.349707 7.020642 45 H 6.382380 6.929269 8.657500 6.940373 4.879075 46 H 4.596497 5.240762 6.255789 4.669951 3.733017 47 H 8.329031 8.775564 10.476754 8.692718 6.894321 48 H 7.072909 7.534025 8.617128 7.029839 6.155660 16 17 18 19 20 16 C 0.000000 17 C 2.376128 0.000000 18 C 6.680686 6.871016 0.000000 19 C 1.387764 2.791117 8.042394 0.000000 20 C 2.762649 1.394998 8.206832 2.430575 0.000000 21 C 3.831683 4.345470 6.862411 4.597693 5.039473 22 C 6.704642 7.352893 1.374910 8.057002 8.618044 23 C 2.371163 2.391532 8.696299 1.389547 1.388595 24 C 7.955441 7.851410 1.474243 9.310319 9.222380 25 C 4.978572 4.405326 7.281584 5.663233 5.151098 26 C 9.173396 9.214482 2.517056 10.541691 10.581736 27 C 8.155524 7.632676 2.491392 9.462704 9.008244 28 C 10.370621 10.210901 3.789577 11.732215 11.591929 29 C 9.478477 8.803069 3.773475 10.769058 10.169032 30 C 10.515278 10.034075 4.286917 11.843383 11.412205 31 C 11.862431 11.253345 5.718419 13.176531 12.622382 32 H 2.750582 3.876402 4.322127 3.984517 4.845071 33 H 4.151101 4.512690 3.658747 5.486132 5.770341 34 H 2.899846 4.129240 4.835935 4.175467 5.123200 35 H 4.565249 3.870876 4.129833 5.586463 5.019220 36 H 3.363600 3.040976 5.372096 4.149573 3.880213 37 H 4.544399 4.664479 4.312044 5.509613 5.608841 38 H 4.046594 2.921345 4.972230 5.106654 4.246492 39 H 3.357249 1.083066 6.672764 3.874143 2.149237 40 H 2.155462 3.874051 8.687690 1.082996 3.416583 41 H 3.846374 2.168159 8.978531 3.405836 1.083809 42 H 3.756458 4.827772 7.140656 4.447948 5.398823 43 H 7.626477 8.394272 2.219472 8.967273 9.645816 44 H 5.868990 4.965026 7.982776 6.454018 5.621398 45 H 9.298304 9.606419 2.748916 10.667958 10.947113 46 H 7.394508 6.674513 2.681297 8.657815 8.039263 47 H 11.301336 11.240371 4.663335 12.671228 12.619854 48 H 9.814493 8.881989 4.640244 11.051591 10.216085 21 22 23 24 25 21 C 0.000000 22 C 6.945036 0.000000 23 C 5.127313 8.900438 0.000000 24 C 7.838396 2.544176 9.852015 0.000000 25 C 2.099344 7.726821 5.713377 7.952828 0.000000 26 C 8.897360 3.034263 11.158146 1.407252 9.084251 27 C 7.976072 3.786491 9.813616 1.406677 7.731609 28 C 9.923917 4.420280 12.265423 2.432053 9.894733 29 C 9.104107 4.970460 11.050830 2.432605 8.664099 30 C 10.024283 5.232754 12.224241 2.812831 9.709391 31 C 11.244383 6.640486 13.497143 4.244349 10.776971 32 H 4.989992 4.227261 4.861515 5.705477 6.083997 33 H 3.205229 3.880328 6.150018 4.678192 3.884647 34 H 2.655119 4.680644 5.113852 6.091900 4.152910 35 H 6.454154 4.890978 5.748319 4.940149 6.580554 36 H 6.206731 5.794602 4.341550 6.430172 6.651505 37 H 7.053959 4.628953 5.957431 5.383474 7.645743 38 H 3.700058 5.725064 5.152842 5.654759 3.167078 39 H 4.715608 7.344373 3.376332 7.484375 4.329079 40 H 5.113361 8.551271 2.165305 10.019908 6.414110 41 H 5.816573 9.492065 2.147110 9.898726 5.611904 42 H 1.080734 7.017589 5.210652 8.233296 3.158196 43 H 7.691344 1.079887 9.873605 2.951294 8.540907 44 H 3.144219 8.542128 6.315874 8.511458 1.081207 45 H 9.068744 2.736553 11.401772 2.167600 9.483134 46 H 7.361618 4.054018 8.910910 2.150546 7.009551 47 H 10.782926 5.078127 13.254819 3.414089 10.814271 48 H 9.412348 5.911584 11.201988 3.414914 8.742574 26 27 28 29 30 26 C 0.000000 27 C 2.419267 0.000000 28 C 1.387556 2.794359 0.000000 29 C 2.794839 1.388606 2.431735 0.000000 30 C 2.418710 2.418303 1.406715 1.405441 0.000000 31 C 3.727286 3.727748 2.459421 2.459188 1.431518 32 H 6.829341 6.162715 8.100308 7.544841 8.420677 33 H 5.770165 4.974830 6.869158 6.213911 7.067405 34 H 7.131242 6.537611 8.346767 7.844316 8.669289 35 H 6.275510 4.743463 7.222713 5.933523 7.082593 36 H 7.722187 6.413072 8.788834 7.658629 8.768061 37 H 6.538314 5.595194 7.644995 6.852123 7.788758 38 H 6.988845 5.295408 7.840500 6.370151 7.577295 39 H 8.876941 7.086390 9.765788 8.164297 9.455005 40 H 11.192195 10.281354 12.431701 11.615208 12.633174 41 H 11.283139 9.555257 12.221308 10.638982 11.934675 42 H 9.224226 8.532911 10.331450 9.717389 10.562979 43 H 2.924101 4.329211 4.262460 5.331215 5.310266 44 H 9.640523 8.139231 10.337762 8.947795 10.025313 45 H 1.084393 3.408840 2.132048 3.879126 3.394197 46 H 3.398156 1.083158 3.877473 2.147336 3.402295 47 H 2.148190 3.878732 1.084378 3.414413 2.162336 48 H 3.879349 2.149751 3.414541 1.084514 2.160979 31 32 33 34 35 31 C 0.000000 32 H 9.823849 0.000000 33 H 8.384951 3.254147 0.000000 34 H 10.029756 2.625727 1.778026 0.000000 35 H 8.328115 3.063691 4.292138 4.776075 0.000000 36 H 10.052277 2.500057 4.736979 4.549912 1.775358 37 H 9.103449 2.477847 4.869189 4.902978 1.773609 38 H 8.743325 4.051008 2.621987 3.475057 3.514561 39 H 10.605393 4.338897 4.555656 4.590614 3.578867 40 H 13.993171 4.506532 6.160642 4.656063 6.451962 41 H 13.082485 5.825287 6.624795 6.121957 5.583491 42 H 11.829579 4.954798 3.586831 2.555657 6.886856 43 H 6.647407 5.160411 4.727673 5.470305 5.943777 44 H 10.994148 7.016754 4.781390 5.205514 7.180033 45 H 4.589485 6.860820 5.970260 7.153395 6.735580 46 H 4.603678 5.599318 4.490960 6.031831 3.892624 47 H 2.682186 8.976388 7.754496 9.185207 8.239696 48 H 2.681861 8.072994 6.702378 8.362641 6.151111 36 37 38 39 40 36 H 0.000000 37 H 1.771315 0.000000 38 H 4.018386 4.842788 0.000000 39 H 3.206924 4.745175 2.432124 0.000000 40 H 4.945937 6.148174 6.084691 4.957052 0.000000 41 H 4.554543 6.319935 4.793196 2.499156 4.304678 42 H 6.467279 7.229968 4.529057 5.375785 4.747786 43 H 6.825665 5.583509 6.724866 8.406881 9.393725 44 H 7.342487 8.395598 3.693847 4.724251 7.240179 45 H 8.026773 6.744112 7.515468 9.380294 11.229512 46 H 5.590125 4.990573 4.386132 6.071473 9.529437 47 H 9.771327 8.555399 8.869855 10.822054 13.332517 48 H 7.908057 7.268736 6.451638 8.136976 11.956026 41 42 43 44 45 41 H 0.000000 42 H 6.265396 0.000000 43 H 10.538678 7.692737 0.000000 44 H 5.896945 4.174188 9.357598 0.000000 45 H 11.719348 9.273532 2.261345 10.121972 0.000000 46 H 8.539666 7.982819 4.803220 7.392915 4.302718 47 H 13.270991 11.143113 4.709399 11.263970 2.453483 48 H 10.582711 10.115272 6.352521 8.906491 4.963614 46 47 48 46 H 0.000000 47 H 4.961850 0.000000 48 H 2.478412 4.310762 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690882 0.0621210 0.0589241 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.4399737901 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000019 -0.000039 -0.000138 Rot= 1.000000 -0.000070 0.000001 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1680. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1639 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1680. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1639 728. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -1795.44360268 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009980 -0.000043443 0.000074174 2 9 0.000004783 0.000008581 0.000020462 3 9 0.000051938 0.000006035 0.000007894 4 8 -0.000007013 -0.000107098 0.000014994 5 7 0.000042078 -0.000073826 -0.000065632 6 7 -0.000022444 -0.000011149 -0.000022943 7 7 -0.000080185 -0.000043644 0.000038273 8 7 -0.000090716 0.000014432 0.000001288 9 7 0.000082665 -0.000057907 0.000011062 10 6 0.000072731 0.000065512 -0.000101003 11 6 -0.000005340 -0.000042731 0.000043938 12 6 0.000011939 0.000015960 0.000059348 13 6 -0.000007452 -0.000033075 0.000086304 14 6 0.000004146 0.000013421 0.000000418 15 6 0.000015131 0.000053294 -0.000085662 16 6 -0.000013569 0.000015376 -0.000063177 17 6 -0.000029776 -0.000003986 -0.000028539 18 6 0.000006823 0.000000987 0.000006935 19 6 0.000046329 -0.000003261 0.000033006 20 6 0.000052157 0.000017135 -0.000002345 21 6 0.000013860 0.000103541 -0.000026368 22 6 -0.000013924 0.000003044 -0.000022626 23 6 -0.000099047 -0.000006827 -0.000018531 24 6 -0.000010254 0.000002524 0.000007135 25 6 0.000047719 0.000036829 0.000094291 26 6 -0.000010128 -0.000002695 0.000035275 27 6 0.000015097 -0.000002097 -0.000021891 28 6 0.000031556 -0.000011099 0.000007949 29 6 -0.000011601 0.000003792 -0.000035616 30 6 0.000051025 -0.000058528 0.000041803 31 6 -0.000147557 0.000127881 -0.000037917 32 1 0.000000849 0.000018656 -0.000023311 33 1 -0.000001788 -0.000019393 0.000013832 34 1 -0.000000181 -0.000006146 0.000002034 35 1 0.000005394 0.000004583 -0.000015745 36 1 0.000002519 0.000007128 0.000004423 37 1 -0.000002477 0.000007020 -0.000000056 38 1 0.000005849 0.000022229 -0.000003783 39 1 -0.000003886 -0.000004214 -0.000001582 40 1 -0.000004809 -0.000001960 -0.000002959 41 1 -0.000006928 0.000002931 -0.000003061 42 1 0.000006714 -0.000011076 -0.000016696 43 1 -0.000012130 -0.000014794 -0.000002678 44 1 -0.000003107 -0.000007764 0.000013663 45 1 0.000007037 0.000015502 -0.000019058 46 1 0.000001941 0.000003360 0.000004861 47 1 -0.000005469 -0.000003212 -0.000005517 48 1 -0.000000476 0.000000175 0.000003334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147557 RMS 0.000038607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134410 RMS 0.000025142 Search for a local minimum. Step number 8 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.37D-07 DEPred=-8.74D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 1.52D-02 DXMaxT set to 3.74D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00207 0.00246 0.00351 0.00624 0.00709 Eigenvalues --- 0.00939 0.01061 0.01169 0.01458 0.01482 Eigenvalues --- 0.01581 0.01649 0.01698 0.01735 0.01899 Eigenvalues --- 0.02011 0.02018 0.02083 0.02090 0.02102 Eigenvalues --- 0.02117 0.02128 0.02130 0.02137 0.02163 Eigenvalues --- 0.02168 0.02189 0.02195 0.02214 0.02227 Eigenvalues --- 0.02239 0.02253 0.02336 0.02436 0.02446 Eigenvalues --- 0.02710 0.02917 0.03733 0.04045 0.04775 Eigenvalues --- 0.04912 0.05242 0.05507 0.05616 0.05670 Eigenvalues --- 0.05803 0.06666 0.07921 0.09360 0.12859 Eigenvalues --- 0.14716 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16011 0.16028 0.16059 0.16129 0.17055 Eigenvalues --- 0.17350 0.18806 0.19008 0.21892 0.22273 Eigenvalues --- 0.22565 0.23026 0.23219 0.23597 0.24062 Eigenvalues --- 0.24086 0.24586 0.24785 0.24864 0.24955 Eigenvalues --- 0.25000 0.25003 0.25022 0.25087 0.25547 Eigenvalues --- 0.26334 0.26764 0.27557 0.28472 0.29320 Eigenvalues --- 0.30817 0.31752 0.32412 0.33300 0.34419 Eigenvalues --- 0.34520 0.34606 0.34651 0.34846 0.35084 Eigenvalues --- 0.35229 0.35425 0.35430 0.35448 0.35539 Eigenvalues --- 0.35576 0.35618 0.35647 0.35876 0.36017 Eigenvalues --- 0.36279 0.39018 0.40638 0.41117 0.41772 Eigenvalues --- 0.42394 0.42864 0.43322 0.44752 0.45065 Eigenvalues --- 0.46057 0.46108 0.46491 0.46797 0.46953 Eigenvalues --- 0.47132 0.47518 0.47789 0.48365 0.50942 Eigenvalues --- 0.51861 0.52171 0.53737 0.54840 0.59797 Eigenvalues --- 0.61600 0.64587 1.25514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.95285902D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93101 0.74501 -0.42774 -0.24271 -0.03854 RFO-DIIS coefs: 0.04780 -0.01724 0.00241 Iteration 1 RMS(Cart)= 0.00195376 RMS(Int)= 0.00000154 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33780 0.00006 -0.00034 0.00027 -0.00007 3.33773 R2 3.25785 -0.00001 0.00009 -0.00004 0.00005 3.25791 R3 2.57287 0.00002 -0.00005 0.00006 0.00001 2.57288 R4 2.54986 -0.00005 0.00006 -0.00012 -0.00006 2.54980 R5 2.67593 -0.00004 0.00019 -0.00020 -0.00001 2.67591 R6 1.84892 0.00002 0.00007 -0.00003 0.00004 1.84896 R7 2.57556 -0.00007 0.00030 -0.00033 -0.00003 2.57554 R8 2.75622 0.00005 0.00021 -0.00015 0.00006 2.75628 R9 2.54539 0.00007 -0.00022 0.00025 0.00003 2.54542 R10 2.45677 -0.00002 0.00004 -0.00004 0.00000 2.45678 R11 2.61733 0.00001 -0.00006 0.00002 -0.00004 2.61729 R12 2.50762 0.00003 -0.00003 0.00005 0.00001 2.50763 R13 2.50973 -0.00002 0.00019 -0.00024 -0.00004 2.50969 R14 2.56822 -0.00002 -0.00009 0.00004 -0.00004 2.56817 R15 2.20052 0.00005 -0.00005 0.00005 -0.00001 2.20051 R16 2.97107 -0.00002 0.00023 -0.00018 0.00005 2.97111 R17 2.93931 0.00007 -0.00001 0.00003 0.00002 2.93932 R18 2.91488 0.00000 -0.00025 0.00033 0.00008 2.91496 R19 2.91003 -0.00002 0.00003 0.00000 0.00003 2.91006 R20 2.85861 -0.00003 0.00018 -0.00015 0.00003 2.85864 R21 2.06558 -0.00002 0.00007 -0.00008 -0.00001 2.06556 R22 2.06319 -0.00000 -0.00001 0.00002 0.00001 2.06320 R23 2.05801 0.00000 0.00009 -0.00010 -0.00000 2.05800 R24 2.64300 -0.00004 0.00003 0.00002 0.00005 2.64305 R25 2.64658 0.00003 -0.00015 0.00013 -0.00003 2.64656 R26 2.06109 0.00001 -0.00008 0.00006 -0.00002 2.06108 R27 2.06477 -0.00001 0.00004 -0.00005 -0.00001 2.06477 R28 2.06594 -0.00001 0.00002 -0.00003 -0.00001 2.06593 R29 2.62249 -0.00002 0.00000 -0.00005 -0.00005 2.62244 R30 2.63616 -0.00002 0.00008 -0.00007 0.00001 2.63618 R31 2.04670 -0.00000 0.00003 -0.00002 0.00000 2.04670 R32 2.59820 0.00000 -0.00000 0.00001 0.00001 2.59821 R33 2.78592 0.00000 0.00002 0.00003 0.00006 2.78597 R34 2.62586 0.00003 0.00001 0.00005 0.00006 2.62592 R35 2.04656 0.00000 -0.00001 0.00001 0.00001 2.04657 R36 2.62406 0.00002 -0.00007 0.00004 -0.00002 2.62404 R37 2.04810 0.00001 -0.00002 0.00003 0.00001 2.04811 R38 2.04229 -0.00002 0.00008 -0.00008 0.00000 2.04229 R39 2.04069 -0.00001 0.00001 -0.00001 -0.00000 2.04069 R40 2.65932 0.00002 -0.00006 0.00006 0.00000 2.65932 R41 2.65823 0.00002 -0.00004 0.00011 0.00006 2.65830 R42 2.04319 -0.00001 0.00008 -0.00009 -0.00000 2.04318 R43 2.62210 0.00001 -0.00004 0.00000 -0.00004 2.62206 R44 2.04921 -0.00002 0.00008 -0.00007 0.00001 2.04921 R45 2.62409 -0.00001 0.00003 -0.00007 -0.00003 2.62405 R46 2.04687 -0.00000 0.00001 -0.00004 -0.00003 2.04685 R47 2.65831 0.00001 -0.00003 0.00007 0.00004 2.65834 R48 2.04918 -0.00001 0.00002 -0.00001 0.00001 2.04919 R49 2.65590 0.00001 -0.00006 0.00005 -0.00001 2.65589 R50 2.04944 -0.00000 0.00002 0.00000 0.00002 2.04946 R51 2.70518 -0.00003 0.00008 -0.00010 -0.00002 2.70516 A1 1.55807 -0.00003 0.00020 -0.00019 0.00001 1.55808 A2 1.87565 0.00002 0.00019 -0.00030 -0.00011 1.87554 A3 2.10105 0.00009 0.00044 -0.00021 0.00023 2.10128 A4 1.90677 -0.00007 -0.00021 0.00019 -0.00003 1.90675 A5 2.27517 -0.00002 -0.00020 0.00003 -0.00017 2.27500 A6 1.96254 -0.00002 0.00015 -0.00012 0.00003 1.96257 A7 1.79282 0.00002 0.00067 -0.00065 0.00002 1.79284 A8 1.79325 -0.00007 0.00080 -0.00077 0.00003 1.79328 A9 1.87064 -0.00005 0.00026 -0.00033 -0.00007 1.87057 A10 1.90365 0.00008 0.00020 -0.00010 0.00010 1.90375 A11 1.93041 0.00000 -0.00017 0.00026 0.00009 1.93050 A12 1.91954 -0.00002 0.00039 -0.00039 -0.00000 1.91954 A13 1.91053 0.00002 -0.00020 0.00013 -0.00007 1.91046 A14 1.92823 -0.00004 -0.00045 0.00040 -0.00005 1.92818 A15 1.94555 -0.00001 -0.00007 0.00003 -0.00003 1.94552 A16 1.97969 -0.00000 0.00045 -0.00042 0.00002 1.97971 A17 1.85191 -0.00000 0.00009 -0.00010 -0.00001 1.85191 A18 1.91837 -0.00000 0.00008 -0.00006 0.00001 1.91838 A19 1.89480 0.00001 -0.00028 0.00033 0.00005 1.89485 A20 1.86897 0.00001 -0.00032 0.00028 -0.00004 1.86893 A21 1.95448 0.00010 0.00028 -0.00019 0.00009 1.95457 A22 1.88899 -0.00000 0.00005 0.00009 0.00014 1.88913 A23 1.87318 -0.00005 -0.00028 0.00008 -0.00019 1.87298 A24 1.89720 -0.00003 0.00014 -0.00005 0.00010 1.89729 A25 1.94238 -0.00003 -0.00028 0.00013 -0.00015 1.94223 A26 1.90647 0.00001 0.00009 -0.00007 0.00002 1.90649 A27 2.14541 0.00001 -0.00037 0.00031 -0.00006 2.14535 A28 2.11003 -0.00000 0.00020 -0.00015 0.00005 2.11009 A29 2.02773 -0.00001 0.00017 -0.00016 0.00001 2.02774 A30 1.92851 0.00001 -0.00019 0.00016 -0.00004 1.92848 A31 1.93242 -0.00001 0.00005 -0.00007 -0.00002 1.93240 A32 1.91793 -0.00001 0.00010 -0.00011 -0.00001 1.91793 A33 1.89908 0.00000 0.00001 0.00001 0.00002 1.89910 A34 1.89554 0.00000 0.00003 0.00001 0.00004 1.89559 A35 1.88948 0.00001 0.00001 -0.00001 0.00000 1.88948 A36 1.97866 0.00002 -0.00016 0.00016 -0.00001 1.97865 A37 2.10674 -0.00002 0.00016 -0.00008 0.00008 2.10682 A38 2.19716 0.00000 -0.00002 -0.00006 -0.00008 2.19708 A39 2.08125 -0.00001 -0.00010 0.00010 0.00001 2.08126 A40 2.04066 -0.00001 0.00021 -0.00020 0.00001 2.04067 A41 2.16127 0.00002 -0.00011 0.00010 -0.00001 2.16126 A42 2.13337 0.00000 -0.00009 0.00009 -0.00000 2.13337 A43 2.05948 0.00000 -0.00000 -0.00003 -0.00004 2.05944 A44 2.09031 -0.00001 0.00009 -0.00005 0.00004 2.09035 A45 1.99869 0.00000 0.00000 -0.00001 -0.00001 1.99868 A46 2.07736 -0.00001 -0.00001 0.00003 0.00002 2.07738 A47 2.20714 0.00001 0.00001 -0.00002 -0.00001 2.20712 A48 2.04634 0.00000 -0.00002 0.00003 0.00001 2.04635 A49 2.11150 0.00000 0.00001 0.00003 0.00005 2.11154 A50 2.12535 -0.00001 0.00001 -0.00006 -0.00006 2.12529 A51 2.06722 0.00000 -0.00002 0.00002 0.00000 2.06723 A52 2.12070 0.00000 -0.00001 0.00004 0.00002 2.12072 A53 2.09527 -0.00001 0.00003 -0.00006 -0.00003 2.09524 A54 1.92901 0.00008 -0.00034 0.00034 0.00000 1.92902 A55 2.14381 -0.00005 0.00013 -0.00015 -0.00002 2.14379 A56 2.21034 -0.00003 0.00020 -0.00019 0.00002 2.21036 A57 1.92680 0.00002 -0.00019 0.00017 -0.00002 1.92678 A58 2.10457 -0.00003 0.00015 -0.00014 0.00001 2.10458 A59 2.25180 0.00000 0.00004 -0.00002 0.00002 2.25182 A60 2.06859 0.00001 -0.00008 0.00006 -0.00001 2.06857 A61 2.08417 0.00001 0.00000 0.00002 0.00002 2.08419 A62 2.13043 -0.00002 0.00008 -0.00008 -0.00001 2.13042 A63 2.12449 0.00001 0.00002 -0.00005 -0.00002 2.12447 A64 2.08915 -0.00002 0.00000 -0.00000 0.00000 2.08915 A65 2.06955 0.00000 -0.00003 0.00005 0.00002 2.06957 A66 2.00288 0.00004 -0.00092 0.00090 -0.00002 2.00286 A67 2.12319 -0.00002 0.00046 -0.00047 -0.00002 2.12318 A68 2.15710 -0.00002 0.00047 -0.00043 0.00004 2.15714 A69 2.11120 -0.00001 0.00001 -0.00002 -0.00002 2.11119 A70 2.10054 0.00001 -0.00002 0.00006 0.00004 2.10058 A71 2.07143 -0.00001 0.00002 -0.00004 -0.00002 2.07141 A72 2.11141 0.00001 -0.00003 0.00001 -0.00002 2.11139 A73 2.07526 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-3.13973 0.00000 -0.00001 0.00021 0.00019 -3.13954 D26 0.00650 -0.00002 -0.00005 -0.00036 -0.00041 0.00609 D27 3.14123 -0.00001 0.00004 0.00004 0.00008 3.14131 D28 -0.00852 0.00004 0.00041 0.00004 0.00044 -0.00808 D29 3.13820 -0.00000 -0.00017 0.00012 -0.00005 3.13815 D30 -0.92776 0.00002 -0.00023 0.00004 -0.00019 -0.92795 D31 1.24874 0.00002 0.00017 -0.00035 -0.00018 1.24856 D32 -2.98748 0.00002 0.00009 -0.00031 -0.00022 -2.98770 D33 -2.99503 -0.00003 -0.00083 0.00056 -0.00027 -2.99530 D34 -0.81852 -0.00004 -0.00043 0.00018 -0.00026 -0.81878 D35 1.22844 -0.00003 -0.00051 0.00021 -0.00030 1.22814 D36 1.16657 0.00001 -0.00039 0.00023 -0.00016 1.16641 D37 -2.94011 0.00000 0.00001 -0.00016 -0.00015 -2.94026 D38 -0.89315 0.00001 -0.00008 -0.00012 -0.00019 -0.89335 D39 1.14671 0.00005 -0.00003 0.00055 0.00052 1.14723 D40 -0.93944 0.00001 -0.00035 0.00059 0.00023 -0.93921 D41 -3.03979 0.00003 -0.00038 0.00062 0.00024 -3.03956 D42 -3.08965 0.00003 0.00062 -0.00013 0.00050 -3.08915 D43 1.10738 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0.00028 1.05720 D62 -1.02950 -0.00000 0.00042 -0.00013 0.00029 -1.02921 D63 1.96116 0.00001 -0.00025 0.00001 -0.00024 1.96092 D64 -1.22130 0.00000 -0.00102 0.00069 -0.00033 -1.22163 D65 -2.13092 -0.00000 0.00006 -0.00032 -0.00026 -2.13118 D66 0.96980 -0.00001 -0.00071 0.00036 -0.00035 0.96946 D67 -0.07582 0.00001 -0.00042 0.00020 -0.00022 -0.07604 D68 3.02490 0.00000 -0.00119 0.00088 -0.00031 3.02459 D69 -0.00142 0.00001 0.00002 -0.00011 -0.00009 -0.00151 D70 3.14112 -0.00000 -0.00020 0.00011 -0.00009 3.14103 D71 3.13603 0.00001 0.00032 -0.00034 -0.00001 3.13602 D72 -0.00462 0.00000 0.00011 -0.00011 -0.00001 -0.00463 D73 -3.14148 0.00000 0.00007 0.00001 0.00008 -3.14140 D74 0.00758 0.00000 0.00016 -0.00008 0.00009 0.00767 D75 0.00416 -0.00000 -0.00023 0.00023 0.00000 0.00417 D76 -3.12996 0.00000 -0.00014 0.00014 0.00001 -3.12995 D77 -3.13884 -0.00001 -0.00015 0.00015 0.00000 -3.13884 D78 0.00289 -0.00001 -0.00016 0.00015 -0.00001 0.00287 D79 0.00183 -0.00000 0.00007 -0.00007 -0.00000 0.00183 D80 -3.13963 0.00000 0.00006 -0.00007 -0.00002 -3.13964 D81 -0.00104 0.00000 0.00017 -0.00017 0.00001 -0.00104 D82 -3.14131 0.00000 0.00003 -0.00003 -0.00001 -3.14132 D83 3.13295 -0.00000 0.00008 -0.00008 0.00001 3.13295 D84 -0.00732 -0.00000 -0.00007 0.00006 -0.00001 -0.00733 D85 0.00034 0.00000 -0.00054 0.00062 0.00009 0.00042 D86 -3.13590 -0.00001 -0.00055 0.00023 -0.00032 -3.13622 D87 3.13854 0.00001 0.00012 0.00008 0.00019 3.13873 D88 0.00231 -0.00001 0.00010 -0.00032 -0.00022 0.00209 D89 -3.05894 -0.00002 -0.00132 -0.00109 -0.00241 -3.06135 D90 0.08329 -0.00002 -0.00119 -0.00123 -0.00242 0.08088 D91 0.08617 -0.00002 -0.00200 -0.00051 -0.00252 0.08365 D92 -3.05478 -0.00002 -0.00187 -0.00066 -0.00252 -3.05730 D93 -3.14129 -0.00000 0.00019 -0.00020 -0.00001 -3.14130 D94 0.00164 -0.00000 -0.00013 0.00014 0.00001 0.00165 D95 0.00017 -0.00000 0.00020 -0.00020 0.00000 0.00017 D96 -3.14009 -0.00000 -0.00012 0.00015 0.00003 -3.14006 D97 3.14093 0.00000 -0.00031 0.00032 0.00001 3.14094 D98 -0.00201 0.00000 0.00001 -0.00003 -0.00002 -0.00203 D99 -0.00197 0.00000 -0.00016 0.00018 0.00002 -0.00195 D100 3.13828 -0.00000 0.00016 -0.00016 -0.00000 3.13827 D101 -3.13722 -0.00000 -0.00002 -0.00014 -0.00017 -3.13739 D102 0.01047 -0.00001 -0.00012 -0.00021 -0.00033 0.01014 D103 0.00373 -0.00000 -0.00016 -0.00000 -0.00016 0.00357 D104 -3.13176 -0.00000 -0.00025 -0.00007 -0.00032 -3.13208 D105 3.13817 0.00000 0.00001 0.00013 0.00013 3.13830 D106 -0.00149 0.00000 0.00000 0.00010 0.00010 -0.00139 D107 -0.00280 0.00000 0.00014 -0.00001 0.00012 -0.00267 D108 3.14073 0.00000 0.00013 -0.00004 0.00009 3.14082 D109 -0.00219 0.00000 0.00008 0.00004 0.00012 -0.00207 D110 -3.14074 -0.00000 -0.00001 -0.00000 -0.00002 -3.14075 D111 3.13340 0.00001 0.00017 0.00011 0.00028 3.13368 D112 -0.00515 0.00000 0.00008 0.00007 0.00015 -0.00500 D113 0.00034 -0.00000 -0.00004 -0.00001 -0.00005 0.00029 D114 -3.14012 0.00000 -0.00003 -0.00001 -0.00003 -3.14015 D115 3.13997 -0.00000 -0.00004 0.00002 -0.00002 3.13996 D116 -0.00048 0.00000 -0.00002 0.00002 -0.00000 -0.00048 D117 -0.00034 -0.00000 0.00002 -0.00006 -0.00004 -0.00038 D118 -3.14093 -0.00001 -0.00007 -0.00004 -0.00011 -3.14104 D119 3.13821 -0.00000 0.00011 -0.00002 0.00009 3.13830 D120 -0.00238 -0.00000 0.00002 -0.00000 0.00002 -0.00235 D121 0.00126 0.00000 -0.00004 0.00004 0.00001 0.00127 D122 -3.14134 0.00001 0.00005 0.00002 0.00007 -3.14126 D123 -3.14146 0.00000 -0.00005 0.00004 -0.00001 -3.14147 D124 -0.00088 0.00000 0.00004 0.00002 0.00006 -0.00082 Item Value Threshold Converged? Maximum Force 0.000134 0.000002 NO RMS Force 0.000025 0.000001 NO Maximum Displacement 0.010837 0.000006 NO RMS Displacement 0.001953 0.000004 NO Predicted change in Energy=-7.743672D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764484 -1.772608 2.577268 2 9 0 -3.577887 -1.135510 1.745326 3 9 0 -7.048933 -1.131967 -1.419129 4 8 0 -0.881639 0.270016 -1.280367 5 7 0 -2.121867 2.066158 0.705560 6 7 0 1.551457 -1.021233 0.243279 7 7 0 -1.798839 2.768654 -0.416798 8 7 0 -3.447417 3.819778 0.721391 9 7 0 8.666362 1.002231 -1.655179 10 6 0 -1.573442 -0.218667 -0.145579 11 6 0 -0.893170 -1.575616 0.264148 12 6 0 -1.443197 0.812015 1.012035 13 6 0 -3.058165 -0.468785 -0.480894 14 6 0 -0.817501 -2.550072 -0.925862 15 6 0 0.479809 -1.399956 0.874407 16 6 0 -3.987440 -0.910402 0.466536 17 6 0 -3.547010 -0.264382 -1.777290 18 6 0 2.666161 -0.991161 1.064731 19 6 0 -5.326858 -1.140763 0.185985 20 6 0 -4.883925 -0.481627 -2.111209 21 6 0 -3.104976 2.709377 1.364438 22 6 0 2.426730 -1.367356 2.365323 23 6 0 -5.751462 -0.916382 -1.117967 24 6 0 3.960986 -0.571499 0.498342 25 6 0 -2.625201 3.805402 -0.360592 26 6 0 5.147060 -0.610783 1.254679 27 6 0 4.025629 -0.117260 -0.831440 28 6 0 6.356502 -0.207323 0.707205 29 6 0 5.230399 0.288042 -1.390401 30 6 0 6.407296 0.246663 -0.623291 31 6 0 7.652715 0.663361 -1.192951 32 1 0 -1.532781 -2.015213 1.033830 33 1 0 -0.384770 1.026558 1.172434 34 1 0 -1.875015 0.426861 1.934649 35 1 0 -0.168064 -2.150646 -1.705773 36 1 0 -1.810390 -2.722305 -1.348166 37 1 0 -0.414731 -3.510952 -0.594707 38 1 0 -1.072221 1.227119 -1.350720 39 1 0 -2.849995 0.067092 -2.537110 40 1 0 -6.007343 -1.481210 0.956649 41 1 0 -5.249635 -0.319913 -3.118562 42 1 0 -3.526949 2.343613 2.289717 43 1 0 3.116209 -1.424385 3.194491 44 1 0 -2.626743 4.571671 -1.123372 45 1 0 5.131874 -0.964240 2.279742 46 1 0 3.116004 -0.085543 -1.418618 47 1 0 7.263098 -0.243487 1.301061 48 1 0 5.266387 0.637449 -2.416469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467013 0.000000 3 F 8.799494 4.697015 0.000000 4 O 4.665124 4.289532 6.326162 0.000000 5 N 5.154652 3.667667 6.246462 2.950966 0.000000 6 N 2.575149 5.345968 8.760283 3.147822 4.820684 7 N 6.013162 4.804404 6.616872 2.798249 1.362915 8 N 7.242871 5.061655 6.486333 4.815710 2.198299 9 N 9.383656 12.886233 15.861305 9.583368 11.094634 10 C 3.910821 2.904122 5.695353 1.416033 2.499126 11 C 2.852568 3.097626 6.397160 2.406661 3.868728 12 C 3.742203 2.981186 6.412012 2.421614 1.458559 13 C 5.066059 2.381321 4.152869 2.433567 2.951316 14 C 3.921612 4.093405 6.409764 2.843006 5.066802 15 C 1.766251 4.158525 7.874902 3.047196 4.337185 16 C 5.270614 1.361511 3.602438 3.753806 3.520995 17 C 6.310776 3.628862 3.625527 2.763461 3.691476 18 C 2.552411 6.282689 10.028581 4.435870 5.692224 19 C 6.574337 2.343176 2.354147 4.888809 4.563580 20 C 7.453387 4.123853 2.364144 4.156147 4.696208 21 C 6.044160 3.892541 6.169195 4.229504 1.346980 22 C 1.724010 6.040991 10.206159 5.188193 5.935786 23 C 7.539592 3.601513 1.349298 5.014887 5.039322 24 C 3.997776 7.662094 11.189688 5.227138 6.633345 25 C 7.157875 5.454824 6.713234 4.047832 2.101189 26 C 4.722928 8.754472 12.496525 6.599052 7.765619 27 C 4.999453 8.092590 11.136469 4.942955 6.702342 28 C 6.100648 10.031516 13.604482 7.521235 8.777895 29 C 6.319262 9.457547 12.361199 6.113055 7.849239 30 C 6.794288 10.354932 13.550058 7.318529 8.821736 31 C 8.221692 11.747163 14.812589 8.543861 10.055577 32 H 2.778215 2.337213 6.101235 3.316891 4.136710 33 H 3.336117 3.898556 7.469035 2.614473 2.077557 34 H 3.495365 2.318754 6.359811 3.368639 2.063708 35 H 4.399659 4.956560 6.961769 2.559251 5.235772 36 H 4.789669 3.900212 5.475084 3.133873 5.219596 37 H 3.804446 4.596089 7.095906 3.870898 5.975714 38 H 5.272659 4.630970 6.425812 0.978425 2.456427 39 H 6.527313 4.507254 4.507627 2.344142 3.878317 40 H 6.969144 2.577553 2.617479 5.860365 5.267238 41 H 8.409663 5.207432 2.604798 4.775601 5.486363 42 H 5.953349 3.521825 6.183815 4.903363 2.135601 43 H 2.456183 6.855250 11.166965 6.235234 6.768759 44 H 8.089811 6.458020 7.223207 4.644811 3.142848 45 H 4.451525 8.727822 12.731136 7.096486 8.017363 46 H 4.933856 7.478044 10.218657 4.015804 6.047912 47 H 6.796977 10.886691 14.595310 8.559451 9.683318 48 H 7.142333 9.934038 12.481692 6.262904 8.147059 6 7 8 9 10 6 N 0.000000 7 N 5.101317 0.000000 8 N 6.975150 2.262332 0.000000 9 N 7.636781 10.685236 12.662160 0.000000 10 C 3.249664 3.008065 4.535687 10.422239 0.000000 11 C 2.506786 4.489611 5.986946 10.085324 1.572245 12 C 3.594403 2.448772 3.626019 10.457217 1.555422 13 C 4.698748 3.474338 4.470882 11.874652 1.542529 14 C 3.052245 5.432404 7.085541 10.153542 2.572107 15 C 1.300070 4.923084 6.533923 8.898817 2.579080 16 C 5.544502 4.371008 4.767723 12.972222 2.584679 17 C 5.536234 3.755842 4.788913 12.279482 2.561160 18 C 1.385010 6.022239 7.787095 6.882872 4.476140 19 C 6.879591 5.300359 5.331597 14.275591 3.879217 20 C 6.873786 4.790941 5.346893 13.638918 3.859035 21 C 6.070981 2.209595 1.328069 12.271789 3.633069 22 C 2.321416 6.534693 8.007151 7.791814 4.860606 23 C 7.429442 5.449254 5.578806 14.554839 4.346056 24 C 2.464376 6.720840 8.614958 5.408774 5.582922 25 C 6.411360 1.326981 1.359019 11.706114 4.164800 26 C 3.757627 7.903161 9.683972 4.842991 6.876018 27 C 2.844946 6.513437 8.588246 4.844399 5.641834 28 C 4.895522 8.753822 10.598800 3.518427 7.975674 29 C 4.232934 7.517415 9.604026 3.519377 6.935315 30 C 5.092905 8.587417 10.568381 2.595969 8.008553 31 C 6.490452 9.714244 11.697888 1.164460 9.327215 32 H 3.335489 5.006046 6.149030 10.970790 2.149473 33 H 2.967449 2.749572 4.169571 9.482562 2.168106 34 H 4.086370 3.319504 3.931454 11.150719 2.198864 35 H 2.833925 5.340450 7.231269 9.380313 2.853391 36 H 4.090031 5.569400 7.054203 11.123343 2.787573 37 H 3.281282 6.432795 8.041697 10.196061 3.519015 38 H 3.805208 1.943326 4.081309 9.745935 1.947790 39 H 5.318627 3.591530 5.005736 11.587871 2.725925 40 H 7.606309 6.136711 5.891439 15.109823 4.740085 41 H 7.618968 5.361602 5.927080 14.055053 4.728982 42 H 6.426531 3.239174 2.155235 12.885586 4.038828 43 H 3.364614 7.401398 8.757777 7.759636 5.882402 44 H 7.113766 2.106072 2.154530 11.855713 5.001286 45 H 4.119444 8.321095 9.945830 5.642979 7.169332 46 H 2.466825 5.771115 7.931561 5.660891 4.860993 47 H 5.860601 9.702719 11.470017 3.501473 8.954208 48 H 4.860679 7.645792 9.793047 3.503206 7.257627 11 12 13 14 15 11 C 0.000000 12 C 2.561766 0.000000 13 C 2.543101 2.545075 0.000000 14 C 1.539940 3.930721 3.090360 0.000000 15 C 1.512728 2.934231 3.901433 2.499350 0.000000 16 C 3.171431 3.120491 1.398643 3.830901 4.512465 17 C 3.595784 3.655816 1.400497 3.660536 4.953413 18 C 3.694775 4.487877 5.952289 4.304482 2.232369 19 C 4.455647 4.424762 2.458302 4.853519 5.853075 20 C 4.771295 4.823564 2.447753 4.713737 6.207002 21 C 4.946098 2.546700 3.675345 6.175744 5.475165 22 C 3.934469 4.642993 6.244394 4.770299 2.452426 23 C 5.093902 5.107388 2.803579 5.200944 6.559889 24 C 4.962452 5.602069 7.087872 5.364424 3.598104 25 C 5.687317 3.498800 4.297744 6.631693 6.185633 26 C 6.196486 6.746460 8.387973 6.640150 4.748751 27 C 5.246113 5.845512 7.101168 5.420646 4.138606 28 C 7.390958 7.871929 9.492939 7.721508 5.998820 29 C 6.611267 7.112181 8.372591 6.696849 5.526915 30 C 7.576612 8.038915 9.493529 7.753126 6.331631 31 C 8.953676 9.360538 10.794059 9.063225 7.744793 32 H 1.093050 2.828730 2.648136 2.153623 2.110563 33 H 2.802635 1.091798 3.480888 4.169218 2.593123 34 H 2.786486 1.089049 2.834939 4.261806 3.163316 35 H 2.176472 4.217796 3.561133 1.090675 2.764164 36 H 2.180767 4.265770 2.717987 1.092627 3.454483 37 H 2.170728 4.725188 4.031808 1.093242 2.723013 38 H 3.239626 2.427456 2.752574 3.809535 3.776441 39 H 3.791398 3.889784 2.135069 3.684657 4.987812 40 H 5.161709 5.108168 3.433539 5.623235 6.488183 41 H 5.656704 5.729927 3.432491 5.424514 7.066599 42 H 5.138100 2.884491 3.975630 6.452070 5.663173 43 H 4.968390 5.527457 7.248760 5.806768 3.511978 44 H 6.536025 4.482829 5.099520 7.350618 7.021547 45 H 6.382598 6.927750 8.656981 6.941601 4.879193 46 H 4.596248 5.244044 6.256721 4.667887 3.732983 47 H 8.329134 8.774805 10.476383 8.693423 6.894379 48 H 7.072731 7.536818 8.617910 7.028222 6.155665 16 17 18 19 20 16 C 0.000000 17 C 2.376147 0.000000 18 C 6.680926 6.870865 0.000000 19 C 1.387737 2.791119 8.042570 0.000000 20 C 2.762662 1.395005 8.206706 2.430586 0.000000 21 C 3.832463 4.348459 6.862203 4.598814 5.042549 22 C 6.704907 7.352779 1.374914 8.057232 8.617977 23 C 2.371173 2.391531 8.696330 1.389578 1.388583 24 C 7.955711 7.851294 1.474274 9.310513 9.222271 25 C 4.977815 4.406802 7.282656 5.662352 5.152195 26 C 9.173333 9.214103 2.517067 10.541629 10.581425 27 C 8.156169 7.632899 2.491450 9.463177 9.008370 28 C 10.370601 10.210559 3.789570 11.732172 11.591630 29 C 9.479084 8.803282 3.773506 10.769501 10.169145 30 C 10.515563 10.033996 4.286924 11.843573 11.412098 31 C 11.862708 11.253266 5.718417 13.176708 12.622263 32 H 2.750960 3.876199 4.322123 3.984787 4.844928 33 H 4.150823 4.512998 3.659368 5.485854 5.770557 34 H 2.899305 4.129392 4.836302 4.174984 5.123267 35 H 4.565607 3.870450 4.129519 5.586749 5.018899 36 H 3.363879 3.039964 5.372006 4.149751 3.879367 37 H 4.544595 4.663677 4.312189 5.509652 5.608055 38 H 4.045976 2.920808 4.972994 5.105905 4.245851 39 H 3.357255 1.083066 6.672416 3.874146 2.149269 40 H 2.155468 3.874058 8.688010 1.083000 3.416575 41 H 3.846393 2.168185 8.978326 3.405846 1.083815 42 H 3.758279 4.831417 7.139742 4.450420 5.402918 43 H 7.626778 8.394206 2.219482 8.967549 9.645797 44 H 5.867915 4.966076 7.984218 6.452669 5.621968 45 H 9.297984 9.605849 2.748948 10.667711 10.946671 46 H 7.395479 6.675057 2.681329 8.658530 8.039616 47 H 11.301143 11.239890 4.663336 12.671049 12.619449 48 H 9.815339 8.882445 4.640292 11.052224 10.216377 21 22 23 24 25 21 C 0.000000 22 C 6.944155 0.000000 23 C 5.129557 8.900535 0.000000 24 C 7.838500 2.544198 9.852058 0.000000 25 C 2.099329 7.727227 5.713350 7.954425 0.000000 26 C 8.895595 3.034160 11.157985 1.407253 9.084043 27 C 7.978552 3.786622 9.813879 1.406710 7.735795 28 C 9.922633 4.420196 12.265269 2.432025 9.895107 29 C 9.106617 4.970549 11.051070 2.432606 8.668493 30 C 10.024936 5.232759 12.224270 2.812807 9.711830 31 C 11.245191 6.640485 13.497154 4.244316 10.779647 32 H 4.990275 4.227330 4.861578 5.705482 6.084188 33 H 3.204413 3.880508 6.149987 4.679079 3.884800 34 H 2.654774 4.680780 5.113670 6.092504 4.152764 35 H 6.455345 4.890840 5.748327 4.939724 6.581910 36 H 6.207845 5.794745 4.341244 6.429956 6.652080 37 H 7.054655 4.629328 5.957038 5.383496 7.646569 38 H 3.701522 5.725638 5.152094 5.655725 3.168540 39 H 4.718979 7.344066 3.376344 7.484064 4.331596 40 H 5.113810 8.551662 2.165303 10.020240 6.412665 41 H 5.820091 9.491929 2.147087 9.898526 5.613579 42 H 1.080734 7.015932 5.214244 8.232622 3.158182 43 H 7.690268 1.079886 9.873751 2.951319 8.541257 44 H 3.144209 8.542870 6.315270 8.513538 1.081205 45 H 9.065260 2.736354 11.401479 2.167628 9.481195 46 H 7.365974 4.054176 8.911377 2.150554 7.015719 47 H 10.780556 5.078011 13.254557 3.414074 10.813559 48 H 9.416362 5.911720 11.202389 3.414931 8.748698 26 27 28 29 30 26 C 0.000000 27 C 2.419311 0.000000 28 C 1.387536 2.794371 0.000000 29 C 2.794866 1.388588 2.431757 0.000000 30 C 2.418714 2.418285 1.406735 1.405438 0.000000 31 C 3.727283 3.727708 2.459442 2.459159 1.431509 32 H 6.829456 6.162579 8.100365 7.544699 8.420626 33 H 5.769645 4.977495 6.869035 6.216402 7.068594 34 H 7.130821 6.539489 8.346656 7.846154 8.670190 35 H 6.275827 4.741959 7.222806 5.932121 7.081964 36 H 7.722658 6.411894 8.789073 7.657460 8.767587 37 H 6.539474 5.593745 7.645817 6.850765 7.788487 38 H 6.988951 5.297648 7.840828 6.372319 7.578497 39 H 8.876377 7.086431 9.765268 8.164345 9.454754 40 H 11.192283 10.281934 12.431801 11.615754 12.633488 41 H 11.282780 9.555235 12.220948 10.638951 11.934464 42 H 9.221616 8.534574 10.329289 9.719042 10.562766 43 H 2.923897 4.329404 4.262315 5.331363 5.310284 44 H 9.640797 8.144038 10.338688 8.952958 10.028441 45 H 1.084397 3.408901 2.132019 3.879157 3.394199 46 H 3.398173 1.083144 3.877471 2.147331 3.402280 47 H 2.148180 3.878750 1.084385 3.414434 2.162355 48 H 3.879388 2.149741 3.414576 1.084527 2.160989 31 32 33 34 35 31 C 0.000000 32 H 9.823779 0.000000 33 H 8.386186 3.254152 0.000000 34 H 10.030725 2.625323 1.778043 0.000000 35 H 8.327437 3.063694 4.292512 4.775971 0.000000 36 H 10.051725 2.500190 4.737065 4.549538 1.775363 37 H 9.103102 2.477782 4.869566 4.902697 1.773624 38 H 8.744553 4.051038 2.622807 3.475420 3.514663 39 H 10.605150 4.338509 4.556163 4.590931 3.578021 40 H 13.993468 4.506976 6.160259 4.655466 6.452427 41 H 13.082256 5.825067 6.625144 6.122146 5.583003 42 H 11.829501 4.955131 3.585560 2.555171 6.887991 43 H 6.647422 5.160488 4.727864 5.470524 5.943609 44 H 10.997589 7.016930 4.781735 5.205386 7.181493 45 H 4.589479 6.861083 5.968482 7.151975 6.736559 46 H 4.603643 5.599046 4.495079 6.034669 3.890014 47 H 2.682215 8.976520 7.753674 9.184547 8.240175 48 H 2.681832 8.072786 6.705760 8.365178 6.149132 36 37 38 39 40 36 H 0.000000 37 H 1.771307 0.000000 38 H 4.017817 4.842846 0.000000 39 H 3.205480 4.744031 2.431803 0.000000 40 H 4.946403 6.148485 6.083949 4.957059 0.000000 41 H 4.553481 6.318929 4.792637 2.499227 4.304657 42 H 6.468717 7.230611 4.530456 5.379505 4.749601 43 H 6.825812 5.583844 6.725501 8.406625 9.394167 44 H 7.342959 8.396504 3.695167 4.726492 7.238254 45 H 8.027922 6.746334 7.514859 9.379549 11.229426 46 H 5.588098 4.987819 4.389637 6.071858 9.530228 47 H 9.771957 8.556829 8.869733 10.821399 13.332487 48 H 7.906327 7.266578 6.454571 8.137292 11.956741 41 42 43 44 45 41 H 0.000000 42 H 6.269889 0.000000 43 H 10.538588 7.690772 0.000000 44 H 5.898131 4.174182 9.358319 0.000000 45 H 11.718898 9.269154 2.260842 10.120456 0.000000 46 H 8.539828 7.986324 4.803464 7.399727 4.302755 47 H 13.270547 11.139823 4.709170 11.263773 2.453450 48 H 10.582826 10.118397 6.352740 8.913568 4.963658 46 47 48 46 H 0.000000 47 H 4.961854 0.000000 48 H 2.478422 4.310793 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690731 0.0621072 0.0589238 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3642876699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000003 -0.000030 0.000033 Rot= 1.000000 -0.000046 0.000003 0.000018 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42435363. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3552. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3002 295. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3552. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3169 598. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -1795.44360326 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018542 -0.000030696 0.000089069 2 9 0.000001723 -0.000001743 0.000012565 3 9 0.000031780 0.000004057 0.000001857 4 8 -0.000032450 -0.000057423 0.000010537 5 7 0.000053408 -0.000049014 -0.000049946 6 7 -0.000023647 -0.000002934 -0.000032950 7 7 -0.000035203 -0.000039916 0.000049777 8 7 -0.000080713 0.000057658 0.000033896 9 7 0.000033559 0.000035915 -0.000054920 10 6 0.000058518 0.000051268 -0.000084908 11 6 -0.000002819 -0.000036453 0.000045231 12 6 -0.000008152 0.000005941 0.000043707 13 6 -0.000001331 -0.000026387 0.000112147 14 6 0.000001293 0.000020839 0.000018487 15 6 0.000015068 0.000047734 -0.000110235 16 6 0.000010438 0.000021198 -0.000070404 17 6 -0.000023408 -0.000005203 -0.000025925 18 6 0.000025141 0.000013119 0.000011217 19 6 0.000020320 -0.000004636 0.000012640 20 6 0.000053385 0.000019495 -0.000012354 21 6 -0.000006496 0.000059421 -0.000046968 22 6 -0.000026521 -0.000011786 -0.000028200 23 6 -0.000074015 -0.000010807 0.000009183 24 6 -0.000032855 0.000005434 -0.000007272 25 6 0.000025869 -0.000014643 0.000048892 26 6 -0.000018703 -0.000010185 0.000027259 27 6 0.000005539 -0.000022237 0.000012899 28 6 0.000066728 0.000010295 -0.000000847 29 6 -0.000012416 0.000012293 -0.000028507 30 6 -0.000014693 0.000017847 -0.000030615 31 6 -0.000030422 -0.000053418 0.000100611 32 1 -0.000010963 0.000015023 -0.000021927 33 1 -0.000001801 -0.000017954 0.000003003 34 1 0.000015185 -0.000003311 0.000006232 35 1 0.000007559 0.000002402 -0.000021185 36 1 0.000002752 0.000005675 0.000002887 37 1 0.000002229 0.000004973 -0.000000800 38 1 0.000012052 -0.000002203 0.000004038 39 1 -0.000007796 -0.000001559 -0.000006672 40 1 -0.000000419 -0.000000417 -0.000002196 41 1 -0.000002578 0.000002908 -0.000000606 42 1 0.000009935 -0.000006590 -0.000012862 43 1 -0.000017615 -0.000016263 -0.000001076 44 1 -0.000002498 -0.000004106 0.000015676 45 1 0.000010334 0.000015100 -0.000024002 46 1 -0.000004475 0.000002083 0.000000929 47 1 -0.000008894 -0.000000517 -0.000008948 48 1 -0.000000471 -0.000000272 0.000011584 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112147 RMS 0.000032299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083750 RMS 0.000019172 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -5.77D-07 DEPred=-7.74D-07 R= 7.46D-01 Trust test= 7.46D-01 RLast= 9.10D-03 DXMaxT set to 3.74D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00166 0.00243 0.00349 0.00625 0.00710 Eigenvalues --- 0.00943 0.01060 0.01170 0.01455 0.01490 Eigenvalues --- 0.01581 0.01660 0.01729 0.01746 0.01904 Eigenvalues --- 0.02011 0.02019 0.02084 0.02090 0.02110 Eigenvalues --- 0.02116 0.02129 0.02130 0.02138 0.02163 Eigenvalues --- 0.02168 0.02189 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02331 0.02421 0.02443 0.02545 Eigenvalues --- 0.02899 0.03280 0.03744 0.04796 0.04953 Eigenvalues --- 0.05082 0.05485 0.05509 0.05619 0.05795 Eigenvalues --- 0.06622 0.07020 0.07944 0.09362 0.12854 Eigenvalues --- 0.14729 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16013 0.16060 0.16104 0.16151 0.17070 Eigenvalues --- 0.17407 0.18919 0.19088 0.21907 0.22225 Eigenvalues --- 0.22538 0.23059 0.23254 0.23626 0.24111 Eigenvalues --- 0.24143 0.24602 0.24855 0.24928 0.24998 Eigenvalues --- 0.25002 0.25082 0.25153 0.25435 0.25575 Eigenvalues --- 0.26377 0.26922 0.27469 0.28452 0.29401 Eigenvalues --- 0.30624 0.31515 0.32223 0.33272 0.34420 Eigenvalues --- 0.34520 0.34576 0.34645 0.34861 0.35096 Eigenvalues --- 0.35266 0.35426 0.35436 0.35525 0.35560 Eigenvalues --- 0.35598 0.35631 0.35676 0.35883 0.36011 Eigenvalues --- 0.36357 0.38785 0.40719 0.41128 0.41686 Eigenvalues --- 0.42306 0.42473 0.43159 0.44857 0.45386 Eigenvalues --- 0.45965 0.46150 0.46707 0.46872 0.46973 Eigenvalues --- 0.47278 0.47533 0.48064 0.48635 0.51039 Eigenvalues --- 0.51881 0.52622 0.53741 0.54428 0.59325 Eigenvalues --- 0.60580 0.64557 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.09297521D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97427 0.18561 0.22207 -0.27682 -0.14309 RFO-DIIS coefs: -0.01587 0.03760 -0.00880 0.02502 Iteration 1 RMS(Cart)= 0.00161069 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33773 0.00007 -0.00005 0.00017 0.00012 3.33785 R2 3.25791 -0.00003 0.00018 -0.00015 0.00003 3.25794 R3 2.57288 0.00001 0.00008 -0.00003 0.00005 2.57293 R4 2.54980 -0.00003 -0.00014 0.00003 -0.00011 2.54969 R5 2.67591 -0.00004 -0.00005 -0.00005 -0.00010 2.67582 R6 1.84896 -0.00001 0.00003 -0.00003 0.00001 1.84896 R7 2.57554 -0.00008 0.00016 -0.00026 -0.00009 2.57544 R8 2.75628 0.00002 0.00001 -0.00001 0.00001 2.75628 R9 2.54542 0.00006 -0.00002 0.00012 0.00010 2.54552 R10 2.45678 -0.00001 -0.00009 0.00005 -0.00004 2.45673 R11 2.61729 0.00002 -0.00005 0.00004 -0.00001 2.61728 R12 2.50763 0.00003 -0.00001 0.00004 0.00003 2.50766 R13 2.50969 -0.00000 -0.00003 -0.00004 -0.00007 2.50961 R14 2.56817 0.00000 -0.00007 0.00005 -0.00002 2.56815 R15 2.20051 0.00006 -0.00006 0.00007 0.00001 2.20052 R16 2.97111 -0.00003 0.00031 -0.00028 0.00003 2.97114 R17 2.93932 0.00004 0.00000 0.00005 0.00005 2.93937 R18 2.91496 -0.00001 -0.00002 0.00008 0.00006 2.91502 R19 2.91006 -0.00003 0.00007 -0.00007 -0.00001 2.91006 R20 2.85864 -0.00003 0.00010 -0.00014 -0.00003 2.85861 R21 2.06556 -0.00001 0.00004 -0.00006 -0.00002 2.06555 R22 2.06320 -0.00000 0.00001 -0.00000 0.00001 2.06321 R23 2.05800 -0.00000 0.00005 -0.00006 -0.00001 2.05799 R24 2.64305 -0.00005 0.00003 -0.00005 -0.00002 2.64303 R25 2.64656 0.00003 -0.00007 0.00009 0.00002 2.64658 R26 2.06108 0.00002 -0.00007 0.00008 0.00001 2.06108 R27 2.06477 -0.00001 0.00002 -0.00004 -0.00002 2.06475 R28 2.06593 -0.00000 0.00001 -0.00002 -0.00001 2.06592 R29 2.62244 -0.00000 -0.00004 -0.00000 -0.00005 2.62240 R30 2.63618 -0.00003 0.00002 -0.00005 -0.00003 2.63615 R31 2.04670 -0.00000 0.00002 -0.00002 0.00000 2.04670 R32 2.59821 0.00001 -0.00003 0.00003 0.00000 2.59821 R33 2.78597 -0.00001 0.00006 -0.00003 0.00003 2.78601 R34 2.62592 0.00001 0.00006 -0.00000 0.00006 2.62598 R35 2.04657 -0.00000 0.00000 0.00000 0.00001 2.04658 R36 2.62404 0.00003 -0.00003 0.00004 0.00002 2.62406 R37 2.04811 0.00000 0.00001 0.00001 0.00001 2.04813 R38 2.04229 -0.00002 0.00006 -0.00007 -0.00002 2.04227 R39 2.04069 -0.00001 0.00002 -0.00003 -0.00001 2.04068 R40 2.65932 0.00003 -0.00008 0.00009 0.00001 2.65934 R41 2.65830 -0.00001 0.00003 0.00000 0.00004 2.65833 R42 2.04318 -0.00001 0.00005 -0.00006 -0.00002 2.04317 R43 2.62206 0.00003 -0.00006 0.00006 -0.00000 2.62206 R44 2.04921 -0.00003 0.00008 -0.00010 -0.00002 2.04919 R45 2.62405 0.00000 -0.00002 -0.00001 -0.00003 2.62402 R46 2.04685 0.00000 -0.00001 -0.00001 -0.00002 2.04683 R47 2.65834 -0.00001 0.00000 0.00002 0.00002 2.65836 R48 2.04919 -0.00001 0.00004 -0.00004 -0.00000 2.04919 R49 2.65589 0.00002 -0.00005 0.00005 0.00001 2.65590 R50 2.04946 -0.00001 0.00004 -0.00004 0.00001 2.04946 R51 2.70516 -0.00002 0.00006 -0.00009 -0.00003 2.70513 A1 1.55808 -0.00003 0.00008 -0.00014 -0.00006 1.55801 A2 1.87554 0.00001 0.00019 -0.00024 -0.00004 1.87549 A3 2.10128 0.00004 0.00024 -0.00010 0.00015 2.10143 A4 1.90675 -0.00004 -0.00010 0.00003 -0.00007 1.90668 A5 2.27500 0.00001 -0.00012 0.00007 -0.00006 2.27494 A6 1.96257 -0.00003 0.00019 -0.00019 0.00000 1.96257 A7 1.79284 0.00001 0.00038 -0.00038 -0.00000 1.79284 A8 1.79328 -0.00008 0.00057 -0.00067 -0.00010 1.79317 A9 1.87057 -0.00002 0.00019 -0.00024 -0.00005 1.87052 A10 1.90375 0.00005 0.00004 0.00017 0.00021 1.90396 A11 1.93050 -0.00001 -0.00007 0.00012 0.00006 1.93055 A12 1.91954 -0.00002 0.00022 -0.00031 -0.00010 1.91945 A13 1.91046 0.00001 -0.00014 0.00002 -0.00012 1.91034 A14 1.92818 -0.00001 -0.00023 0.00022 -0.00000 1.92818 A15 1.94552 0.00001 -0.00007 0.00005 -0.00003 1.94549 A16 1.97971 -0.00001 0.00022 -0.00028 -0.00006 1.97965 A17 1.85191 -0.00001 0.00005 -0.00010 -0.00006 1.85185 A18 1.91838 -0.00001 0.00004 -0.00007 -0.00002 1.91836 A19 1.89485 0.00000 -0.00003 0.00014 0.00011 1.89496 A20 1.86893 0.00001 -0.00022 0.00030 0.00007 1.86900 A21 1.95457 0.00004 0.00012 -0.00005 0.00008 1.95465 A22 1.88913 0.00000 0.00008 0.00006 0.00014 1.88927 A23 1.87298 -0.00002 -0.00015 0.00006 -0.00009 1.87290 A24 1.89729 -0.00002 0.00003 -0.00004 -0.00001 1.89728 A25 1.94223 -0.00001 -0.00020 0.00011 -0.00009 1.94214 A26 1.90649 -0.00000 0.00013 -0.00015 -0.00002 1.90647 A27 2.14535 0.00003 -0.00012 0.00018 0.00006 2.14541 A28 2.11009 -0.00003 0.00005 -0.00009 -0.00004 2.11005 A29 2.02774 -0.00001 0.00007 -0.00009 -0.00002 2.02772 A30 1.92848 0.00002 -0.00027 0.00025 -0.00002 1.92846 A31 1.93240 -0.00001 0.00004 -0.00008 -0.00003 1.93236 A32 1.91793 -0.00001 0.00008 -0.00011 -0.00002 1.91790 A33 1.89910 -0.00000 0.00006 -0.00003 0.00003 1.89913 A34 1.89559 -0.00000 0.00008 -0.00004 0.00004 1.89563 A35 1.88948 0.00001 0.00002 -0.00001 0.00001 1.88949 A36 1.97865 0.00003 -0.00014 0.00017 0.00003 1.97868 A37 2.10682 -0.00004 0.00019 -0.00018 0.00000 2.10682 A38 2.19708 0.00002 -0.00005 0.00002 -0.00003 2.19705 A39 2.08126 -0.00001 -0.00002 0.00003 0.00000 2.08126 A40 2.04067 -0.00001 0.00007 -0.00009 -0.00003 2.04064 A41 2.16126 0.00002 -0.00005 0.00007 0.00002 2.16128 A42 2.13337 0.00001 -0.00005 0.00006 0.00001 2.13338 A43 2.05944 0.00001 -0.00016 0.00011 -0.00005 2.05940 A44 2.09035 -0.00001 0.00020 -0.00017 0.00004 2.09039 A45 1.99868 0.00000 -0.00003 0.00002 -0.00001 1.99867 A46 2.07738 -0.00002 -0.00002 -0.00000 -0.00002 2.07736 A47 2.20712 0.00002 0.00005 -0.00001 0.00003 2.20716 A48 2.04635 0.00000 0.00002 -0.00000 0.00002 2.04637 A49 2.11154 -0.00000 0.00005 -0.00001 0.00004 2.11158 A50 2.12529 -0.00000 -0.00007 0.00001 -0.00006 2.12523 A51 2.06723 0.00000 0.00004 -0.00002 0.00002 2.06725 A52 2.12072 0.00000 0.00005 -0.00002 0.00003 2.12075 A53 2.09524 -0.00000 -0.00009 0.00003 -0.00006 2.09518 A54 1.92902 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-0.00002 2.11137 A73 2.07524 -0.00001 -0.00008 0.00003 -0.00005 2.07520 A74 2.09655 -0.00000 0.00016 -0.00010 0.00006 2.09661 A75 2.09266 -0.00001 0.00007 -0.00009 -0.00002 2.09264 A76 2.09782 0.00001 0.00004 -0.00001 0.00003 2.09784 A77 2.09271 0.00001 -0.00011 0.00010 -0.00001 2.09270 A78 2.09235 -0.00000 0.00010 -0.00010 0.00000 2.09236 A79 2.09864 0.00000 -0.00000 0.00001 0.00001 2.09864 A80 2.09219 0.00000 -0.00010 0.00009 -0.00001 2.09219 A81 2.08921 0.00001 -0.00010 0.00012 0.00002 2.08923 A82 2.09640 -0.00003 0.00003 -0.00008 -0.00005 2.09635 A83 2.09758 0.00002 0.00008 -0.00005 0.00003 2.09761 A84 3.14049 0.00008 0.00016 0.00113 0.00129 3.14178 A85 3.14140 -0.00001 -0.00007 0.00048 0.00041 3.14180 D1 0.00655 0.00001 0.00004 0.00014 0.00017 0.00672 D2 3.11199 0.00000 -0.00019 0.00027 0.00008 3.11207 D3 -0.00368 -0.00000 0.00014 -0.00025 -0.00010 -0.00379 D4 3.13344 0.00000 0.00025 -0.00003 0.00022 3.13366 D5 -2.79981 0.00001 -0.00103 0.00043 -0.00060 -2.80041 D6 -0.72225 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0.00183 -0.00000 0.00001 -0.00001 -0.00000 0.00183 D80 -3.13964 0.00000 0.00003 -0.00003 -0.00001 -3.13965 D81 -0.00104 -0.00000 0.00016 -0.00018 -0.00002 -0.00106 D82 -3.14132 0.00000 0.00002 -0.00003 -0.00001 -3.14133 D83 3.13295 -0.00000 0.00011 -0.00013 -0.00002 3.13293 D84 -0.00733 -0.00000 -0.00002 0.00002 -0.00001 -0.00733 D85 0.00042 -0.00000 -0.00029 0.00031 0.00002 0.00045 D86 -3.13622 -0.00001 -0.00041 0.00007 -0.00034 -3.13656 D87 3.13873 0.00000 0.00006 0.00008 0.00014 3.13887 D88 0.00209 -0.00000 -0.00006 -0.00016 -0.00022 0.00187 D89 -3.06135 -0.00001 -0.00119 -0.00091 -0.00210 -3.06346 D90 0.08088 -0.00002 -0.00106 -0.00110 -0.00216 0.07871 D91 0.08365 -0.00002 -0.00155 -0.00067 -0.00222 0.08143 D92 -3.05730 -0.00002 -0.00143 -0.00086 -0.00228 -3.05958 D93 -3.14130 -0.00000 0.00012 -0.00016 -0.00004 -3.14134 D94 0.00165 0.00000 -0.00011 0.00015 0.00004 0.00169 D95 0.00017 -0.00000 0.00011 -0.00014 -0.00004 0.00014 D96 -3.14006 -0.00000 -0.00013 0.00017 0.00004 -3.14002 D97 3.14094 0.00000 -0.00020 0.00026 0.00006 3.14099 D98 -0.00203 -0.00000 0.00003 -0.00005 -0.00002 -0.00205 D99 -0.00195 0.00000 -0.00007 0.00011 0.00004 -0.00191 D100 3.13827 -0.00000 0.00016 -0.00020 -0.00004 3.13823 D101 -3.13739 -0.00000 -0.00001 -0.00015 -0.00016 -3.13755 D102 0.01014 -0.00001 -0.00009 -0.00023 -0.00032 0.00983 D103 0.00357 -0.00000 -0.00014 0.00004 -0.00010 0.00347 D104 -3.13208 -0.00000 -0.00021 -0.00004 -0.00026 -3.13234 D105 3.13830 0.00000 -0.00001 0.00013 0.00012 3.13843 D106 -0.00139 0.00000 -0.00002 0.00013 0.00011 -0.00128 D107 -0.00267 -0.00000 0.00012 -0.00005 0.00007 -0.00261 D108 3.14082 -0.00000 0.00010 -0.00005 0.00005 3.14087 D109 -0.00207 0.00000 0.00007 0.00000 0.00007 -0.00200 D110 -3.14075 -0.00000 0.00000 -0.00001 -0.00001 -3.14076 D111 3.13368 0.00000 0.00014 0.00008 0.00022 3.13390 D112 -0.00500 0.00000 0.00007 0.00007 0.00014 -0.00486 D113 0.00029 0.00000 -0.00002 0.00002 -0.00000 0.00028 D114 -3.14015 -0.00000 -0.00002 -0.00000 -0.00002 -3.14018 D115 3.13996 0.00000 -0.00001 0.00002 0.00001 3.13997 D116 -0.00048 -0.00000 -0.00001 0.00000 -0.00001 -0.00049 D117 -0.00038 0.00000 0.00002 -0.00003 -0.00001 -0.00039 D118 -3.14104 0.00000 -0.00004 0.00001 -0.00003 -3.14107 D119 3.13830 0.00000 0.00009 -0.00002 0.00007 3.13838 D120 -0.00235 0.00000 0.00003 0.00002 0.00005 -0.00230 D121 0.00127 -0.00000 -0.00005 0.00002 -0.00003 0.00124 D122 -3.14126 -0.00000 0.00002 -0.00002 -0.00000 -3.14127 D123 -3.14147 0.00000 -0.00005 0.00004 -0.00001 -3.14148 D124 -0.00082 -0.00000 0.00002 0.00000 0.00002 -0.00080 Item Value Threshold Converged? Maximum Force 0.000084 0.000002 NO RMS Force 0.000019 0.000001 NO Maximum Displacement 0.008921 0.000006 NO RMS Displacement 0.001611 0.000004 NO Predicted change in Energy=-3.408863D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764202 -1.772879 2.576929 2 9 0 -3.578197 -1.133791 1.745334 3 9 0 -7.048786 -1.131974 -1.419590 4 8 0 -0.881504 0.270108 -1.280769 5 7 0 -2.122262 2.065916 0.706082 6 7 0 1.551453 -1.021294 0.243038 7 7 0 -1.800336 2.768827 -0.416274 8 7 0 -3.447144 3.820129 0.724425 9 7 0 8.665954 1.001474 -1.656407 10 6 0 -1.573311 -0.218521 -0.146025 11 6 0 -0.893142 -1.575579 0.263562 12 6 0 -1.443039 0.811898 1.011856 13 6 0 -3.058076 -0.468659 -0.481289 14 6 0 -0.817242 -2.549746 -0.926666 15 6 0 0.479740 -1.399993 0.874020 16 6 0 -3.987544 -0.909474 0.466310 17 6 0 -3.546729 -0.265150 -1.777910 18 6 0 2.666038 -0.991165 1.064642 19 6 0 -5.326937 -1.139840 0.185762 20 6 0 -4.883620 -0.482423 -2.111847 21 6 0 -3.104332 2.709298 1.366452 22 6 0 2.426441 -1.367435 2.365181 23 6 0 -5.751390 -0.916322 -1.118419 24 6 0 3.960937 -0.571495 0.498382 25 6 0 -2.626023 3.806036 -0.358380 26 6 0 5.146524 -0.608345 1.255618 27 6 0 4.026116 -0.119795 -0.832260 28 6 0 6.356036 -0.205088 0.708154 29 6 0 5.230947 0.285313 -1.391193 30 6 0 6.407363 0.246308 -0.623213 31 6 0 7.652860 0.662807 -1.192809 32 1 0 -1.532919 -2.015241 1.033055 33 1 0 -0.384619 1.026623 1.172078 34 1 0 -1.874513 0.426284 1.934433 35 1 0 -0.167634 -2.150122 -1.706337 36 1 0 -1.810054 -2.721841 -1.349186 37 1 0 -0.414573 -3.510705 -0.595634 38 1 0 -1.072436 1.227127 -1.351357 39 1 0 -2.849526 0.065645 -2.537856 40 1 0 -6.007596 -1.479656 0.956555 41 1 0 -5.249202 -0.321404 -3.119365 42 1 0 -3.525430 2.343134 2.291962 43 1 0 3.115846 -1.424717 3.194386 44 1 0 -2.628140 4.572672 -1.120779 45 1 0 5.130917 -0.959581 2.281426 46 1 0 3.116836 -0.089939 -1.420056 47 1 0 7.262266 -0.239339 1.302682 48 1 0 5.267378 0.632729 -2.417926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467259 0.000000 3 F 8.799187 4.696992 0.000000 4 O 4.665188 4.289567 6.326174 0.000000 5 N 5.154424 3.665776 6.246249 2.951607 0.000000 6 N 2.575207 5.346294 8.760177 3.147854 4.820940 7 N 6.013586 4.802475 6.615824 2.799143 1.362866 8 N 7.242165 5.059719 6.487832 4.817257 2.198388 9 N 9.383809 12.886056 15.860667 9.582794 11.095044 10 C 3.910815 2.904225 5.695366 1.415981 2.499217 11 C 2.852610 3.098443 6.397011 2.406585 3.868727 12 C 3.741983 2.980368 6.412096 2.421774 1.458562 13 C 5.065915 2.381340 4.152850 2.433600 2.951215 14 C 3.921691 4.094799 6.409773 2.842727 5.066881 15 C 1.766313 4.158954 7.874718 3.047185 4.337182 16 C 5.270605 1.361538 3.602405 3.753823 3.519902 17 C 6.310467 3.628881 3.625491 2.763526 3.692315 18 C 2.552463 6.282846 10.028412 4.435855 5.692287 19 C 6.574221 2.343159 2.354142 4.888818 4.562625 20 C 7.453039 4.123864 2.364124 4.156192 4.696792 21 C 6.043237 3.890685 6.170585 4.230650 1.347030 22 C 1.724025 6.041066 10.205874 5.188160 5.935589 23 C 7.539378 3.601548 1.349239 5.014955 5.039158 24 C 3.997849 7.662219 11.189582 5.227131 6.633580 25 C 7.157790 5.452902 6.713490 4.049313 2.101160 26 C 4.723003 8.754238 12.496261 6.598641 7.764594 27 C 4.999534 8.093068 11.136558 4.943471 6.704206 28 C 6.100730 10.031312 13.604252 7.520878 8.777187 29 C 6.319332 9.457942 12.361285 6.113467 7.851038 30 C 6.794357 10.355003 13.549975 7.318505 8.822273 31 C 8.221746 11.747216 14.812531 8.543846 10.056218 32 H 2.778317 2.338259 6.100854 3.316767 4.136433 33 H 3.336256 3.898070 7.469097 2.614511 2.077664 34 H 3.494558 2.317785 6.360090 3.368677 2.063643 35 H 4.399658 4.957711 6.961976 2.558951 5.235963 36 H 4.789749 3.901831 5.475121 3.133472 5.219599 37 H 3.804563 4.597647 7.095776 3.870656 5.975731 38 H 5.273016 4.630579 6.425479 0.978428 2.457388 39 H 6.526884 4.507252 4.507615 2.344181 3.879836 40 H 6.969134 2.577552 2.617446 5.860386 5.265893 41 H 8.409255 5.207449 2.604758 4.775679 5.487358 42 H 5.951782 3.520027 6.185954 4.904303 2.135589 43 H 2.456156 6.855261 11.166657 6.235243 6.768601 44 H 8.089935 6.456077 7.223185 4.646331 3.142795 45 H 4.451626 8.727336 12.730766 7.095813 8.015232 46 H 4.933870 7.478823 10.218891 4.016934 6.051143 47 H 6.797080 10.886304 14.594992 8.558898 9.681917 48 H 7.142417 9.934662 12.481937 6.263654 8.149861 6 7 8 9 10 6 N 0.000000 7 N 5.102372 0.000000 8 N 6.975463 2.262389 0.000000 9 N 7.636466 10.686660 12.662556 0.000000 10 C 3.249610 3.008126 4.536478 10.421718 0.000000 11 C 2.506730 4.489882 5.987402 10.084830 1.572258 12 C 3.594254 2.448834 3.626087 10.456927 1.555449 13 C 4.698704 3.473824 4.472005 11.874135 1.542562 14 C 3.052063 5.432697 7.086452 10.152571 2.572091 15 C 1.300046 4.923684 6.533948 8.898551 2.579028 16 C 5.544623 4.369523 4.767368 12.971842 2.584742 17 C 5.536014 3.756189 4.791774 12.278792 2.561172 18 C 1.385005 6.023217 7.786867 6.882857 4.476022 19 C 6.879650 5.298778 5.331518 14.275146 3.879254 20 C 6.873575 4.790849 5.349753 13.638194 3.859047 21 C 6.070891 2.209539 1.328031 12.271674 3.633695 22 C 2.321402 6.535350 8.006367 7.792074 4.860471 23 C 7.429408 5.448317 5.580286 14.554284 4.346127 24 C 2.464372 6.722098 8.614936 5.408746 5.582808 25 C 6.412186 1.326994 1.359008 11.707229 4.165376 26 C 3.757710 7.903125 9.682184 4.843324 6.875519 27 C 2.844806 6.516496 8.590452 4.844024 5.642184 28 C 4.895564 8.754137 10.597404 3.518900 7.975234 29 C 4.232801 7.520455 9.606249 3.518878 6.935577 30 C 5.092844 8.589077 10.568804 2.595959 8.008429 31 C 6.490379 9.716030 11.698485 1.164465 9.327097 32 H 3.335477 5.005934 6.149070 10.970451 2.149433 33 H 2.967399 2.749980 4.169308 9.482291 2.168125 34 H 4.085774 3.319463 3.931346 11.150176 2.198818 35 H 2.833650 5.340977 7.232405 9.379090 2.853346 36 H 4.089837 5.569368 7.055303 11.122239 2.787518 37 H 3.281127 6.433120 8.042398 10.195145 3.518991 38 H 3.805560 1.944494 4.083108 9.745779 1.947716 39 H 5.318217 3.592924 5.009568 11.587019 2.725863 40 H 7.606473 6.134762 5.890460 15.109489 4.740151 41 H 7.618695 5.361987 5.930804 14.054245 4.729007 42 H 6.425901 3.239090 2.155184 12.884856 4.039384 43 H 3.364600 7.402130 8.756824 7.760174 5.882300 44 H 7.114876 2.106049 2.154498 11.857357 5.001834 45 H 4.119635 8.319908 9.942485 5.643470 7.168567 46 H 2.466522 5.775699 7.935570 5.660367 4.861808 47 H 5.860690 9.702300 11.467569 3.502309 8.953581 48 H 4.860516 7.649974 9.796774 3.502314 7.258181 11 12 13 14 15 11 C 0.000000 12 C 2.561714 0.000000 13 C 2.543033 2.545123 0.000000 14 C 1.539936 3.930667 3.090408 0.000000 15 C 1.512711 2.934031 3.901332 2.499313 0.000000 16 C 3.171771 3.120136 1.398633 3.831670 4.512590 17 C 3.595324 3.656274 1.400508 3.659795 4.953086 18 C 3.694730 4.487576 5.952176 4.304384 2.232347 19 C 4.455834 4.424520 2.458286 4.854140 5.853108 20 C 4.770899 4.823939 2.447758 4.713164 6.206688 21 C 4.946302 2.546715 3.676370 6.176303 5.474882 22 C 3.934433 4.642614 6.244207 4.770283 2.452400 23 C 5.093827 5.107515 2.803619 5.201025 6.559782 24 C 4.962399 5.601820 7.087797 5.364255 3.598089 25 C 5.687835 3.498837 4.298232 6.632542 6.186058 26 C 6.196554 6.745284 8.387599 6.640626 4.748810 27 C 5.245877 5.846407 7.101454 5.419565 4.138488 28 C 7.390973 7.870964 9.492616 7.721786 5.998847 29 C 6.611020 7.112948 8.372831 6.695815 5.526791 30 C 7.576477 8.038791 9.493463 7.752736 6.331566 31 C 8.953521 9.360457 10.794009 9.062779 7.744713 32 H 1.093041 2.828647 2.647878 2.153693 2.110597 33 H 2.802757 1.091802 3.480928 4.169209 2.593148 34 H 2.786100 1.089044 2.835041 4.261509 3.162636 35 H 2.176456 4.217676 3.561279 1.090678 2.764060 36 H 2.180734 4.265739 2.718020 1.092619 3.454430 37 H 2.170704 4.725109 4.031777 1.093236 2.723010 38 H 3.239639 2.427867 2.752357 3.809233 3.776680 39 H 3.790645 3.890444 2.135050 3.683257 4.987284 40 H 5.162082 5.107784 3.433538 5.624179 6.488350 41 H 5.656183 5.730466 3.432515 5.423625 7.066205 42 H 5.138060 2.884390 3.976873 6.452451 5.662415 43 H 4.968347 5.527144 7.248583 5.806715 3.511946 44 H 6.536635 4.482858 5.099883 7.351590 7.022170 45 H 6.382829 6.925810 8.656396 6.942699 4.879364 46 H 4.595826 5.245948 6.257336 4.665947 3.732735 47 H 8.329225 8.773370 10.475906 8.694045 6.894457 48 H 7.072411 7.538249 8.618399 7.026706 6.155513 16 17 18 19 20 16 C 0.000000 17 C 2.376130 0.000000 18 C 6.680930 6.870638 0.000000 19 C 1.387713 2.791099 8.042523 0.000000 20 C 2.762646 1.394991 8.206475 2.430583 0.000000 21 C 3.832209 4.350870 6.861610 4.598898 5.044949 22 C 6.704823 7.352483 1.374914 8.057080 8.617658 23 C 2.371195 2.391545 8.696232 1.389608 1.388593 24 C 7.955728 7.851140 1.474292 9.310496 9.222116 25 C 4.976935 4.408778 7.283134 5.661512 5.153860 26 C 9.173053 9.213725 2.517109 10.541369 10.581091 27 C 8.156508 7.633044 2.491452 9.463427 9.008453 28 C 10.370357 10.210234 3.789603 11.731944 11.591342 29 C 9.479368 8.803417 3.773497 10.769715 10.169230 30 C 10.515559 10.033885 4.286923 11.843548 11.411984 31 C 11.862704 11.253188 5.718401 13.176688 12.622184 32 H 2.751201 3.875536 4.322148 3.984822 4.844289 33 H 4.150620 4.513318 3.659169 5.485698 5.770822 34 H 2.899058 4.129877 4.835525 4.174904 5.123754 35 H 4.566324 3.869951 4.129310 5.587406 5.018584 36 H 3.364842 3.038943 5.371890 4.150572 3.878589 37 H 4.545355 4.662811 4.312164 5.510253 5.607296 38 H 4.045594 2.920781 4.973334 5.105491 4.245707 39 H 3.357224 1.083066 6.672052 3.874125 2.149279 40 H 2.155471 3.874041 8.688051 1.083003 3.416561 41 H 3.846384 2.168197 8.978057 3.405840 1.083822 42 H 3.758458 4.833990 7.138497 4.451136 5.405736 43 H 7.626666 8.393940 2.219483 8.967360 9.645491 44 H 5.866920 4.967912 7.985027 6.451616 5.623468 45 H 9.297499 9.605310 2.749034 10.667286 10.946208 46 H 7.396096 6.675467 2.681260 8.658998 8.039896 47 H 11.300745 11.239444 4.663392 12.670692 12.619059 48 H 9.815844 8.882808 4.640289 11.052633 10.216654 21 22 23 24 25 21 C 0.000000 22 C 6.943102 0.000000 23 C 5.130947 8.900332 0.000000 24 C 7.838059 2.544236 9.852017 0.000000 25 C 2.099205 7.727224 5.713689 7.955178 0.000000 26 C 8.893575 3.034172 11.157753 1.407261 9.083185 27 C 7.980062 3.786713 9.814070 1.406730 7.738712 28 C 9.920966 4.420238 12.265072 2.432028 9.894645 29 C 9.108084 4.970631 11.051247 2.432599 8.671458 30 C 10.024841 5.232820 12.224247 2.812788 9.713077 31 C 11.245227 6.640529 13.497152 4.244281 10.781076 32 H 4.990167 4.227381 4.861272 5.705500 6.084261 33 H 3.204063 3.880344 6.150093 4.678857 3.884756 34 H 2.654658 4.679870 5.113968 6.091821 4.152648 35 H 6.456019 4.890714 5.748586 4.939427 6.583045 36 H 6.208632 5.794725 4.341346 6.429761 6.652870 37 H 7.054999 4.629405 5.956991 5.383392 7.647320 38 H 3.702961 5.725954 5.151819 5.656095 3.170239 39 H 4.722017 7.343659 3.376370 7.483789 4.334812 40 H 5.113149 8.551597 2.165296 10.020296 6.411133 41 H 5.823073 9.491571 2.147069 9.898348 5.616037 42 H 1.080725 7.014161 5.216287 8.231505 3.158057 43 H 7.689086 1.079880 9.873532 2.951374 8.541194 44 H 3.144080 8.543160 6.315358 8.514697 1.081197 45 H 9.061853 2.736338 11.401115 2.167651 9.478913 46 H 7.369077 4.054216 8.911753 2.150536 7.020414 47 H 10.777982 5.078061 13.254256 3.414089 10.812144 48 H 9.419086 5.911826 11.202746 3.414936 8.753136 26 27 28 29 30 26 C 0.000000 27 C 2.419345 0.000000 28 C 1.387535 2.794402 0.000000 29 C 2.794880 1.388574 2.431784 0.000000 30 C 2.418708 2.418278 1.406745 1.405442 0.000000 31 C 3.727243 3.727699 2.459401 2.459171 1.431494 32 H 6.829631 6.162384 8.100483 7.544495 8.420564 33 H 5.768332 4.978577 6.867953 6.217273 7.068449 34 H 7.129251 6.539894 8.345318 7.846479 8.669684 35 H 6.276188 4.740651 7.222963 5.930880 7.081427 36 H 7.723073 6.410829 8.789296 7.656398 8.767148 37 H 6.540385 5.592314 7.646445 6.849421 7.788114 38 H 6.988615 5.298951 7.840601 6.373479 7.578891 39 H 8.875896 7.086459 9.764848 8.164382 9.454548 40 H 11.192097 10.282240 12.431638 11.616019 12.633520 41 H 11.282461 9.555261 12.220678 10.638995 11.934344 42 H 9.218895 8.535374 10.326919 9.719794 10.561974 43 H 2.923857 4.329584 4.262356 5.331547 5.310412 44 H 9.640311 8.147490 10.338636 8.956552 10.030219 45 H 1.084386 3.408939 2.131986 3.879162 3.394173 46 H 3.398177 1.083136 3.877493 2.147350 3.402291 47 H 2.148195 3.878781 1.084384 3.414451 2.162357 48 H 3.879406 2.149734 3.414599 1.084530 2.160990 31 32 33 34 35 31 C 0.000000 32 H 9.823693 0.000000 33 H 8.386067 3.254359 0.000000 34 H 10.030275 2.624921 1.778026 0.000000 35 H 8.326849 3.063733 4.292325 4.775616 0.000000 36 H 10.051221 2.500232 4.737047 4.549395 1.775377 37 H 9.102653 2.477849 4.869604 4.902299 1.773648 38 H 8.744963 4.050977 2.623169 3.475786 3.514325 39 H 10.604993 4.337620 4.556627 4.591522 3.576813 40 H 13.993498 4.507265 6.160012 4.655236 6.453346 41 H 13.082182 5.824297 6.625543 6.122780 5.582400 42 H 11.828833 4.954834 3.584973 2.554930 6.888434 43 H 6.647536 5.160532 4.727796 5.469677 5.943445 44 H 10.999599 7.017058 4.781740 5.205267 7.182821 45 H 4.589406 6.861454 5.966305 7.149620 6.737527 46 H 4.603670 5.598640 4.497339 6.035947 3.887680 47 H 2.682146 8.976737 7.752069 9.182750 8.240674 48 H 2.681854 8.072487 6.707335 8.366137 6.147355 36 37 38 39 40 36 H 0.000000 37 H 1.771303 0.000000 38 H 4.017267 4.842618 0.000000 39 H 3.203672 4.742520 2.432051 0.000000 40 H 4.947608 6.149500 6.083497 4.957042 0.000000 41 H 4.552293 6.317792 4.792617 2.499280 4.304630 42 H 6.469501 7.230703 4.531713 5.382466 4.749545 43 H 6.825765 5.583857 6.725902 8.406274 9.394046 44 H 7.343797 8.397418 3.696763 4.729737 7.236485 45 H 8.028946 6.748197 7.514012 9.378914 11.229079 46 H 5.586250 4.985195 4.391968 6.072163 9.530733 47 H 9.772524 8.557996 8.869143 10.820864 13.332196 48 H 7.904770 7.264527 6.456324 8.137573 11.957187 41 42 43 44 45 41 H 0.000000 42 H 6.273246 0.000000 43 H 10.538253 7.688798 0.000000 44 H 5.900534 4.174059 9.358563 0.000000 45 H 11.718476 9.265008 2.260610 10.118487 0.000000 46 H 8.540013 7.988656 4.803615 7.405016 4.302763 47 H 13.270195 11.136527 4.709190 11.262715 2.453434 48 H 10.583045 10.120375 6.352969 8.918797 4.963666 46 47 48 46 H 0.000000 47 H 4.961876 0.000000 48 H 2.478471 4.310801 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690401 0.0621026 0.0589286 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3379216289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000110 0.000063 0.000030 Rot= 1.000000 -0.000046 -0.000007 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3292 573. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1350 327. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -1795.44360354 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 0.000026150 -0.000008938 0.000061499 2 9 -0.000000309 -0.000008732 -0.000003154 3 9 -0.000005203 0.000000944 -0.000005893 4 8 -0.000036057 0.000015267 0.000002579 5 7 0.000017477 -0.000012833 -0.000021379 6 7 -0.000020561 0.000010782 -0.000029851 7 7 0.000010591 -0.000005631 0.000051432 8 7 -0.000038706 0.000061723 0.000039217 9 7 0.000046198 0.000036238 -0.000002391 10 6 0.000019071 0.000015985 -0.000034926 11 6 0.000000395 -0.000018871 0.000030913 12 6 -0.000022175 -0.000007383 0.000014213 13 6 0.000006023 -0.000012259 0.000092244 14 6 -0.000003015 0.000020156 0.000028445 15 6 0.000003912 0.000016774 -0.000089072 16 6 0.000030392 0.000016513 -0.000046435 17 6 -0.000008422 -0.000002081 -0.000013132 18 6 0.000040286 0.000017369 0.000016333 19 6 -0.000014260 -0.000003970 -0.000012652 20 6 0.000031849 0.000015360 -0.000019552 21 6 -0.000002918 -0.000012313 -0.000012530 22 6 -0.000026083 -0.000022319 -0.000025808 23 6 -0.000013912 -0.000010446 0.000035414 24 6 -0.000038644 -0.000000313 -0.000010300 25 6 0.000007082 -0.000038945 -0.000032485 26 6 -0.000021469 -0.000009306 0.000022184 27 6 0.000006842 -0.000029409 0.000041634 28 6 0.000049986 0.000014938 -0.000015128 29 6 0.000001427 0.000021522 -0.000042723 30 6 0.000009670 0.000011100 0.000036986 31 6 -0.000060243 -0.000050945 -0.000012366 32 1 -0.000013193 0.000004721 -0.000014974 33 1 -0.000003913 -0.000006524 -0.000003925 34 1 0.000020846 -0.000001762 0.000006689 35 1 0.000005021 -0.000002157 -0.000018384 36 1 0.000000086 0.000003032 -0.000001964 37 1 0.000004828 0.000001272 -0.000002952 38 1 0.000010102 -0.000020391 0.000008439 39 1 -0.000011283 0.000002581 -0.000009705 40 1 0.000004267 0.000000247 -0.000000022 41 1 0.000003039 0.000003266 0.000001523 42 1 0.000008465 -0.000005769 -0.000002978 43 1 -0.000015513 -0.000015119 0.000000650 44 1 -0.000001344 0.000001953 0.000011226 45 1 0.000008148 0.000011723 -0.000017840 46 1 -0.000004155 0.000004197 -0.000005501 47 1 -0.000010488 -0.000000774 -0.000007210 48 1 -0.000000287 -0.000000475 0.000013609 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092244 RMS 0.000023609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051012 RMS 0.000012952 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.80D-07 DEPred=-3.41D-07 R= 8.22D-01 Trust test= 8.22D-01 RLast= 6.51D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00149 0.00243 0.00348 0.00622 0.00690 Eigenvalues --- 0.00946 0.00995 0.01173 0.01463 0.01522 Eigenvalues --- 0.01584 0.01665 0.01735 0.01897 0.02003 Eigenvalues --- 0.02012 0.02062 0.02089 0.02095 0.02110 Eigenvalues --- 0.02115 0.02130 0.02132 0.02139 0.02163 Eigenvalues --- 0.02167 0.02189 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02333 0.02443 0.02451 0.02712 Eigenvalues --- 0.02926 0.03752 0.04227 0.04807 0.05003 Eigenvalues --- 0.05322 0.05510 0.05618 0.05774 0.05860 Eigenvalues --- 0.06756 0.07169 0.08002 0.09360 0.12858 Eigenvalues --- 0.14868 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16054 0.16099 0.16187 0.17069 Eigenvalues --- 0.17463 0.18841 0.19080 0.21871 0.22180 Eigenvalues --- 0.22492 0.23071 0.23223 0.23641 0.24014 Eigenvalues --- 0.24186 0.24612 0.24884 0.24939 0.24998 Eigenvalues --- 0.25002 0.25135 0.25298 0.25502 0.25714 Eigenvalues --- 0.26416 0.26894 0.27415 0.28467 0.30169 Eigenvalues --- 0.30574 0.31932 0.32307 0.33475 0.34420 Eigenvalues --- 0.34520 0.34560 0.34655 0.34835 0.35106 Eigenvalues --- 0.35293 0.35420 0.35436 0.35523 0.35532 Eigenvalues --- 0.35598 0.35634 0.35743 0.35886 0.36018 Eigenvalues --- 0.36154 0.39747 0.40688 0.41125 0.41759 Eigenvalues --- 0.42128 0.42424 0.43319 0.44812 0.45446 Eigenvalues --- 0.45915 0.46139 0.46694 0.46920 0.47043 Eigenvalues --- 0.47453 0.47624 0.48376 0.48933 0.51174 Eigenvalues --- 0.51468 0.52976 0.53740 0.54779 0.59044 Eigenvalues --- 0.61236 0.64529 1.25698 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.63515696D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18207 0.13723 -0.14165 -0.12259 -0.06939 RFO-DIIS coefs: -0.02407 0.00241 0.01212 0.00301 0.02085 Iteration 1 RMS(Cart)= 0.00153027 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000171 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 3.33785 0.00005 0.00010 0.00004 0.00014 3.33799 R2 3.25794 -0.00003 0.00015 -0.00019 -0.00004 3.25789 R3 2.57293 -0.00000 0.00011 -0.00008 0.00002 2.57296 R4 2.54969 0.00001 -0.00020 0.00014 -0.00006 2.54964 R5 2.67582 -0.00002 -0.00015 0.00008 -0.00007 2.67574 R6 1.84896 -0.00002 0.00001 -0.00003 -0.00002 1.84895 R7 2.57544 -0.00004 -0.00000 -0.00008 -0.00008 2.57536 R8 2.75628 -0.00001 -0.00007 0.00007 0.00001 2.75629 R9 2.54552 0.00001 0.00010 -0.00005 0.00006 2.54557 R10 2.45673 0.00000 -0.00011 0.00009 -0.00002 2.45672 R11 2.61728 0.00003 -0.00004 0.00007 0.00004 2.61732 R12 2.50766 -0.00000 0.00001 -0.00000 0.00001 2.50766 R13 2.50961 0.00003 -0.00014 0.00014 0.00000 2.50962 R14 2.56815 0.00003 -0.00005 0.00007 0.00003 2.56818 R15 2.20052 0.00005 -0.00003 0.00006 0.00003 2.20055 R16 2.97114 -0.00002 0.00021 -0.00020 0.00001 2.97115 R17 2.93937 -0.00000 0.00002 -0.00000 0.00002 2.93939 R18 2.91502 -0.00003 0.00013 -0.00013 0.00001 2.91503 R19 2.91006 -0.00002 0.00006 -0.00010 -0.00004 2.91002 R20 2.85861 -0.00002 0.00002 -0.00006 -0.00004 2.85857 R21 2.06555 -0.00000 0.00000 -0.00003 -0.00002 2.06552 R22 2.06321 -0.00001 0.00002 -0.00002 -0.00000 2.06320 R23 2.05799 -0.00000 -0.00000 -0.00001 -0.00001 2.05798 R24 2.64303 -0.00004 0.00002 -0.00008 -0.00005 2.64298 R25 2.64658 0.00003 -0.00000 0.00004 0.00004 2.64662 R26 2.06108 0.00001 -0.00004 0.00006 0.00002 2.06110 R27 2.06475 -0.00000 -0.00001 -0.00001 -0.00001 2.06474 R28 2.06592 0.00000 -0.00001 0.00000 -0.00001 2.06591 R29 2.62240 0.00001 -0.00007 0.00005 -0.00002 2.62238 R30 2.63615 -0.00002 -0.00002 -0.00001 -0.00003 2.63612 R31 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 R32 2.59821 0.00000 -0.00003 0.00003 0.00000 2.59821 R33 2.78601 -0.00002 0.00007 -0.00007 0.00000 2.78601 R34 2.62598 -0.00001 0.00008 -0.00006 0.00003 2.62600 R35 2.04658 -0.00000 0.00001 -0.00001 0.00000 2.04658 R36 2.62406 0.00002 0.00000 0.00003 0.00003 2.62410 R37 2.04813 -0.00000 0.00002 -0.00001 0.00001 2.04813 R38 2.04227 -0.00001 0.00002 -0.00004 -0.00002 2.04225 R39 2.04068 -0.00001 0.00001 -0.00002 -0.00002 2.04066 R40 2.65934 0.00002 -0.00004 0.00007 0.00003 2.65937 R41 2.65833 -0.00002 0.00008 -0.00007 0.00001 2.65834 R42 2.04317 -0.00000 0.00000 -0.00001 -0.00001 2.04316 R43 2.62206 0.00003 -0.00005 0.00008 0.00003 2.62209 R44 2.04919 -0.00002 0.00003 -0.00008 -0.00004 2.04915 R45 2.62402 0.00001 -0.00005 0.00004 -0.00001 2.62402 R46 2.04683 0.00001 -0.00003 0.00002 -0.00001 2.04682 R47 2.65836 -0.00001 0.00003 -0.00003 0.00000 2.65837 R48 2.04919 -0.00001 0.00003 -0.00004 -0.00002 2.04917 R49 2.65590 0.00001 -0.00002 0.00003 0.00002 2.65592 R50 2.04946 -0.00001 0.00004 -0.00005 -0.00001 2.04945 R51 2.70513 -0.00001 0.00001 -0.00005 -0.00004 2.70509 A1 1.55801 -0.00001 -0.00002 -0.00003 -0.00005 1.55796 A2 1.87549 -0.00000 0.00004 -0.00007 -0.00003 1.87546 A3 2.10143 -0.00002 0.00013 -0.00004 0.00008 2.10151 A4 1.90668 -0.00001 -0.00002 -0.00004 -0.00006 1.90661 A5 2.27494 0.00003 -0.00009 0.00008 -0.00001 2.27494 A6 1.96257 -0.00002 0.00013 -0.00016 -0.00003 1.96254 A7 1.79284 0.00001 0.00006 -0.00002 0.00004 1.79288 A8 1.79317 -0.00004 0.00017 -0.00025 -0.00008 1.79309 A9 1.87052 0.00001 0.00004 -0.00002 0.00002 1.87054 A10 1.90396 0.00000 0.00001 0.00014 0.00015 1.90411 A11 1.93055 -0.00001 0.00004 -0.00006 -0.00001 1.93054 A12 1.91945 -0.00001 0.00001 -0.00007 -0.00006 1.91939 A13 1.91034 -0.00000 -0.00010 0.00002 -0.00007 1.91026 A14 1.92818 0.00001 -0.00002 -0.00000 -0.00002 1.92816 A15 1.94549 0.00001 -0.00005 0.00007 0.00002 1.94552 A16 1.97965 -0.00000 0.00001 -0.00004 -0.00003 1.97963 A17 1.85185 -0.00001 -0.00002 -0.00006 -0.00008 1.85176 A18 1.91836 -0.00001 0.00001 -0.00004 -0.00003 1.91832 A19 1.89496 -0.00000 0.00013 -0.00010 0.00003 1.89498 A20 1.86900 0.00001 -0.00007 0.00017 0.00010 1.86910 A21 1.95465 -0.00003 0.00002 -0.00005 -0.00003 1.95462 A22 1.88927 0.00001 0.00011 -0.00004 0.00007 1.88934 A23 1.87290 0.00002 -0.00008 0.00011 0.00003 1.87293 A24 1.89728 0.00000 -0.00001 -0.00001 -0.00002 1.89726 A25 1.94214 0.00001 -0.00011 0.00011 -0.00000 1.94214 A26 1.90647 -0.00001 0.00008 -0.00013 -0.00005 1.90642 A27 2.14541 0.00003 0.00005 0.00006 0.00011 2.14552 A28 2.11005 -0.00003 -0.00003 -0.00004 -0.00007 2.10998 A29 2.02772 -0.00001 -0.00001 -0.00002 -0.00004 2.02768 A30 1.92846 0.00002 -0.00018 0.00024 0.00006 1.92851 A31 1.93236 -0.00000 0.00001 -0.00004 -0.00003 1.93233 A32 1.91790 -0.00001 0.00003 -0.00006 -0.00004 1.91786 A33 1.89913 -0.00001 0.00006 -0.00006 0.00000 1.89914 A34 1.89563 -0.00001 0.00008 -0.00008 0.00000 1.89563 A35 1.88949 0.00000 0.00001 -0.00001 0.00000 1.88949 A36 1.97868 0.00001 -0.00006 0.00009 0.00003 1.97870 A37 2.10682 -0.00004 0.00013 -0.00020 -0.00007 2.10675 A38 2.19705 0.00003 -0.00007 0.00012 0.00005 2.19709 A39 2.08126 -0.00000 0.00002 -0.00002 0.00001 2.08127 A40 2.04064 -0.00001 -0.00003 -0.00000 -0.00004 2.04060 A41 2.16128 0.00001 0.00001 0.00002 0.00003 2.16131 A42 2.13338 0.00001 -0.00000 0.00003 0.00002 2.13340 A43 2.05940 0.00001 -0.00017 0.00019 0.00002 2.05942 A44 2.09039 -0.00002 0.00017 -0.00022 -0.00005 2.09034 A45 1.99867 -0.00000 -0.00003 0.00002 -0.00001 1.99866 A46 2.07736 -0.00001 -0.00000 -0.00001 -0.00002 2.07734 A47 2.20716 0.00001 0.00004 -0.00001 0.00003 2.20719 A48 2.04637 0.00000 0.00004 -0.00002 0.00002 2.04639 A49 2.11158 -0.00000 0.00006 -0.00005 0.00001 2.11160 A50 2.12523 0.00000 -0.00010 0.00007 -0.00003 2.12520 A51 2.06725 -0.00000 0.00005 -0.00004 0.00001 2.06726 A52 2.12075 -0.00000 0.00007 -0.00006 0.00001 2.12076 A53 2.09518 0.00000 -0.00012 0.00010 -0.00002 2.09517 A54 1.92912 0.00002 -0.00009 0.00016 0.00008 1.92920 A55 2.14371 -0.00002 0.00002 -0.00011 -0.00009 2.14361 A56 2.21034 -0.00000 0.00007 -0.00006 0.00002 2.21036 A57 1.92682 0.00002 -0.00001 0.00008 0.00006 1.92689 A58 2.10452 -0.00003 0.00007 -0.00018 -0.00011 2.10441 A59 2.25183 0.00001 -0.00005 0.00010 0.00005 2.25188 A60 2.06860 0.00001 0.00002 0.00001 0.00003 2.06863 A61 2.08422 -0.00000 0.00006 -0.00004 0.00001 2.08424 A62 2.13036 -0.00001 -0.00008 0.00003 -0.00005 2.13031 A63 2.12449 0.00003 -0.00003 0.00009 0.00006 2.12455 A64 2.08911 -0.00002 -0.00002 -0.00003 -0.00005 2.08906 A65 2.06958 -0.00001 0.00005 -0.00007 -0.00001 2.06957 A66 2.00294 0.00001 -0.00013 0.00015 0.00002 2.00296 A67 2.12313 -0.00000 0.00004 -0.00006 -0.00002 2.12311 A68 2.15711 -0.00001 0.00009 -0.00009 -0.00001 2.15711 A69 2.11118 0.00000 -0.00002 0.00003 0.00000 2.11119 A70 2.10062 0.00001 0.00000 0.00006 0.00006 2.10068 A71 2.07137 -0.00001 0.00002 -0.00009 -0.00006 2.07130 A72 2.11137 0.00002 -0.00007 0.00010 0.00003 2.11140 A73 2.07520 -0.00001 -0.00008 0.00005 -0.00003 2.07516 A74 2.09661 -0.00001 0.00015 -0.00015 0.00000 2.09662 A75 2.09264 -0.00001 0.00002 -0.00005 -0.00003 2.09261 A76 2.09784 0.00000 0.00004 -0.00003 0.00001 2.09786 A77 2.09270 0.00000 -0.00006 0.00008 0.00001 2.09271 A78 2.09236 -0.00001 0.00005 -0.00008 -0.00003 2.09233 A79 2.09864 0.00000 0.00001 0.00001 0.00002 2.09866 A80 2.09219 0.00000 -0.00006 0.00007 0.00001 2.09220 A81 2.08923 0.00001 -0.00003 0.00006 0.00004 2.08926 A82 2.09635 0.00000 -0.00002 -0.00001 -0.00003 2.09632 A83 2.09761 -0.00001 0.00004 -0.00005 -0.00001 2.09760 A84 3.14178 -0.00003 -0.00028 -0.00028 -0.00057 3.14122 A85 3.14180 -0.00004 0.00036 -0.00148 -0.00112 3.14069 D1 0.00672 -0.00000 0.00002 -0.00002 -0.00000 0.00672 D2 3.11207 -0.00000 0.00005 -0.00013 -0.00008 3.11199 D3 -0.00379 0.00000 -0.00001 0.00012 0.00011 -0.00367 D4 3.13366 0.00000 0.00027 0.00005 0.00031 3.13398 D5 -2.80041 0.00000 -0.00057 0.00017 -0.00040 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-3.08853 -0.00000 0.00056 -0.00026 0.00030 -3.08823 D43 1.10800 0.00001 0.00041 -0.00017 0.00024 1.10824 D44 -0.99225 0.00001 0.00039 -0.00007 0.00031 -0.99194 D45 -0.97787 -0.00001 0.00044 -0.00028 0.00015 -0.97772 D46 -3.06453 0.00000 0.00029 -0.00019 0.00010 -3.06443 D47 1.11840 0.00000 0.00027 -0.00010 0.00017 1.11857 D48 -3.10215 -0.00000 0.00073 -0.00042 0.00031 -3.10184 D49 0.04376 -0.00000 0.00059 -0.00017 0.00042 0.04419 D50 1.12389 -0.00001 0.00071 -0.00037 0.00034 1.12423 D51 -2.01339 -0.00000 0.00057 -0.00012 0.00045 -2.01294 D52 -0.99219 -0.00000 0.00076 -0.00029 0.00048 -0.99171 D53 2.15373 0.00000 0.00063 -0.00004 0.00059 2.15431 D54 1.12872 0.00000 0.00031 -0.00048 -0.00017 1.12855 D55 -0.97656 -0.00000 0.00035 -0.00055 -0.00020 -0.97675 D56 -3.06294 0.00000 0.00031 -0.00047 -0.00016 -3.06309 D57 -1.08163 0.00000 0.00033 -0.00046 -0.00013 -1.08176 D58 3.09628 0.00000 0.00036 -0.00052 -0.00015 3.09612 D59 1.00990 0.00000 0.00033 -0.00044 -0.00011 1.00978 D60 -3.12075 -0.00000 0.00033 -0.00058 -0.00024 -3.12099 D61 1.05716 -0.00001 0.00037 -0.00064 -0.00027 1.05689 D62 -1.02922 -0.00000 0.00033 -0.00056 -0.00023 -1.02945 D63 1.96090 -0.00000 -0.00012 0.00016 0.00004 1.96094 D64 -1.22176 -0.00000 -0.00009 0.00003 -0.00006 -1.22182 D65 -2.13130 0.00000 -0.00017 0.00020 0.00002 -2.13127 D66 0.96923 0.00000 -0.00014 0.00007 -0.00007 0.96916 D67 -0.07601 0.00000 -0.00006 0.00015 0.00009 -0.07591 D68 3.02452 0.00000 -0.00002 0.00002 -0.00000 3.02452 D69 -0.00152 -0.00000 -0.00001 -0.00000 -0.00001 -0.00153 D70 3.14105 0.00000 -0.00005 0.00010 0.00005 3.14110 D71 3.13594 -0.00001 0.00012 -0.00024 -0.00012 3.13582 D72 -0.00467 -0.00000 0.00008 -0.00014 -0.00006 -0.00473 D73 -3.14141 -0.00000 0.00003 -0.00007 -0.00004 -3.14145 D74 0.00765 -0.00000 0.00001 -0.00004 -0.00004 0.00762 D75 0.00422 0.00000 -0.00010 0.00017 0.00007 0.00429 D76 -3.12990 0.00000 -0.00012 0.00019 0.00007 -3.12983 D77 -3.13880 0.00000 -0.00005 0.00013 0.00007 -3.13873 D78 0.00290 0.00000 -0.00005 0.00012 0.00007 0.00297 D79 0.00183 0.00000 -0.00002 0.00003 0.00001 0.00184 D80 -3.13965 0.00000 -0.00001 0.00002 0.00001 -3.13964 D81 -0.00106 -0.00000 0.00006 -0.00008 -0.00003 -0.00109 D82 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 -0.00000 0.00008 -0.00010 -0.00003 3.13291 D84 -0.00733 0.00000 0.00002 -0.00002 -0.00001 -0.00734 D85 0.00045 -0.00001 -0.00000 -0.00020 -0.00020 0.00024 D86 -3.13656 -0.00001 -0.00031 -0.00011 -0.00042 -3.13698 D87 3.13887 -0.00000 0.00009 -0.00006 0.00003 3.13890 D88 0.00187 -0.00000 -0.00021 0.00003 -0.00019 0.00168 D89 -3.06346 -0.00001 -0.00171 -0.00072 -0.00243 -3.06589 D90 0.07871 -0.00002 -0.00167 -0.00083 -0.00250 0.07621 D91 0.08143 -0.00002 -0.00181 -0.00086 -0.00267 0.07876 D92 -3.05958 -0.00002 -0.00177 -0.00098 -0.00275 -3.06233 D93 -3.14134 -0.00000 0.00002 -0.00004 -0.00002 -3.14136 D94 0.00169 0.00000 -0.00003 0.00006 0.00003 0.00172 D95 0.00014 -0.00000 0.00001 -0.00003 -0.00002 0.00012 D96 -3.14002 0.00000 -0.00004 0.00007 0.00003 -3.13998 D97 3.14099 0.00000 -0.00004 0.00006 0.00003 3.14102 D98 -0.00205 -0.00000 0.00001 -0.00004 -0.00002 -0.00208 D99 -0.00191 -0.00000 0.00002 -0.00002 0.00001 -0.00190 D100 3.13823 -0.00000 0.00007 -0.00012 -0.00005 3.13819 D101 -3.13755 -0.00000 -0.00009 -0.00009 -0.00018 -3.13773 D102 0.00983 -0.00000 -0.00020 -0.00017 -0.00037 0.00946 D103 0.00347 -0.00000 -0.00013 0.00002 -0.00011 0.00336 D104 -3.13234 -0.00000 -0.00025 -0.00005 -0.00030 -3.13264 D105 3.13843 0.00000 0.00006 0.00008 0.00014 3.13857 D106 -0.00128 0.00000 0.00003 0.00010 0.00013 -0.00115 D107 -0.00261 0.00000 0.00010 -0.00003 0.00007 -0.00253 D108 3.14087 0.00000 0.00008 -0.00002 0.00006 3.14093 D109 -0.00200 -0.00000 0.00008 -0.00003 0.00005 -0.00195 D110 -3.14076 0.00000 -0.00000 -0.00001 -0.00001 -3.14077 D111 3.13390 0.00000 0.00019 0.00005 0.00024 3.13414 D112 -0.00486 0.00000 0.00011 0.00007 0.00018 -0.00467 D113 0.00028 0.00000 -0.00002 0.00004 0.00002 0.00031 D114 -3.14018 -0.00000 -0.00002 -0.00001 -0.00004 -3.14021 D115 3.13997 0.00000 0.00000 0.00003 0.00003 3.14000 D116 -0.00049 -0.00000 -0.00000 -0.00003 -0.00003 -0.00052 D117 -0.00039 0.00000 0.00000 0.00004 0.00005 -0.00034 D118 -3.14107 0.00000 -0.00005 0.00009 0.00004 -3.14103 D119 3.13838 0.00000 0.00008 0.00002 0.00010 3.13848 D120 -0.00230 0.00000 0.00003 0.00006 0.00010 -0.00220 D121 0.00124 -0.00000 -0.00003 -0.00005 -0.00008 0.00116 D122 -3.14127 -0.00000 0.00002 -0.00009 -0.00008 -3.14134 D123 -3.14148 -0.00000 -0.00003 0.00000 -0.00002 -3.14150 D124 -0.00080 -0.00000 0.00002 -0.00004 -0.00002 -0.00082 Item Value Threshold Converged? Maximum Force 0.000051 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009483 0.000006 NO RMS Displacement 0.001530 0.000004 NO Predicted change in Energy=-1.914174D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764029 -1.773354 2.576435 2 9 0 -3.578345 -1.133222 1.745282 3 9 0 -7.048809 -1.131930 -1.419759 4 8 0 -0.881676 0.270365 -1.281063 5 7 0 -2.122501 2.065725 0.706507 6 7 0 1.551448 -1.021253 0.242678 7 7 0 -1.801283 2.768854 -0.415862 8 7 0 -3.446580 3.820628 0.726641 9 7 0 8.666274 1.001594 -1.655612 10 6 0 -1.573310 -0.218376 -0.146309 11 6 0 -0.893152 -1.575528 0.263013 12 6 0 -1.442964 0.811762 1.011828 13 6 0 -3.058110 -0.468514 -0.481432 14 6 0 -0.817157 -2.549437 -0.927395 15 6 0 0.479694 -1.400035 0.873523 16 6 0 -3.987628 -0.909086 0.466192 17 6 0 -3.546722 -0.265342 -1.778145 18 6 0 2.665964 -0.991248 1.064412 19 6 0 -5.327012 -1.139468 0.185664 20 6 0 -4.883591 -0.482628 -2.112085 21 6 0 -3.103710 2.709393 1.367939 22 6 0 2.426271 -1.367949 2.364809 23 6 0 -5.751452 -0.916239 -1.118585 24 6 0 3.960916 -0.571514 0.498315 25 6 0 -2.626458 3.806419 -0.356935 26 6 0 5.146007 -0.605720 1.256484 27 6 0 4.026661 -0.122510 -0.833215 28 6 0 6.355585 -0.202620 0.709011 29 6 0 5.231528 0.282453 -1.392165 30 6 0 6.407443 0.245991 -0.623279 31 6 0 7.652988 0.662261 -1.192885 32 1 0 -1.533025 -2.015297 1.032347 33 1 0 -0.384540 1.026580 1.171887 34 1 0 -1.874139 0.425815 1.934397 35 1 0 -0.167643 -2.149610 -1.707056 36 1 0 -1.809970 -2.721592 -1.349870 37 1 0 -0.414347 -3.510389 -0.596527 38 1 0 -1.072895 1.227315 -1.351679 39 1 0 -2.849498 0.065200 -2.538180 40 1 0 -6.007714 -1.479086 0.956509 41 1 0 -5.249122 -0.321866 -3.119667 42 1 0 -3.524157 2.343042 2.293657 43 1 0 3.115620 -1.425764 3.194012 44 1 0 -2.628881 4.573274 -1.119106 45 1 0 5.129995 -0.954563 2.283080 46 1 0 3.117762 -0.094648 -1.421689 47 1 0 7.261413 -0.234807 1.304250 48 1 0 5.268389 0.627740 -2.419592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467303 0.000000 3 F 8.798945 4.696979 0.000000 4 O 4.665343 4.289621 6.326073 0.000000 5 N 5.154340 3.664942 6.246160 2.951847 0.000000 6 N 2.575288 5.346507 8.760158 3.148040 4.821045 7 N 6.013844 4.801530 6.615168 2.799410 1.362821 8 N 7.241796 5.059212 6.489292 4.818089 2.198471 9 N 9.383818 12.886203 15.861002 9.583232 11.095479 10 C 3.910811 2.904346 5.695379 1.415942 2.499205 11 C 2.852597 3.098874 6.396922 2.406578 3.868683 12 C 3.741877 2.980062 6.412180 2.421880 1.458566 13 C 5.065758 2.381331 4.152861 2.433561 2.951090 14 C 3.921643 4.095489 6.409777 2.842626 5.066881 15 C 1.766387 4.159187 7.874603 3.047262 4.337143 16 C 5.270516 1.361551 3.602402 3.753790 3.519368 17 C 6.310233 3.628878 3.625469 2.763429 3.692665 18 C 2.552501 6.282925 10.028346 4.436065 5.692327 19 C 6.574069 2.343135 2.354151 4.888755 4.562174 20 C 7.452772 4.123860 2.364123 4.156070 4.697040 21 C 6.042755 3.890161 6.171776 4.231253 1.347060 22 C 1.724003 6.041054 10.205675 5.188349 5.935606 23 C 7.539185 3.601557 1.349209 5.014892 5.039083 24 C 3.997885 7.662304 11.189599 5.227393 6.633727 25 C 7.157787 5.452106 6.713723 4.049932 2.101165 26 C 4.723068 8.753942 12.496108 6.598457 7.763395 27 C 4.999577 8.093597 11.136831 4.944360 6.706066 28 C 6.100818 10.031094 13.604156 7.520775 8.776294 29 C 6.319389 9.458413 12.361550 6.114226 7.852785 30 C 6.794413 10.355109 13.550047 7.318779 8.822681 31 C 8.221785 11.747316 14.812610 8.544112 10.056718 32 H 2.778345 2.338732 6.100577 3.316680 4.136230 33 H 3.336405 3.897937 7.469154 2.614568 2.077717 34 H 3.494065 2.317473 6.360357 3.368728 2.063662 35 H 4.399759 4.958284 6.961944 2.558826 5.236011 36 H 4.789624 3.902568 5.475158 3.133412 5.219652 37 H 3.804412 4.598465 7.095835 3.870540 5.975679 38 H 5.273366 4.630398 6.425124 0.978420 2.457791 39 H 6.526649 4.507270 4.507571 2.344090 3.880544 40 H 6.969021 2.577521 2.617450 5.860338 5.265270 41 H 8.408947 5.207449 2.604758 4.775541 5.487801 42 H 5.950901 3.519668 6.187734 4.904826 2.135554 43 H 2.456054 6.855186 11.166416 6.235505 6.768759 44 H 8.090028 6.455254 7.223261 4.646933 3.142783 45 H 4.451756 8.726760 12.730505 7.095333 8.012891 46 H 4.933873 7.479719 10.219350 4.018521 6.054485 47 H 6.797174 10.885863 14.594777 8.558560 9.680268 48 H 7.142464 9.935385 12.482366 6.264764 8.152641 6 7 8 9 10 6 N 0.000000 7 N 5.102881 0.000000 8 N 6.975551 2.262420 0.000000 9 N 7.636502 10.687841 12.662675 0.000000 10 C 3.249621 3.008018 4.537040 10.421872 0.000000 11 C 2.506732 4.489902 5.987774 10.084905 1.572266 12 C 3.594168 2.448856 3.626166 10.456958 1.555460 13 C 4.698710 3.473394 4.472929 11.874389 1.542565 14 C 3.052000 5.432714 7.087131 10.152615 2.572102 15 C 1.300038 4.923921 6.533952 8.898564 2.578992 16 C 5.544719 4.368679 4.767678 12.972047 2.584796 17 C 5.535925 3.756157 4.793655 12.279146 2.561142 18 C 1.385025 6.023776 7.786619 6.882854 4.476005 19 C 6.879712 5.297884 5.332095 14.275381 3.879290 20 C 6.873482 4.790608 5.351765 13.638553 3.859024 21 C 6.070784 2.209478 1.328031 12.271551 3.634130 22 C 2.321412 6.535862 8.005955 7.792058 4.860440 23 C 7.429428 5.447711 5.581685 14.554632 4.346171 24 C 2.464376 6.722850 8.614757 5.408740 5.582822 25 C 6.412554 1.326999 1.359022 11.708091 4.165628 26 C 3.757835 7.902489 9.680178 4.843144 6.875106 27 C 2.844638 6.519134 8.592487 4.844167 5.642758 28 C 4.895647 8.753828 10.595720 3.518645 7.974911 29 C 4.232653 7.523018 9.608204 3.519098 6.936052 30 C 5.092787 8.590171 10.568921 2.595952 8.008468 31 C 6.490289 9.717240 11.698730 1.164480 9.327133 32 H 3.335517 5.005733 6.149241 10.970527 2.149367 33 H 2.967339 2.750205 4.169057 9.482227 2.168116 34 H 4.085409 3.319466 3.931412 11.149888 2.198821 35 H 2.833712 5.341091 7.233123 9.379276 2.853331 36 H 4.089803 5.569330 7.056276 11.122378 2.787590 37 H 3.280916 6.433127 8.042949 10.194966 3.518983 38 H 3.805944 1.944903 4.084002 9.746525 1.947654 39 H 5.318071 3.593429 5.011866 11.587441 2.725825 40 H 7.606582 6.133714 5.890604 15.109695 4.740204 41 H 7.618547 5.361968 5.933254 14.054653 4.728971 42 H 6.425478 3.238997 2.155184 12.884208 4.039814 43 H 3.364616 7.402834 8.756428 7.760199 5.882312 44 H 7.115360 2.106040 2.154504 11.858553 5.002047 45 H 4.119914 8.318097 9.938944 5.643148 7.167859 46 H 2.466181 5.779995 7.939477 5.660606 4.862927 47 H 5.860814 9.701197 11.464785 3.501872 8.953029 48 H 4.860299 7.653729 9.800204 3.502721 7.258965 11 12 13 14 15 11 C 0.000000 12 C 2.561674 0.000000 13 C 2.542974 2.545119 0.000000 14 C 1.539917 3.930634 3.090468 0.000000 15 C 1.512689 2.933903 3.901242 2.499251 0.000000 16 C 3.171941 3.119992 1.398605 3.832066 4.512640 17 C 3.595044 3.656487 1.400531 3.659425 4.952867 18 C 3.694717 4.487416 5.952135 4.304344 2.232336 19 C 4.455922 4.424441 2.458274 4.854452 5.853108 20 C 4.770652 4.824126 2.447777 4.712863 6.206474 21 C 4.946511 2.546741 3.677138 6.176744 5.474726 22 C 3.934363 4.642487 6.244078 4.770152 2.452372 23 C 5.093775 5.107614 2.803660 5.201072 6.559705 24 C 4.962397 5.601702 7.087823 5.364215 3.598074 25 C 5.688060 3.498876 4.298474 6.632940 6.186223 26 C 6.196689 6.744157 8.387295 6.641286 4.748902 27 C 5.245717 5.847551 7.101934 5.418618 4.138358 28 C 7.391075 7.870072 9.492392 7.722280 5.998914 29 C 6.610856 7.113944 8.373261 6.694939 5.526666 30 C 7.576420 8.038816 9.493542 7.752531 6.331511 31 C 8.953426 9.360526 10.794093 9.062496 7.744627 32 H 1.093028 2.828568 2.647630 2.153686 2.110642 33 H 2.802802 1.091800 3.480911 4.169177 2.593141 34 H 2.785899 1.089037 2.835108 4.261360 3.162232 35 H 2.176489 4.217642 3.561326 1.090688 2.764109 36 H 2.180690 4.265783 2.718161 1.092612 3.454352 37 H 2.170657 4.725024 4.031840 1.093233 2.722857 38 H 3.239670 2.428127 2.752135 3.809104 3.776907 39 H 3.790245 3.890790 2.135084 3.682576 4.986998 40 H 5.162265 5.107640 3.433524 5.624645 6.488420 41 H 5.655852 5.730724 3.432539 5.423140 7.065929 42 H 5.138180 2.884314 3.977834 6.452858 5.661998 43 H 4.968244 5.527128 7.248459 5.806494 3.511900 44 H 6.536878 4.482884 5.100049 7.352014 7.022409 45 H 6.383148 6.923856 8.655856 6.944018 4.879611 46 H 4.595504 5.248219 6.258215 4.664107 3.732484 47 H 8.329384 8.771944 10.475488 8.694886 6.894563 48 H 7.072153 7.539945 8.619097 7.025309 6.155330 16 17 18 19 20 16 C 0.000000 17 C 2.376100 0.000000 18 C 6.680937 6.870556 0.000000 19 C 1.387703 2.791071 8.042502 0.000000 20 C 2.762631 1.394972 8.206376 2.430579 0.000000 21 C 3.832472 4.352373 6.861196 4.599410 5.046538 22 C 6.704730 7.352310 1.374914 8.056939 8.617451 23 C 2.371211 2.391552 8.696206 1.389621 1.388612 24 C 7.955774 7.851155 1.474294 9.310528 9.222114 25 C 4.976575 4.409757 7.283376 5.661202 5.154719 26 C 9.172780 9.213488 2.517168 10.541142 10.580891 27 C 8.156960 7.633442 2.491424 9.463801 9.008762 28 C 10.370155 10.210072 3.789663 11.731780 11.591207 29 C 9.479773 8.803791 3.773487 10.770059 10.169527 30 C 10.515639 10.033971 4.286925 11.843619 11.412050 31 C 11.862783 11.253287 5.718381 13.176761 12.622262 32 H 2.751239 3.875072 4.322177 3.984757 4.843844 33 H 4.150548 4.513440 3.659065 5.485656 5.770930 34 H 2.899038 4.130157 4.835026 4.174986 5.124069 35 H 4.566640 3.869586 4.129427 5.587653 5.018271 36 H 3.365332 3.038568 5.371856 4.150972 3.878283 37 H 4.545822 4.662438 4.311972 5.510660 5.606995 38 H 4.045310 2.920568 4.973790 5.105154 4.245412 39 H 3.357205 1.083066 6.671962 3.874097 2.149234 40 H 2.155471 3.874014 8.688056 1.083003 3.416555 41 H 3.846372 2.168189 8.977928 3.405841 1.083826 42 H 3.759091 4.835674 7.137656 4.452168 5.407683 43 H 7.626539 8.393791 2.219502 8.967171 9.645287 44 H 5.866484 4.968800 7.985427 6.451183 5.624222 45 H 9.297000 9.604894 2.749172 10.666881 10.945872 46 H 7.396889 6.676192 2.681177 8.659644 8.040449 47 H 11.300351 11.239123 4.663462 12.670363 12.618791 48 H 9.816488 8.883425 4.640261 11.053185 10.217151 21 22 23 24 25 21 C 0.000000 22 C 6.942561 0.000000 23 C 5.132109 8.900181 0.000000 24 C 7.837699 2.544257 9.852070 0.000000 25 C 2.099149 7.727357 5.713948 7.955579 0.000000 26 C 8.891581 3.034195 11.157597 1.407278 9.081921 27 C 7.981663 3.786783 9.814425 1.406734 7.741274 28 C 9.919287 4.420313 12.264979 2.432060 9.893721 29 C 9.109577 4.970729 11.051586 2.432618 8.673982 30 C 10.024735 5.232896 12.224354 2.812789 9.713853 31 C 11.245226 6.640595 13.497266 4.244261 10.782001 32 H 4.990227 4.227356 4.861025 5.705531 6.084248 33 H 3.203776 3.880399 6.150166 4.678738 3.884713 34 H 2.654702 4.679356 5.114231 6.091376 4.152670 35 H 6.456469 4.890753 5.748602 4.939539 6.583531 36 H 6.209335 5.794560 4.341436 6.429754 6.653382 37 H 7.055316 4.629111 5.957084 5.383176 7.647647 38 H 3.703658 5.726417 5.151510 5.656635 3.170938 39 H 4.723784 7.343498 3.376360 7.483812 4.336391 40 H 5.113303 8.551477 2.165290 10.020339 6.410506 41 H 5.824940 9.491334 2.147078 9.898329 5.617276 42 H 1.080714 7.013139 5.217965 8.230687 3.158002 43 H 7.688571 1.079871 9.873352 2.951449 8.541453 44 H 3.144027 8.543440 6.315474 8.515299 1.081193 45 H 9.058474 2.736365 11.400819 2.167685 9.476243 46 H 7.372339 4.054260 8.912341 2.150518 7.024819 47 H 10.775349 5.078129 13.254023 3.414116 10.810228 48 H 9.421820 5.911929 11.203275 3.414950 8.757120 26 27 28 29 30 26 C 0.000000 27 C 2.419353 0.000000 28 C 1.387550 2.794417 0.000000 29 C 2.794908 1.388569 2.431819 0.000000 30 C 2.418707 2.418261 1.406747 1.405450 0.000000 31 C 3.727216 3.727663 2.459366 2.459153 1.431472 32 H 6.829832 6.162230 8.100649 7.544342 8.420543 33 H 5.767019 4.979914 6.866912 6.218385 7.068449 34 H 7.127839 6.540626 8.344152 7.847106 8.669409 35 H 6.277025 4.739717 7.223618 5.930020 7.081330 36 H 7.723704 6.410025 8.789795 7.655637 8.767004 37 H 6.541275 5.590733 7.647074 6.847963 7.787677 38 H 6.988367 5.300595 7.840502 6.374963 7.579513 39 H 8.875681 7.086869 9.764709 8.164774 9.454655 40 H 11.191883 10.282611 12.431483 11.616361 12.633595 41 H 11.282286 9.555510 12.220566 10.639243 11.934401 42 H 9.216435 8.536459 10.324766 9.720768 10.561383 43 H 2.923860 4.329784 4.262474 5.331800 5.310609 44 H 9.639206 8.150360 10.337882 8.959450 10.031270 45 H 1.084364 3.408952 2.131943 3.879168 3.394131 46 H 3.398174 1.083133 3.877505 2.147344 3.402278 47 H 2.148209 3.878787 1.084375 3.414476 2.162360 48 H 3.879425 2.149734 3.414623 1.084522 2.160999 31 32 33 34 35 31 C 0.000000 32 H 9.823635 0.000000 33 H 8.386103 3.254459 0.000000 34 H 10.030052 2.624706 1.777989 0.000000 35 H 8.326659 3.063762 4.292265 4.775471 0.000000 36 H 10.051004 2.500102 4.737077 4.549362 1.775383 37 H 9.102117 2.477897 4.869524 4.902068 1.773656 38 H 8.745601 4.050905 2.623454 3.476017 3.514171 39 H 10.605117 4.337077 4.556848 4.591875 3.576102 40 H 13.993571 4.507340 6.159937 4.655250 6.453728 41 H 13.082257 5.823771 6.625700 6.123161 5.581895 42 H 11.828337 4.954859 3.584499 2.554875 6.888818 43 H 6.647738 5.160450 4.728013 5.469248 5.943420 44 H 11.000832 7.017045 4.781710 5.205279 7.183353 45 H 4.589329 6.861875 5.964041 7.147372 6.739013 46 H 4.603644 5.598303 4.499990 6.037654 3.885638 47 H 2.682115 8.976982 7.750434 9.181058 8.241681 48 H 2.681849 8.072221 6.709203 8.367419 6.145879 36 37 38 39 40 36 H 0.000000 37 H 1.771296 0.000000 38 H 4.017107 4.842497 0.000000 39 H 3.202954 4.741816 2.431998 0.000000 40 H 4.948157 6.150111 6.083155 4.957015 0.000000 41 H 4.551773 6.317275 4.792350 2.499228 4.304628 42 H 6.470258 7.230957 4.532329 5.384271 4.750229 43 H 6.825502 5.583414 6.726500 8.406167 9.393854 44 H 7.344314 8.397789 3.697381 4.731297 7.235727 45 H 8.030182 6.750119 7.513183 9.378528 11.228690 46 H 5.584669 4.982365 4.394780 6.072915 9.531358 47 H 9.773354 8.559187 8.868622 10.820573 13.331875 48 H 7.903512 7.262311 6.458468 8.138219 11.957728 41 42 43 44 45 41 H 0.000000 42 H 6.275453 0.000000 43 H 10.538029 7.687729 0.000000 44 H 5.901721 4.174015 9.358993 0.000000 45 H 11.718193 9.261137 2.260428 10.115929 0.000000 46 H 8.540463 7.991321 4.803808 7.409788 4.302772 47 H 13.269970 11.133407 4.709265 11.260916 2.453385 48 H 10.583473 10.122541 6.353255 8.923305 4.963664 46 47 48 46 H 0.000000 47 H 4.961878 0.000000 48 H 2.478478 4.310816 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690231 0.0620984 0.0589301 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3097057581 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000049 0.000015 0.000052 Rot= 1.000000 -0.000054 -0.000002 0.000008 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3042 2466. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2898 1269. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -1795.44360370 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000021709 -0.000005306 0.000025349 2 9 0.000001843 -0.000008969 -0.000007585 3 9 -0.000023496 -0.000000894 -0.000008188 4 8 -0.000023187 0.000037349 0.000004266 5 7 -0.000010132 0.000024886 0.000012572 6 7 -0.000023677 0.000017386 -0.000006533 7 7 0.000026396 0.000005045 0.000019320 8 7 -0.000029732 0.000020122 0.000016215 9 7 0.000014519 -0.000007860 -0.000021152 10 6 -0.000009091 -0.000012743 -0.000004332 11 6 0.000003485 0.000005011 0.000011376 12 6 -0.000022837 -0.000012623 -0.000019070 13 6 0.000006258 -0.000005532 0.000051545 14 6 -0.000004347 0.000014298 0.000023302 15 6 0.000001412 -0.000001223 -0.000059241 16 6 0.000035344 0.000008720 -0.000022258 17 6 -0.000000272 0.000001220 -0.000005376 18 6 0.000045652 0.000005632 0.000013495 19 6 -0.000036518 -0.000002482 -0.000030007 20 6 0.000009723 0.000008446 -0.000015563 21 6 0.000010551 -0.000031299 0.000011635 22 6 -0.000020791 -0.000013253 -0.000018800 23 6 0.000023692 -0.000007194 0.000043513 24 6 -0.000028351 -0.000007284 -0.000012074 25 6 0.000020521 -0.000031875 -0.000032019 26 6 -0.000017263 0.000004198 0.000003072 27 6 0.000002318 -0.000021265 0.000042578 28 6 0.000025829 0.000006603 -0.000021916 29 6 0.000006721 0.000009934 -0.000023452 30 6 -0.000001392 -0.000016175 0.000002674 31 6 -0.000011373 0.000030026 0.000032918 32 1 -0.000009602 -0.000004025 -0.000003075 33 1 -0.000001619 0.000002457 -0.000006863 34 1 0.000014875 0.000000181 0.000006508 35 1 0.000001279 -0.000002749 -0.000010011 36 1 -0.000003401 0.000001146 -0.000006674 37 1 0.000005006 -0.000002247 -0.000005380 38 1 0.000008645 -0.000016537 0.000010498 39 1 -0.000009251 0.000004609 -0.000005916 40 1 0.000006478 -0.000000145 0.000001729 41 1 0.000004834 0.000003439 0.000003087 42 1 0.000004196 -0.000002101 0.000007316 43 1 -0.000007779 -0.000010344 0.000000725 44 1 -0.000002322 0.000003594 0.000008082 45 1 0.000005107 0.000006754 -0.000003979 46 1 -0.000004293 0.000004975 -0.000006444 47 1 -0.000005969 -0.000001799 -0.000004688 48 1 0.000000304 -0.000000107 0.000008821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059241 RMS 0.000016936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048180 RMS 0.000010563 Search for a local minimum. Step number 11 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.62D-07 DEPred=-1.91D-07 R= 8.48D-01 Trust test= 8.48D-01 RLast= 6.27D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00110 0.00242 0.00349 0.00612 0.00683 Eigenvalues --- 0.00860 0.00957 0.01176 0.01463 0.01574 Eigenvalues --- 0.01624 0.01671 0.01738 0.01902 0.02006 Eigenvalues --- 0.02016 0.02081 0.02088 0.02109 0.02114 Eigenvalues --- 0.02128 0.02130 0.02138 0.02162 0.02166 Eigenvalues --- 0.02189 0.02196 0.02227 0.02231 0.02240 Eigenvalues --- 0.02319 0.02439 0.02446 0.02472 0.02903 Eigenvalues --- 0.03580 0.03780 0.04762 0.04937 0.05182 Eigenvalues --- 0.05509 0.05526 0.05622 0.05796 0.05870 Eigenvalues --- 0.06755 0.07464 0.08156 0.09375 0.12869 Eigenvalues --- 0.14842 0.15913 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16014 0.16030 0.16099 0.16165 0.17075 Eigenvalues --- 0.17596 0.19019 0.19112 0.21840 0.22099 Eigenvalues --- 0.22440 0.22921 0.23191 0.23562 0.23951 Eigenvalues --- 0.24244 0.24629 0.24771 0.24972 0.24980 Eigenvalues --- 0.25001 0.25046 0.25196 0.25591 0.25660 Eigenvalues --- 0.26459 0.26979 0.27445 0.28493 0.30034 Eigenvalues --- 0.30834 0.31862 0.32716 0.33486 0.34421 Eigenvalues --- 0.34520 0.34640 0.34657 0.34812 0.35078 Eigenvalues --- 0.35314 0.35429 0.35440 0.35458 0.35538 Eigenvalues --- 0.35601 0.35633 0.35747 0.35896 0.36043 Eigenvalues --- 0.36170 0.39822 0.40730 0.41132 0.41802 Eigenvalues --- 0.42225 0.42509 0.43342 0.44733 0.45525 Eigenvalues --- 0.45775 0.46141 0.46607 0.46933 0.47070 Eigenvalues --- 0.47324 0.47764 0.48393 0.49574 0.50966 Eigenvalues --- 0.51258 0.52521 0.53755 0.55268 0.60236 Eigenvalues --- 0.61295 0.64726 1.25392 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-3.76113071D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54443 0.16820 -0.39121 -0.33456 -0.23895 RFO-DIIS coefs: 0.13897 0.08272 0.02203 -0.00753 0.01590 Iteration 1 RMS(Cart)= 0.00179120 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33799 0.00002 0.00033 -0.00013 0.00020 3.33818 R2 3.25789 -0.00002 -0.00001 -0.00006 -0.00007 3.25782 R3 2.57296 -0.00001 0.00009 -0.00007 0.00003 2.57298 R4 2.54964 0.00002 -0.00018 0.00014 -0.00004 2.54959 R5 2.67574 -0.00001 -0.00020 0.00010 -0.00009 2.67565 R6 1.84895 -0.00002 -0.00003 -0.00000 -0.00003 1.84891 R7 2.57536 -0.00001 -0.00020 0.00012 -0.00008 2.57527 R8 2.75629 -0.00002 -0.00008 0.00006 -0.00002 2.75627 R9 2.54557 -0.00001 0.00019 -0.00015 0.00004 2.54562 R10 2.45672 -0.00000 -0.00007 0.00005 -0.00002 2.45669 R11 2.61732 0.00003 0.00006 0.00003 0.00008 2.61740 R12 2.50766 -0.00002 0.00003 -0.00004 -0.00001 2.50765 R13 2.50962 0.00002 -0.00012 0.00014 0.00002 2.50963 R14 2.56818 0.00003 0.00004 0.00003 0.00007 2.56825 R15 2.20055 0.00002 0.00004 -0.00001 0.00004 2.20058 R16 2.97115 -0.00001 0.00005 -0.00002 0.00003 2.97118 R17 2.93939 -0.00002 0.00010 -0.00010 -0.00000 2.93939 R18 2.91503 -0.00002 0.00018 -0.00018 0.00001 2.91503 R19 2.91002 -0.00001 -0.00001 -0.00004 -0.00005 2.90997 R20 2.85857 -0.00001 -0.00009 0.00004 -0.00005 2.85851 R21 2.06552 0.00001 -0.00007 0.00004 -0.00003 2.06549 R22 2.06320 -0.00000 0.00000 -0.00001 -0.00001 2.06320 R23 2.05798 -0.00000 -0.00006 0.00004 -0.00002 2.05796 R24 2.64298 -0.00003 -0.00005 -0.00003 -0.00008 2.64290 R25 2.64662 0.00001 0.00011 -0.00005 0.00007 2.64669 R26 2.06110 0.00000 0.00004 -0.00001 0.00003 2.06113 R27 2.06474 0.00000 -0.00004 0.00003 -0.00001 2.06473 R28 2.06591 0.00000 -0.00003 0.00003 -0.00000 2.06591 R29 2.62238 0.00002 -0.00007 0.00008 0.00001 2.62238 R30 2.63612 -0.00001 -0.00008 0.00003 -0.00005 2.63607 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-0.00003 -0.00002 -0.00004 -3.14026 D115 3.14000 -0.00000 0.00003 -0.00002 0.00001 3.14001 D116 -0.00052 -0.00000 -0.00001 -0.00002 -0.00003 -0.00054 D117 -0.00034 -0.00000 -0.00000 0.00001 0.00001 -0.00034 D118 -3.14103 -0.00000 -0.00002 -0.00003 -0.00005 -3.14108 D119 3.13848 0.00000 0.00009 0.00003 0.00013 3.13861 D120 -0.00220 -0.00000 0.00007 -0.00001 0.00007 -0.00214 D121 0.00116 0.00000 -0.00004 -0.00001 -0.00005 0.00111 D122 -3.14134 0.00000 -0.00002 0.00003 0.00001 -3.14134 D123 -3.14150 0.00000 -0.00001 -0.00002 -0.00002 -3.14152 D124 -0.00082 0.00000 0.00001 0.00003 0.00004 -0.00078 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.011863 0.000006 NO RMS Displacement 0.001791 0.000004 NO Predicted change in Energy=-1.626862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764051 -1.774323 2.575925 2 9 0 -3.578678 -1.133493 1.745039 3 9 0 -7.048766 -1.131492 -1.420392 4 8 0 -0.881766 0.270785 -1.280902 5 7 0 -2.122599 2.065457 0.707153 6 7 0 1.551416 -1.021186 0.242386 7 7 0 -1.801570 2.768768 -0.415101 8 7 0 -3.446098 3.820843 0.728296 9 7 0 8.666263 1.001055 -1.656091 10 6 0 -1.573316 -0.218269 -0.146295 11 6 0 -0.893197 -1.575567 0.262666 12 6 0 -1.442938 0.811499 1.012164 13 6 0 -3.058132 -0.468309 -0.481440 14 6 0 -0.817315 -2.549243 -0.927908 15 6 0 0.479689 -1.400269 0.873071 16 6 0 -3.987774 -0.909030 0.465931 17 6 0 -3.546624 -0.264951 -1.778209 18 6 0 2.665949 -0.991461 1.064181 19 6 0 -5.327137 -1.139338 0.185230 20 6 0 -4.883432 -0.482145 -2.112349 21 6 0 -3.103272 2.709356 1.369200 22 6 0 2.426244 -1.368845 2.364372 23 6 0 -5.751463 -0.915892 -1.119018 24 6 0 3.960890 -0.571510 0.498246 25 6 0 -2.626487 3.806502 -0.355711 26 6 0 5.145401 -0.602358 1.257501 27 6 0 4.027248 -0.125727 -0.834332 28 6 0 6.355001 -0.199296 0.709986 29 6 0 5.232094 0.279216 -1.393342 30 6 0 6.407421 0.245991 -0.623392 31 6 0 7.652947 0.662249 -1.192994 32 1 0 -1.533111 -2.015417 1.031898 33 1 0 -0.384513 1.026359 1.172136 34 1 0 -1.873902 0.425252 1.934694 35 1 0 -0.168025 -2.149268 -1.707699 36 1 0 -1.810200 -2.721472 -1.350170 37 1 0 -0.414308 -3.510184 -0.597250 38 1 0 -1.072976 1.227742 -1.351205 39 1 0 -2.849361 0.065676 -2.538169 40 1 0 -6.007918 -1.479063 0.955955 41 1 0 -5.248824 -0.321232 -3.119959 42 1 0 -3.523433 2.342848 2.294975 43 1 0 3.115584 -1.427380 3.193521 44 1 0 -2.628982 4.573496 -1.117736 45 1 0 5.128971 -0.948285 2.285051 46 1 0 3.118797 -0.100364 -1.423611 47 1 0 7.260346 -0.228866 1.306070 48 1 0 5.269402 0.621954 -2.421592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467699 0.000000 3 F 8.799085 4.696963 0.000000 4 O 4.665436 4.289714 6.325957 0.000000 5 N 5.154509 3.664786 6.246123 2.951758 0.000000 6 N 2.575377 5.346816 8.760144 3.148010 4.820970 7 N 6.014010 4.801246 6.614810 2.799209 1.362777 8 N 7.241890 5.059327 6.490124 4.818256 2.198518 9 N 9.383903 12.886526 15.860815 9.583262 11.095828 10 C 3.910891 2.904522 5.695423 1.415892 2.499097 11 C 2.852568 3.099139 6.396945 2.406605 3.868598 12 C 3.742009 2.980182 6.412320 2.421867 1.458553 13 C 5.065791 2.381312 4.152903 2.433509 2.950923 14 C 3.921488 4.095622 6.409644 2.842765 5.066818 15 C 1.766491 4.159548 7.874633 3.047225 4.337129 16 C 5.270735 1.361565 3.602413 3.753755 3.519181 17 C 6.310199 3.628866 3.625455 2.763294 3.692651 18 C 2.552539 6.283240 10.028379 4.436097 5.692311 19 C 6.574283 2.343106 2.354164 4.888692 4.562037 20 C 7.452765 4.123842 2.364133 4.155904 4.697027 21 C 6.042827 3.890342 6.172589 4.231402 1.347083 22 C 1.723964 6.041362 10.205714 5.188385 5.935720 23 C 7.539326 3.601551 1.349186 5.014814 5.039048 24 C 3.997911 7.662598 11.189606 5.227441 6.633707 25 C 7.157922 5.451914 6.713709 4.049855 2.101148 26 C 4.723131 8.753819 12.495951 6.597924 7.761696 27 C 4.999618 8.094371 11.137015 4.945205 6.708060 28 C 6.100914 10.031053 13.603987 7.520333 8.774896 29 C 6.319455 9.459117 12.361649 6.114900 7.854568 30 C 6.794477 10.355414 13.549968 7.318823 8.822813 31 C 8.221832 11.747601 14.812481 8.544138 10.056881 32 H 2.778327 2.338953 6.100614 3.316627 4.135999 33 H 3.336711 3.898187 7.469256 2.614488 2.077709 34 H 3.494010 2.317739 6.360760 3.368717 2.063729 35 H 4.399862 4.958401 6.961537 2.558952 5.236007 36 H 4.789373 3.902500 5.474992 3.133750 5.219661 37 H 3.804049 4.598718 7.095898 3.870610 5.975575 38 H 5.273463 4.630410 6.425016 0.978402 2.457705 39 H 6.526585 4.507303 4.507509 2.343975 3.880647 40 H 6.969294 2.577456 2.617478 5.860285 5.265096 41 H 8.408879 5.207433 2.604773 4.775334 5.487837 42 H 5.950844 3.520004 6.188938 4.904972 2.135524 43 H 2.455911 6.855481 11.166457 6.235626 6.769084 44 H 8.090156 6.455008 7.223087 4.646796 3.142755 45 H 4.451906 8.726342 12.730323 7.094442 8.009847 46 H 4.933889 7.480900 10.219715 4.020276 6.058313 47 H 6.797265 10.885562 14.594485 8.557807 9.677926 48 H 7.142514 9.936344 12.482558 6.265889 8.155637 6 7 8 9 10 6 N 0.000000 7 N 5.102798 0.000000 8 N 6.975421 2.262453 0.000000 9 N 7.636408 10.688329 12.662772 0.000000 10 C 3.249569 3.007781 4.537251 10.421863 0.000000 11 C 2.506767 4.489739 5.987934 10.084835 1.572281 12 C 3.594086 2.448796 3.626207 10.457125 1.555458 13 C 4.698673 3.473042 4.473344 11.874353 1.542569 14 C 3.052119 5.432584 7.087419 10.152493 2.572138 15 C 1.300026 4.923860 6.533971 8.898484 2.578965 16 C 5.544833 4.368284 4.768013 12.972126 2.584874 17 C 5.535766 3.755893 4.794412 12.278937 2.561107 18 C 1.385069 6.023813 7.786412 6.882861 4.475986 19 C 6.879805 5.297482 5.332601 14.275398 3.879361 20 C 6.873326 4.790299 5.352654 13.638266 3.858998 21 C 6.070649 2.209454 1.328040 12.271619 3.634347 22 C 2.321426 6.536032 8.005873 7.792200 4.860428 23 C 7.429438 5.447374 5.582468 14.554517 4.346237 24 C 2.464394 6.722916 8.614474 5.408758 5.582800 25 C 6.412422 1.326992 1.359058 11.708447 4.165550 26 C 3.758005 7.900790 9.677738 4.843183 6.874542 27 C 2.844453 6.521423 8.594656 4.844109 5.643428 28 C 4.895772 8.752420 10.593554 3.518678 7.974446 29 C 4.232499 7.525108 9.610176 3.519034 6.936587 30 C 5.092749 8.590420 10.568749 2.595950 8.008453 31 C 6.490220 9.717532 11.698584 1.164498 9.327102 32 H 3.335586 5.005427 6.149279 10.970489 2.149301 33 H 2.967271 2.750156 4.168865 9.482408 2.168089 34 H 4.085204 3.319463 3.931569 11.149905 2.198860 35 H 2.834057 5.341007 7.233399 9.379331 2.853345 36 H 4.089948 5.569306 7.056775 11.122368 2.787733 37 H 3.280880 6.432955 8.043182 10.194567 3.519000 38 H 3.805869 1.944712 4.084141 9.746647 1.947588 39 H 5.317856 3.593326 5.012701 11.587174 2.725799 40 H 7.606732 6.133289 5.890990 15.109777 4.740279 41 H 7.618304 5.361709 5.934280 14.054216 4.728915 42 H 6.425258 3.238940 2.155211 12.884100 4.040058 43 H 3.364642 7.403257 8.756532 7.760545 5.882356 44 H 7.115204 2.106028 2.154531 11.858951 5.001914 45 H 4.120278 8.315028 9.934781 5.643134 7.166939 46 H 2.465794 5.784377 7.943829 5.660526 4.864295 47 H 5.860979 9.698791 11.461322 3.501958 8.952266 48 H 4.860053 7.657249 9.803807 3.502624 7.259873 11 12 13 14 15 11 C 0.000000 12 C 2.561650 0.000000 13 C 2.542962 2.545116 0.000000 14 C 1.539892 3.930633 3.090450 0.000000 15 C 1.512660 2.933899 3.901208 2.499177 0.000000 16 C 3.172064 3.120061 1.398564 3.832088 4.512793 17 C 3.594935 3.656559 1.400567 3.659253 4.952720 18 C 3.694743 4.487352 5.952120 4.304443 2.232348 19 C 4.456020 4.424543 2.458274 4.854421 5.853241 20 C 4.770560 4.824220 2.447811 4.712654 6.206348 21 C 4.946657 2.546771 3.677562 6.176987 5.474740 22 C 3.934285 4.642515 6.244036 4.770023 2.452355 23 C 5.093817 5.107759 2.803725 5.200979 6.559748 24 C 4.962438 5.601624 7.087814 5.364381 3.598069 25 C 5.688001 3.498844 4.298388 6.632949 6.186170 26 C 6.196894 6.742803 8.386884 6.642315 4.749033 27 C 5.245590 5.849007 7.102429 5.417746 4.138219 28 C 7.391251 7.868982 9.492045 7.723151 5.999018 29 C 6.610732 7.115185 8.373661 6.694188 5.526541 30 C 7.576424 8.038842 9.493527 7.752604 6.331475 31 C 8.953399 9.360563 10.794058 9.062521 7.744562 32 H 1.093012 2.828423 2.647531 2.153642 2.110687 33 H 2.802840 1.091796 3.480888 4.169224 2.593224 34 H 2.785810 1.089026 2.835235 4.261278 3.162114 35 H 2.176544 4.217724 3.561186 1.090701 2.764219 36 H 2.180650 4.265841 2.718229 1.092607 3.454269 37 H 2.170606 4.724960 4.031900 1.093232 2.722649 38 H 3.239667 2.428095 2.752076 3.809220 3.776853 39 H 3.790110 3.890905 2.135149 3.682384 4.986796 40 H 5.162396 5.107727 3.433507 5.624641 6.488615 41 H 5.655704 5.730819 3.432571 5.422858 7.065725 42 H 5.138326 2.884283 3.978390 6.453108 5.661954 43 H 4.968118 5.527299 7.248443 5.806242 3.511861 44 H 6.536776 4.482834 5.099887 7.351978 7.022323 45 H 6.383575 6.921493 8.655200 6.945824 4.879938 46 H 4.595199 5.251088 6.259194 4.662156 3.732210 47 H 8.329619 8.770171 10.474898 8.696172 6.894706 48 H 7.071914 7.542024 8.619785 7.023938 6.155124 16 17 18 19 20 16 C 0.000000 17 C 2.376051 0.000000 18 C 6.681072 6.870449 0.000000 19 C 1.387706 2.791034 8.042626 0.000000 20 C 2.762601 1.394948 8.206272 2.430565 0.000000 21 C 3.832878 4.353073 6.860976 4.599979 5.047359 22 C 6.704859 7.352191 1.374908 8.057062 8.617345 23 C 2.371226 2.391563 8.696258 1.389620 1.388639 24 C 7.955892 7.851051 1.474285 9.310631 9.221997 25 C 4.976388 4.409862 7.283297 5.661048 5.154811 26 C 9.172541 9.213071 2.517232 10.540975 10.580540 27 C 8.157500 7.633729 2.491382 9.464218 9.008916 28 C 10.369969 10.209682 3.789734 11.731640 11.590856 29 C 9.480232 8.803984 3.773479 10.770401 10.169588 30 C 10.515739 10.033826 4.286934 11.843684 11.411859 31 C 11.862855 11.253114 5.718370 13.176790 12.622031 32 H 2.751323 3.874928 4.322226 3.984845 4.843744 33 H 4.150655 4.513420 3.659040 5.485777 5.770935 34 H 2.899314 4.130379 4.834782 4.175332 5.124373 35 H 4.566545 3.869180 4.129800 5.587447 5.017778 36 H 3.365263 3.038566 5.371959 4.150836 3.878177 37 H 4.545989 4.662361 4.311879 5.510814 5.606926 38 H 4.045222 2.920513 4.973783 5.105054 4.245306 39 H 3.357179 1.083065 6.671815 3.874059 2.149157 40 H 2.155469 3.873976 8.688236 1.083002 3.416548 41 H 3.846344 2.168166 8.977743 3.405834 1.083828 42 H 3.759750 4.836525 7.137291 4.453087 5.408759 43 H 7.626672 8.393710 2.219523 8.967292 9.645206 44 H 5.866209 4.968789 7.985350 6.450910 5.624172 45 H 9.296546 9.604320 2.749339 10.666580 10.945438 46 H 7.397814 6.676875 2.681089 8.660348 8.040882 47 H 11.299940 11.238535 4.663533 12.670041 12.618284 48 H 9.817179 8.883854 4.640226 11.053701 10.217373 21 22 23 24 25 21 C 0.000000 22 C 6.942452 0.000000 23 C 5.132891 8.900229 0.000000 24 C 7.837412 2.544270 9.852104 0.000000 25 C 2.099135 7.727429 5.713941 7.955486 0.000000 26 C 8.889349 3.034218 11.157410 1.407297 9.079798 27 C 7.983581 3.786854 9.814713 1.406730 7.743622 28 C 9.917346 4.420403 12.264797 2.432106 9.891878 29 C 9.111287 4.970847 11.051790 2.432653 8.676158 30 C 10.024563 5.232991 12.224323 2.812808 9.713927 31 C 11.245077 6.640679 13.497193 4.244260 10.782121 32 H 4.990257 4.227297 4.861058 5.705586 6.084051 33 H 3.203586 3.880565 6.150275 4.678658 3.884579 34 H 2.654857 4.679174 5.114617 6.091118 4.152733 35 H 6.456718 4.890916 5.748264 4.939985 6.583548 36 H 6.209743 5.794384 4.341325 6.429966 6.653550 37 H 7.055504 4.628745 5.957165 5.383148 7.647612 38 H 3.703767 5.726458 5.151438 5.656641 3.170869 39 H 4.724516 7.343349 3.376338 7.483672 4.336655 40 H 5.113766 8.551660 2.165282 10.020494 6.410285 41 H 5.825839 9.491156 2.147098 9.898125 5.617465 42 H 1.080705 7.012855 5.219085 8.230238 3.157995 43 H 7.688622 1.079863 9.873406 2.951536 8.541777 44 H 3.144014 8.543524 6.315321 8.515216 1.081189 45 H 9.054664 2.736401 11.400551 2.167728 9.472526 46 H 7.376209 4.054317 8.912877 2.150496 7.029388 47 H 10.772266 5.078197 13.253687 3.414146 10.807181 48 H 9.424915 5.912046 11.203622 3.414969 8.760952 26 27 28 29 30 26 C 0.000000 27 C 2.419341 0.000000 28 C 1.387575 2.794417 0.000000 29 C 2.794935 1.388570 2.431848 0.000000 30 C 2.418708 2.418242 1.406743 1.405461 0.000000 31 C 3.727190 3.727632 2.459321 2.459143 1.431452 32 H 6.830092 6.162089 8.100879 7.544212 8.420570 33 H 5.765410 4.981651 6.865629 6.219822 7.068470 34 H 7.126373 6.541762 8.342950 7.848079 8.669271 35 H 6.278363 4.738966 7.224781 5.929389 7.081630 36 H 7.724699 6.409351 8.790684 7.655058 8.767174 37 H 6.542623 5.589112 7.648163 6.846545 7.787524 38 H 6.987333 5.302011 7.839629 6.376158 7.579570 39 H 8.875224 7.087132 9.764272 8.164934 9.454464 40 H 11.191786 10.283054 12.431415 11.616739 12.633717 41 H 11.281892 9.555512 12.220151 10.639144 11.934095 42 H 9.214080 8.538103 10.322700 9.722218 10.561039 43 H 2.923865 4.330015 4.262623 5.332110 5.310855 44 H 9.637025 8.152816 10.335959 8.961770 10.031363 45 H 1.084340 3.408951 2.131892 3.879171 3.394079 46 H 3.398159 1.083132 3.877504 2.147329 3.402258 47 H 2.148219 3.878774 1.084362 3.414495 2.162359 48 H 3.879439 2.149737 3.414639 1.084509 2.161009 31 32 33 34 35 31 C 0.000000 32 H 9.823630 0.000000 33 H 8.386131 3.254435 0.000000 34 H 10.029929 2.624508 1.777950 0.000000 35 H 8.326894 3.063783 4.292426 4.775478 0.000000 36 H 10.051141 2.499908 4.737178 4.549315 1.775382 37 H 9.101908 2.477937 4.869480 4.901919 1.773653 38 H 8.745659 4.050800 2.623316 3.476005 3.514287 39 H 10.604899 4.336916 4.556836 4.592093 3.575642 40 H 13.993657 4.507476 6.160078 4.655581 6.453570 41 H 13.081901 5.823633 6.625677 6.123467 5.581282 42 H 11.828010 4.954918 3.584233 2.554981 6.889068 43 H 6.647987 5.160307 4.728374 5.469174 5.943498 44 H 11.000981 7.016811 4.781562 5.205325 7.183308 45 H 4.589235 6.862397 5.961233 7.144899 6.741111 46 H 4.603616 5.597964 4.503398 6.039994 3.883544 47 H 2.682079 8.977295 7.748380 9.179190 8.243266 48 H 2.681858 8.071958 6.711571 8.369153 6.144505 36 37 38 39 40 36 H 0.000000 37 H 1.771290 0.000000 38 H 4.017436 4.842544 0.000000 39 H 3.203029 4.741669 2.432041 0.000000 40 H 4.947992 6.150315 6.083045 4.956975 0.000000 41 H 4.551641 6.317121 4.792234 2.499120 4.304634 42 H 6.470671 7.231155 4.532420 5.385087 4.751067 43 H 6.825185 5.582845 6.726682 8.406073 9.394023 44 H 7.344454 8.397713 3.697261 4.731452 7.235391 45 H 8.031881 6.752697 7.511431 9.377918 11.228469 46 H 5.583065 4.979215 4.397735 6.073608 9.532055 47 H 9.774635 8.560957 8.867191 10.819940 13.331632 48 H 7.902355 7.259983 6.460532 8.138633 11.958263 41 42 43 44 45 41 H 0.000000 42 H 6.276608 0.000000 43 H 10.537880 7.687559 0.000000 44 H 5.901766 4.174019 9.359354 0.000000 45 H 11.717762 9.257200 2.260215 10.112115 0.000000 46 H 8.540694 7.994772 4.804049 7.414546 4.302783 47 H 13.269423 11.130208 4.709347 11.257723 2.453309 48 H 10.583496 10.125287 6.353597 8.927441 4.963654 46 47 48 46 H 0.000000 47 H 4.961865 0.000000 48 H 2.478470 4.310826 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689990 0.0620960 0.0589323 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2902700933 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000017 -0.000070 -0.000025 Rot= 1.000000 -0.000069 -0.000005 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2861 239. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3161 596. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -1795.44360389 A.U. after 7 cycles NFock= 7 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 0.000008720 -0.000002979 -0.000017321 2 9 0.000008047 -0.000003946 -0.000011578 3 9 -0.000035997 -0.000003336 -0.000008839 4 8 -0.000001775 0.000022252 -0.000006038 5 7 -0.000015282 0.000057215 0.000068665 6 7 -0.000015629 0.000011643 0.000017168 7 7 0.000008840 0.000007355 -0.000016042 8 7 -0.000013751 -0.000014738 -0.000013992 9 7 -0.000022279 0.000000900 0.000008394 10 6 -0.000025090 -0.000039827 0.000025756 11 6 0.000000964 0.000031467 -0.000012899 12 6 -0.000014805 -0.000018819 -0.000040932 13 6 0.000005049 0.000001232 -0.000006311 14 6 -0.000004605 0.000005981 0.000010199 15 6 0.000001934 -0.000007424 -0.000010980 16 6 0.000033339 -0.000002350 0.000012765 17 6 0.000009412 0.000003722 0.000004655 18 6 0.000031978 0.000001961 0.000005327 19 6 -0.000049209 -0.000001093 -0.000039975 20 6 -0.000016505 -0.000000413 -0.000006157 21 6 0.000014773 -0.000047164 0.000001195 22 6 -0.000010226 -0.000007243 -0.000006902 23 6 0.000056538 0.000000982 0.000039460 24 6 -0.000010659 -0.000009943 -0.000010474 25 6 0.000028155 -0.000002644 -0.000002890 26 6 -0.000006077 0.000012289 -0.000017742 27 6 -0.000000179 -0.000015210 0.000028012 28 6 -0.000015222 0.000001742 -0.000021746 29 6 0.000010957 0.000004790 0.000003350 30 6 -0.000004680 0.000000780 0.000009924 31 6 0.000037947 0.000006978 -0.000017294 32 1 -0.000005287 -0.000012472 0.000010401 33 1 0.000002644 0.000004442 -0.000005765 34 1 0.000000863 0.000001386 0.000008321 35 1 -0.000001961 -0.000000517 -0.000000690 36 1 -0.000005826 -0.000000310 -0.000010152 37 1 0.000003977 -0.000004824 -0.000007853 38 1 0.000003365 0.000001921 0.000004706 39 1 -0.000002830 0.000005747 0.000000254 40 1 0.000007559 -0.000001236 0.000003221 41 1 0.000005128 0.000003781 0.000003899 42 1 0.000000502 0.000002756 0.000015558 43 1 0.000002118 -0.000005991 -0.000000999 44 1 -0.000003696 0.000005149 0.000006566 45 1 0.000000922 -0.000000473 0.000010707 46 1 -0.000003126 0.000004207 -0.000006044 47 1 0.000000655 -0.000000880 -0.000000290 48 1 0.000000311 0.000003155 0.000001402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068665 RMS 0.000016815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039376 RMS 0.000008884 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -1.85D-07 DEPred=-1.63D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.07D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00093 0.00241 0.00351 0.00546 0.00664 Eigenvalues --- 0.00748 0.00961 0.01177 0.01460 0.01597 Eigenvalues --- 0.01613 0.01697 0.01745 0.01907 0.02002 Eigenvalues --- 0.02017 0.02081 0.02087 0.02109 0.02114 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02240 Eigenvalues --- 0.02364 0.02435 0.02443 0.02852 0.02919 Eigenvalues --- 0.03726 0.03865 0.04826 0.04957 0.05213 Eigenvalues --- 0.05511 0.05535 0.05626 0.05838 0.06133 Eigenvalues --- 0.06769 0.07545 0.08211 0.09381 0.12864 Eigenvalues --- 0.14718 0.15934 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16012 Eigenvalues --- 0.16022 0.16086 0.16105 0.16216 0.17116 Eigenvalues --- 0.17649 0.18965 0.19187 0.21951 0.22221 Eigenvalues --- 0.22574 0.22849 0.23502 0.23690 0.24117 Eigenvalues --- 0.24450 0.24627 0.24653 0.24973 0.24989 Eigenvalues --- 0.25002 0.25267 0.25632 0.25673 0.26040 Eigenvalues --- 0.26769 0.27283 0.28245 0.28519 0.29710 Eigenvalues --- 0.30901 0.31883 0.33152 0.33202 0.34424 Eigenvalues --- 0.34521 0.34656 0.34719 0.34867 0.35088 Eigenvalues --- 0.35286 0.35435 0.35441 0.35523 0.35584 Eigenvalues --- 0.35632 0.35672 0.35734 0.35927 0.36037 Eigenvalues --- 0.36687 0.39780 0.40880 0.41152 0.41785 Eigenvalues --- 0.42365 0.42980 0.43433 0.44876 0.45507 Eigenvalues --- 0.45793 0.46161 0.46509 0.46973 0.47129 Eigenvalues --- 0.47140 0.47929 0.48192 0.49186 0.51107 Eigenvalues --- 0.52199 0.52653 0.54077 0.55493 0.61323 Eigenvalues --- 0.62038 0.66230 1.27244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-3.86758498D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.32521 -0.61414 -0.79008 -0.06466 0.09164 RFO-DIIS coefs: 0.01221 0.03982 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00318041 RMS(Int)= 0.00000480 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33818 -0.00001 0.00038 -0.00015 0.00024 3.33842 R2 3.25782 -0.00001 -0.00014 0.00005 -0.00010 3.25772 R3 2.57298 -0.00001 0.00005 -0.00002 0.00003 2.57301 R4 2.54959 0.00004 -0.00008 0.00006 -0.00002 2.54957 R5 2.67565 0.00001 -0.00018 0.00007 -0.00011 2.67554 R6 1.84891 -0.00000 -0.00007 0.00004 -0.00003 1.84889 R7 2.57527 0.00002 -0.00018 0.00009 -0.00009 2.57518 R8 2.75627 -0.00000 -0.00004 0.00003 -0.00001 2.75626 R9 2.54562 -0.00004 0.00010 -0.00007 0.00003 2.54565 R10 2.45669 -0.00001 -0.00005 -0.00000 -0.00005 2.45665 R11 2.61740 0.00001 0.00014 -0.00002 0.00012 2.61752 R12 2.50765 -0.00002 -0.00001 -0.00002 -0.00003 2.50762 R13 2.50963 0.00001 0.00003 -0.00001 0.00002 2.50965 R14 2.56825 0.00001 0.00012 -0.00003 0.00009 2.56834 R15 2.20058 -0.00002 0.00007 -0.00004 0.00003 2.20061 R16 2.97118 -0.00001 0.00001 -0.00001 -0.00001 2.97117 R17 2.93939 -0.00001 0.00001 0.00001 0.00002 2.93941 R18 2.91503 -0.00002 -0.00003 0.00002 -0.00000 2.91503 R19 2.90997 -0.00000 -0.00011 0.00006 -0.00005 2.90992 R20 2.85851 0.00000 -0.00012 0.00006 -0.00006 2.85845 R21 2.06549 0.00002 -0.00005 0.00003 -0.00001 2.06548 R22 2.06320 0.00000 -0.00001 0.00002 0.00000 2.06320 R23 2.05796 0.00000 -0.00003 0.00002 -0.00001 2.05795 R24 2.64290 -0.00001 -0.00016 0.00005 -0.00012 2.64279 R25 2.64669 -0.00001 0.00013 -0.00004 0.00009 2.64678 R26 2.06113 -0.00000 0.00005 -0.00003 0.00003 2.06115 R27 2.06473 0.00001 -0.00002 0.00002 0.00000 2.06473 R28 2.06591 0.00001 -0.00000 0.00001 0.00001 2.06592 R29 2.62238 0.00003 0.00001 0.00003 0.00004 2.62242 R30 2.63607 0.00001 -0.00009 0.00004 -0.00005 2.63602 R31 2.04670 -0.00000 -0.00000 -0.00000 -0.00001 2.04669 R32 2.59820 -0.00000 -0.00001 -0.00001 -0.00002 2.59818 R33 2.78599 -0.00001 -0.00004 0.00001 -0.00003 2.78596 R34 2.62600 -0.00003 -0.00000 -0.00004 -0.00004 2.62596 R35 2.04658 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00010 -0.00003 0.00007 2.62422 R37 2.04814 -0.00000 0.00000 -0.00001 -0.00000 2.04814 R38 2.04224 0.00001 -0.00004 0.00003 -0.00001 2.04223 R39 2.04064 0.00000 -0.00004 0.00002 -0.00002 2.04063 R40 2.65941 -0.00001 0.00007 -0.00004 0.00003 2.65944 R41 2.65834 -0.00002 -0.00003 0.00002 -0.00002 2.65832 R42 2.04315 0.00000 -0.00002 0.00001 -0.00001 2.04314 R43 2.62214 0.00000 0.00010 -0.00005 0.00005 2.62218 R44 2.04911 0.00001 -0.00009 0.00006 -0.00003 2.04907 R45 2.62402 0.00001 0.00001 -0.00000 0.00001 2.62403 R46 2.04682 0.00001 0.00001 -0.00000 0.00000 2.04683 R47 2.65836 -0.00001 -0.00003 0.00000 -0.00002 2.65834 R48 2.04915 0.00000 -0.00005 0.00002 -0.00003 2.04912 R49 2.65594 -0.00001 0.00004 -0.00002 0.00001 2.65595 R50 2.04942 -0.00000 -0.00005 0.00002 -0.00003 2.04939 R51 2.70505 0.00002 -0.00007 0.00005 -0.00002 2.70503 A1 1.55791 0.00001 -0.00012 0.00007 -0.00005 1.55786 A2 1.87545 -0.00000 -0.00001 0.00001 0.00000 1.87545 A3 2.10149 -0.00004 -0.00003 -0.00004 -0.00006 2.10143 A4 1.90660 0.00002 -0.00006 0.00008 0.00002 1.90663 A5 2.27497 0.00002 0.00010 -0.00005 0.00005 2.27502 A6 1.96252 0.00001 -0.00006 0.00008 0.00001 1.96254 A7 1.79291 -0.00001 0.00005 -0.00004 0.00001 1.79292 A8 1.79303 0.00001 -0.00018 0.00012 -0.00006 1.79297 A9 1.87060 0.00001 0.00009 -0.00004 0.00005 1.87065 A10 1.90414 -0.00002 0.00015 -0.00010 0.00005 1.90419 A11 1.93052 0.00000 -0.00005 0.00011 0.00006 1.93058 A12 1.91935 0.00001 -0.00009 0.00001 -0.00008 1.91927 A13 1.91023 -0.00001 -0.00010 0.00004 -0.00006 1.91017 A14 1.92816 0.00001 0.00000 -0.00001 -0.00001 1.92815 A15 1.94557 -0.00000 0.00007 -0.00002 0.00005 1.94562 A16 1.97961 0.00000 -0.00006 0.00005 -0.00001 1.97959 A17 1.85168 0.00000 -0.00017 0.00009 -0.00008 1.85159 A18 1.91829 0.00001 -0.00008 0.00007 -0.00001 1.91828 A19 1.89497 -0.00000 -0.00000 -0.00003 -0.00004 1.89493 A20 1.86921 -0.00000 0.00025 -0.00016 0.00009 1.86930 A21 1.95451 -0.00000 -0.00017 0.00014 -0.00003 1.95448 A22 1.88935 -0.00001 0.00003 -0.00005 -0.00002 1.88933 A23 1.87304 0.00000 0.00022 -0.00015 0.00007 1.87312 A24 1.89723 0.00000 -0.00010 0.00009 -0.00001 1.89722 A25 1.94221 0.00000 0.00012 -0.00008 0.00004 1.94225 A26 1.90637 0.00000 -0.00010 0.00005 -0.00006 1.90632 A27 2.14567 -0.00002 0.00030 -0.00018 0.00012 2.14580 A28 2.10988 0.00002 -0.00019 0.00014 -0.00005 2.10983 A29 2.02762 0.00000 -0.00011 0.00004 -0.00007 2.02755 A30 1.92861 -0.00000 0.00017 -0.00006 0.00011 1.92871 A31 1.93231 0.00000 -0.00005 0.00004 -0.00001 1.93231 A32 1.91782 0.00001 -0.00007 0.00006 -0.00002 1.91781 A33 1.89913 -0.00000 -0.00002 -0.00002 -0.00003 1.89909 A34 1.89561 -0.00000 -0.00003 -0.00001 -0.00005 1.89556 A35 1.88949 -0.00000 0.00000 -0.00001 -0.00001 1.88949 A36 1.97871 -0.00001 0.00004 -0.00006 -0.00002 1.97869 A37 2.10663 -0.00001 -0.00024 0.00007 -0.00017 2.10646 A38 2.19721 0.00002 0.00020 -0.00001 0.00019 2.19740 A39 2.08128 -0.00001 0.00000 -0.00003 -0.00002 2.08125 A40 2.04054 0.00001 -0.00010 0.00005 -0.00005 2.04050 A41 2.16137 -0.00000 0.00010 -0.00002 0.00007 2.16144 A42 2.13344 -0.00001 0.00006 -0.00003 0.00003 2.13346 A43 2.05947 0.00000 0.00010 -0.00002 0.00008 2.05955 A44 2.09025 0.00000 -0.00016 0.00005 -0.00011 2.09015 A45 1.99863 -0.00001 -0.00004 -0.00002 -0.00006 1.99857 A46 2.07732 -0.00000 -0.00006 0.00004 -0.00002 2.07730 A47 2.20723 0.00001 0.00010 -0.00001 0.00008 2.20731 A48 2.04641 -0.00000 0.00003 -0.00003 0.00001 2.04641 A49 2.11159 -0.00001 -0.00001 -0.00002 -0.00003 2.11156 A50 2.12519 0.00001 -0.00002 0.00005 0.00002 2.12521 A51 2.06727 -0.00000 0.00002 -0.00001 0.00002 2.06729 A52 2.12076 -0.00000 -0.00001 -0.00001 -0.00002 2.12074 A53 2.09516 0.00000 -0.00002 0.00002 -0.00000 2.09516 A54 1.92922 -0.00002 0.00012 -0.00011 0.00001 1.92923 A55 2.14354 0.00002 -0.00017 0.00011 -0.00006 2.14348 A56 2.21041 0.00000 0.00005 0.00000 0.00005 2.21046 A57 1.92698 -0.00000 0.00018 -0.00006 0.00012 1.92709 A58 2.10425 0.00000 -0.00029 0.00009 -0.00020 2.10405 A59 2.25195 0.00000 0.00012 -0.00003 0.00009 2.25203 A60 2.06868 -0.00000 0.00009 -0.00004 0.00006 2.06874 A61 2.08425 -0.00000 0.00002 -0.00002 -0.00000 2.08425 A62 2.13026 0.00001 -0.00011 0.00005 -0.00006 2.13020 A63 2.12463 0.00001 0.00017 -0.00007 0.00010 2.12474 A64 2.08902 0.00000 -0.00010 0.00007 -0.00003 2.08898 A65 2.06953 -0.00001 -0.00007 -0.00000 -0.00007 2.06946 A66 2.00297 -0.00001 0.00007 -0.00005 0.00003 2.00300 A67 2.12311 0.00001 -0.00003 0.00003 0.00001 2.12311 A68 2.15710 0.00000 -0.00005 0.00002 -0.00003 2.15707 A69 2.11120 0.00000 0.00003 -0.00001 0.00002 2.11122 A70 2.10075 -0.00000 0.00013 -0.00002 0.00011 2.10086 A71 2.07122 -0.00000 -0.00015 0.00002 -0.00013 2.07109 A72 2.11146 0.00001 0.00010 -0.00001 0.00008 2.11154 A73 2.07514 0.00000 -0.00006 0.00003 -0.00003 2.07510 A74 2.09659 -0.00001 -0.00004 -0.00002 -0.00005 2.09654 A75 2.09259 0.00001 -0.00004 0.00005 0.00000 2.09259 A76 2.09786 -0.00001 0.00001 -0.00004 -0.00002 2.09783 A77 2.09273 -0.00000 0.00003 -0.00001 0.00002 2.09276 A78 2.09229 0.00000 -0.00007 0.00003 -0.00004 2.09224 A79 2.09868 -0.00000 0.00005 -0.00002 0.00002 2.09871 A80 2.09222 -0.00000 0.00002 -0.00000 0.00002 2.09223 A81 2.08930 -0.00001 0.00006 -0.00005 0.00001 2.08930 A82 2.09629 0.00001 -0.00006 0.00004 -0.00001 2.09627 A83 2.09760 0.00000 -0.00000 0.00001 0.00001 2.09761 A84 3.14139 0.00000 0.00000 0.00006 0.00006 3.14145 A85 3.14134 -0.00001 -0.00018 0.00000 -0.00018 3.14116 D1 0.00667 0.00000 -0.00010 0.00020 0.00010 0.00678 D2 3.11197 0.00000 -0.00006 0.00023 0.00017 3.11214 D3 -0.00356 -0.00000 0.00025 -0.00033 -0.00007 -0.00363 D4 3.13435 0.00000 0.00063 -0.00008 0.00055 3.13490 D5 -2.80080 -0.00000 0.00015 0.00006 0.00020 -2.80059 D6 -0.72324 0.00000 0.00017 -0.00001 0.00016 -0.72308 D7 1.40112 0.00001 0.00024 -0.00002 0.00022 1.40134 D8 3.12425 -0.00001 0.00051 -0.00004 0.00047 3.12472 D9 -0.00242 -0.00000 -0.00041 0.00037 -0.00004 -0.00246 D10 -0.98614 0.00000 -0.00005 -0.00013 -0.00017 -0.98631 D11 1.10511 -0.00000 -0.00025 0.00004 -0.00021 1.10490 D12 -3.12245 -0.00000 -0.00024 -0.00001 -0.00025 -3.12271 D13 2.13697 -0.00001 0.00109 -0.00063 0.00046 2.13744 D14 -2.05496 -0.00001 0.00088 -0.00046 0.00042 -2.05454 D15 0.00066 -0.00001 0.00089 -0.00051 0.00038 0.00104 D16 -0.00239 0.00001 0.00018 0.00011 0.00029 -0.00210 D17 -3.13831 0.00000 0.00003 -0.00014 -0.00010 -3.13841 D18 -3.12710 0.00002 -0.00086 0.00057 -0.00029 -3.12739 D19 0.02017 0.00001 -0.00101 0.00032 -0.00068 0.01948 D20 -0.00781 0.00000 -0.00008 -0.00002 -0.00010 -0.00792 D21 -3.11088 -0.00000 -0.00011 -0.00005 -0.00017 -3.11104 D22 0.00508 -0.00000 0.00029 -0.00025 0.00005 0.00512 D23 -3.13400 -0.00000 -0.00005 -0.00009 -0.00014 -3.13414 D24 0.00656 -0.00001 0.00052 -0.00074 -0.00022 0.00635 D25 -3.13941 0.00000 0.00004 0.00009 0.00013 -3.13928 D26 0.00595 -0.00001 0.00013 -0.00052 -0.00039 0.00556 D27 -3.14159 -0.00000 0.00028 -0.00026 0.00002 -3.14157 D28 -0.00798 0.00001 -0.00042 0.00080 0.00038 -0.00759 D29 3.13809 0.00000 0.00007 -0.00004 0.00003 3.13812 D30 -0.92745 -0.00001 -0.00001 -0.00026 -0.00027 -0.92773 D31 1.24889 -0.00000 -0.00011 -0.00015 -0.00026 1.24863 D32 -2.98723 -0.00001 0.00006 -0.00026 -0.00020 -2.98744 D33 -2.99517 0.00000 -0.00020 -0.00012 -0.00032 -2.99549 D34 -0.81883 0.00001 -0.00029 -0.00001 -0.00030 -0.81913 D35 1.22823 0.00001 -0.00013 -0.00012 -0.00025 1.22798 D36 1.16683 -0.00001 -0.00008 -0.00014 -0.00021 1.16661 D37 -2.94001 -0.00000 -0.00017 -0.00002 -0.00020 -2.94021 D38 -0.89295 -0.00000 -0.00001 -0.00014 -0.00014 -0.89310 D39 1.14813 -0.00001 0.00018 -0.00035 -0.00018 1.14796 D40 -0.93850 -0.00000 0.00032 -0.00044 -0.00013 -0.93863 D41 -3.03865 -0.00001 0.00043 -0.00051 -0.00008 -3.03872 D42 -3.08811 -0.00001 0.00032 -0.00046 -0.00013 -3.08824 D43 1.10845 0.00000 0.00046 -0.00055 -0.00009 1.10836 D44 -0.99170 0.00000 0.00058 -0.00061 -0.00003 -0.99174 D45 -0.97766 -0.00001 0.00014 -0.00041 -0.00027 -0.97794 D46 -3.06429 -0.00000 0.00028 -0.00050 -0.00022 -3.06452 D47 1.11874 -0.00000 0.00039 -0.00057 -0.00017 1.11857 D48 -3.10174 -0.00000 0.00020 -0.00046 -0.00026 -3.10200 D49 0.04439 0.00000 0.00050 -0.00066 -0.00016 0.04423 D50 1.12428 -0.00001 0.00018 -0.00049 -0.00032 1.12397 D51 -2.01277 -0.00001 0.00048 -0.00070 -0.00022 -2.01299 D52 -0.99158 -0.00001 0.00035 -0.00052 -0.00017 -0.99175 D53 2.15455 -0.00001 0.00065 -0.00072 -0.00007 2.15448 D54 1.12831 0.00000 -0.00052 0.00027 -0.00024 1.12807 D55 -0.97702 0.00000 -0.00057 0.00031 -0.00027 -0.97729 D56 -3.06332 -0.00000 -0.00050 0.00025 -0.00025 -3.06357 D57 -1.08198 -0.00000 -0.00043 0.00018 -0.00025 -1.08224 D58 3.09587 -0.00000 -0.00049 0.00021 -0.00028 3.09559 D59 1.00957 -0.00000 -0.00041 0.00016 -0.00026 1.00931 D60 -3.12131 0.00000 -0.00069 0.00035 -0.00034 -3.12165 D61 1.05654 0.00000 -0.00074 0.00038 -0.00036 1.05618 D62 -1.02976 0.00000 -0.00067 0.00033 -0.00034 -1.03010 D63 1.96113 0.00000 0.00040 0.00004 0.00044 1.96157 D64 -1.22159 0.00000 0.00044 0.00007 0.00051 -1.22108 D65 -2.13105 0.00000 0.00038 0.00011 0.00049 -2.13057 D66 0.96941 0.00000 0.00042 0.00014 0.00056 0.96996 D67 -0.07567 -0.00000 0.00048 0.00001 0.00049 -0.07518 D68 3.02480 0.00000 0.00051 0.00004 0.00056 3.02535 D69 -0.00154 -0.00000 0.00003 -0.00003 0.00000 -0.00154 D70 3.14114 0.00000 0.00014 -0.00012 0.00003 3.14117 D71 3.13572 -0.00000 -0.00026 0.00016 -0.00009 3.13563 D72 -0.00479 -0.00000 -0.00014 0.00008 -0.00007 -0.00485 D73 -3.14149 -0.00000 -0.00013 0.00010 -0.00004 -3.14153 D74 0.00757 -0.00000 -0.00013 0.00007 -0.00006 0.00751 D75 0.00434 0.00000 0.00014 -0.00009 0.00005 0.00439 D76 -3.12978 -0.00000 0.00015 -0.00012 0.00003 -3.12975 D77 -3.13866 0.00000 0.00016 -0.00010 0.00006 -3.13860 D78 0.00305 0.00000 0.00016 -0.00009 0.00007 0.00312 D79 0.00187 0.00000 0.00005 -0.00001 0.00004 0.00191 D80 -3.13961 0.00000 0.00006 -0.00001 0.00005 -3.13956 D81 -0.00110 -0.00000 -0.00006 0.00005 -0.00001 -0.00111 D82 -3.14133 -0.00000 -0.00000 0.00001 0.00000 -3.14133 D83 3.13289 0.00000 -0.00006 0.00007 0.00001 3.13291 D84 -0.00733 0.00000 -0.00001 0.00003 0.00002 -0.00731 D85 0.00009 0.00000 -0.00036 0.00040 0.00003 0.00012 D86 -3.13743 -0.00000 -0.00078 0.00012 -0.00066 -3.13809 D87 3.13894 0.00000 0.00002 0.00022 0.00024 3.13918 D88 0.00143 -0.00000 -0.00040 -0.00005 -0.00045 0.00097 D89 -3.06907 -0.00001 -0.00517 -0.00049 -0.00566 -3.07473 D90 0.07299 -0.00001 -0.00527 -0.00037 -0.00565 0.06735 D91 0.07537 -0.00001 -0.00556 -0.00031 -0.00587 0.06950 D92 -3.06575 -0.00001 -0.00566 -0.00019 -0.00586 -3.07161 D93 -3.14136 0.00000 -0.00002 0.00003 0.00001 -3.14136 D94 0.00174 0.00000 0.00005 -0.00004 0.00001 0.00175 D95 0.00011 0.00000 -0.00003 0.00002 -0.00001 0.00010 D96 -3.13997 0.00000 0.00005 -0.00005 -0.00000 -3.13997 D97 3.14102 -0.00000 0.00003 -0.00005 -0.00002 3.14100 D98 -0.00210 -0.00000 -0.00005 0.00002 -0.00002 -0.00212 D99 -0.00192 -0.00000 -0.00002 -0.00001 -0.00003 -0.00195 D100 3.13815 0.00000 -0.00010 0.00006 -0.00003 3.13812 D101 -3.13793 -0.00000 -0.00034 0.00003 -0.00031 -3.13824 D102 0.00901 -0.00000 -0.00075 0.00002 -0.00074 0.00827 D103 0.00320 -0.00000 -0.00024 -0.00009 -0.00033 0.00287 D104 -3.13305 -0.00000 -0.00065 -0.00010 -0.00075 -3.13381 D105 3.13872 0.00000 0.00026 -0.00003 0.00024 3.13896 D106 -0.00102 -0.00000 0.00024 -0.00006 0.00019 -0.00083 D107 -0.00241 0.00000 0.00017 0.00009 0.00025 -0.00216 D108 3.14103 0.00000 0.00014 0.00006 0.00020 3.14123 D109 -0.00185 0.00000 0.00014 0.00004 0.00018 -0.00167 D110 -3.14078 -0.00000 -0.00002 0.00000 -0.00002 -3.14080 D111 3.13449 0.00000 0.00054 0.00005 0.00059 3.13509 D112 -0.00444 0.00000 0.00038 0.00002 0.00040 -0.00404 D113 0.00029 -0.00000 0.00001 -0.00004 -0.00002 0.00027 D114 -3.14026 -0.00000 -0.00007 -0.00003 -0.00010 -3.14036 D115 3.14001 0.00000 0.00003 -0.00001 0.00003 3.14004 D116 -0.00054 -0.00000 -0.00005 0.00000 -0.00005 -0.00059 D117 -0.00034 0.00000 0.00004 0.00002 0.00006 -0.00028 D118 -3.14108 -0.00000 -0.00002 -0.00002 -0.00004 -3.14112 D119 3.13861 0.00000 0.00020 0.00005 0.00025 3.13886 D120 -0.00214 0.00000 0.00014 0.00001 0.00015 -0.00199 D121 0.00111 -0.00000 -0.00012 -0.00002 -0.00013 0.00097 D122 -3.14134 -0.00000 -0.00005 0.00002 -0.00003 -3.14137 D123 -3.14152 -0.00000 -0.00003 -0.00002 -0.00006 -3.14158 D124 -0.00078 0.00000 0.00003 0.00001 0.00004 -0.00073 Item Value Threshold Converged? Maximum Force 0.000039 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.021149 0.000006 NO RMS Displacement 0.003180 0.000004 NO Predicted change in Energy=-1.849551D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764094 -1.776172 2.575012 2 9 0 -3.578789 -1.134870 1.744420 3 9 0 -7.048826 -1.130812 -1.421079 4 8 0 -0.881801 0.271337 -1.280580 5 7 0 -2.122376 2.065165 0.708244 6 7 0 1.551267 -1.021154 0.241932 7 7 0 -1.800849 2.768989 -0.413486 8 7 0 -3.445124 3.821141 0.730289 9 7 0 8.666056 1.001197 -1.656462 10 6 0 -1.573378 -0.218206 -0.146272 11 6 0 -0.893375 -1.575728 0.262124 12 6 0 -1.442988 0.810942 1.012750 13 6 0 -3.058200 -0.468077 -0.481506 14 6 0 -0.817810 -2.549062 -0.928714 15 6 0 0.479606 -1.400799 0.872340 16 6 0 -3.987849 -0.909486 0.465446 17 6 0 -3.546701 -0.263910 -1.778195 18 6 0 2.665857 -0.991851 1.063775 19 6 0 -5.327220 -1.139670 0.184581 20 6 0 -4.883461 -0.480939 -2.112521 21 6 0 -3.102733 2.709200 1.370657 22 6 0 2.426145 -1.370224 2.363665 23 6 0 -5.751555 -0.915383 -1.119498 24 6 0 3.960749 -0.571521 0.498053 25 6 0 -2.625178 3.807134 -0.353528 26 6 0 5.144204 -0.596344 1.259205 27 6 0 4.028191 -0.131454 -0.836359 28 6 0 6.353812 -0.193326 0.711611 29 6 0 5.233005 0.273472 -1.395467 30 6 0 6.407284 0.246023 -0.623681 31 6 0 7.652794 0.662243 -1.193317 32 1 0 -1.533300 -2.015700 1.031267 33 1 0 -0.384546 1.025553 1.172960 34 1 0 -1.874065 0.424294 1.935051 35 1 0 -0.168804 -2.148926 -1.708677 36 1 0 -1.810825 -2.721256 -1.350689 37 1 0 -0.414634 -3.510063 -0.598422 38 1 0 -1.072817 1.228359 -1.350330 39 1 0 -2.849512 0.067253 -2.537984 40 1 0 -6.007965 -1.479923 0.955102 41 1 0 -5.248799 -0.319389 -3.120047 42 1 0 -3.523194 2.342221 2.296103 43 1 0 3.115492 -1.429828 3.192720 44 1 0 -2.627246 4.574551 -1.115123 45 1 0 5.127011 -0.937094 2.288453 46 1 0 3.120556 -0.110551 -1.427071 47 1 0 7.258288 -0.218218 1.309199 48 1 0 5.271105 0.611672 -2.425173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467862 0.000000 3 F 8.799259 4.696973 0.000000 4 O 4.665496 4.289731 6.325975 0.000000 5 N 5.154843 3.665382 6.246454 2.951655 0.000000 6 N 2.575453 5.346764 8.760093 3.147760 4.820629 7 N 6.014029 4.801848 6.615509 2.799065 1.362728 8 N 7.242267 5.060472 6.491293 4.818228 2.198545 9 N 9.384037 12.886622 15.860592 9.583086 11.095681 10 C 3.911064 2.904594 5.695482 1.415834 2.499076 11 C 2.852513 3.098872 6.396929 2.406599 3.868535 12 C 3.742330 2.980466 6.412438 2.421872 1.458550 13 C 5.065900 2.381255 4.152965 2.433509 2.951031 14 C 3.921208 4.094947 6.409323 2.842984 5.066815 15 C 1.766616 4.159545 7.874639 3.047052 4.337066 16 C 5.270899 1.361580 3.602436 3.753729 3.519586 17 C 6.310333 3.628831 3.625456 2.763295 3.692650 18 C 2.552587 6.283259 10.028404 4.435935 5.692006 19 C 6.574451 2.343103 2.354177 4.888700 4.562479 20 C 7.452883 4.123807 2.364156 4.155879 4.697121 21 C 6.043293 3.891427 6.173422 4.231403 1.347097 22 C 1.723912 6.041365 10.205718 5.188231 5.935601 23 C 7.539499 3.601542 1.349175 5.014854 5.039369 24 C 3.997943 7.662600 11.189577 5.227259 6.633303 25 C 7.157990 5.452904 6.715031 4.049772 2.101102 26 C 4.723209 8.753060 12.495581 6.596674 7.758245 27 C 4.999688 8.095271 11.137366 4.946472 6.711215 28 C 6.101033 10.030442 13.603600 7.519230 8.771918 29 C 6.319565 9.459918 12.361879 6.115885 7.857315 30 C 6.794594 10.355503 13.549849 7.318669 8.822608 31 C 8.221943 11.747696 14.812311 8.543987 10.056742 32 H 2.778226 2.338477 6.100660 3.316568 4.135796 33 H 3.336883 3.898357 7.469375 2.614567 2.077692 34 H 3.494494 2.318064 6.360827 3.368719 2.063775 35 H 4.399913 4.957841 6.960889 2.559162 5.236078 36 H 4.789000 3.901541 5.474589 3.134265 5.219779 37 H 3.803480 4.598079 7.095781 3.870732 5.975527 38 H 5.273496 4.630575 6.425214 0.978388 2.457549 39 H 6.526798 4.507319 4.507446 2.344057 3.880512 40 H 6.969409 2.577398 2.617538 5.860269 5.265586 41 H 8.408972 5.207397 2.604803 4.775278 5.487845 42 H 5.951453 3.521024 6.189465 4.904913 2.135496 43 H 2.455726 6.855507 11.166464 6.235601 6.769259 44 H 8.090115 6.455998 7.224621 4.646676 3.142703 45 H 4.452101 8.725024 12.729853 7.092539 8.004013 46 H 4.933951 7.482567 10.220435 4.023202 6.064787 47 H 6.797356 10.884480 14.593860 8.556147 9.673254 48 H 7.142604 9.937632 12.482994 6.267708 8.160545 6 7 8 9 10 6 N 0.000000 7 N 5.102101 0.000000 8 N 6.974972 2.262495 0.000000 9 N 7.636362 10.687664 12.662122 0.000000 10 C 3.249436 3.007737 4.537413 10.421786 0.000000 11 C 2.506837 4.489601 5.988054 10.084851 1.572277 12 C 3.593925 2.448706 3.626243 10.457230 1.555468 13 C 4.698557 3.473349 4.473874 11.874235 1.542567 14 C 3.052448 5.432633 7.087634 10.152717 2.572156 15 C 1.300001 4.923510 6.533937 8.898449 2.578921 16 C 5.544748 4.368830 4.769018 12.972066 2.584906 17 C 5.535667 3.756182 4.794835 12.278711 2.561106 18 C 1.385134 6.023095 7.785897 6.882900 4.475919 19 C 6.879747 5.298169 5.333828 14.275312 3.879419 20 C 6.873209 4.790746 5.353342 13.637966 3.858991 21 C 6.070360 2.209444 1.328050 12.271312 3.634516 22 C 2.321425 6.535528 8.005622 7.792404 4.860361 23 C 7.429393 5.448039 5.583547 14.554350 4.346307 24 C 2.464421 6.722047 8.613732 5.408816 5.582701 25 C 6.411680 1.326974 1.359104 11.707386 4.165646 26 C 3.758258 7.896652 9.673183 4.843211 6.873445 27 C 2.844192 6.524499 8.598129 4.844095 5.644583 28 C 4.895950 8.748693 10.589402 3.518683 7.973513 29 C 4.232295 7.527748 9.613257 3.519025 6.937513 30 C 5.092732 8.589702 10.568096 2.595953 8.008395 31 C 6.490176 9.716886 11.697977 1.164514 9.327043 32 H 3.335674 5.005211 6.149339 10.970525 2.149229 33 H 2.967018 2.749962 4.168741 9.482596 2.168094 34 H 4.085202 3.319425 3.931698 11.150154 2.198892 35 H 2.834676 5.341066 7.233570 9.379806 2.853352 36 H 4.090288 5.569671 7.057221 11.122733 2.787877 37 H 3.281102 6.432906 8.043376 10.194599 3.519012 38 H 3.805446 1.944543 4.084034 9.746331 1.947529 39 H 5.317840 3.593406 5.012787 11.586960 2.725856 40 H 7.606647 6.134013 5.892366 15.109703 4.740308 41 H 7.618155 5.362082 5.934840 14.053797 4.728880 42 H 6.425112 3.238900 2.155243 12.884057 4.040144 43 H 3.364664 7.403053 8.756594 7.761005 5.882380 44 H 7.114315 2.106011 2.154552 11.857511 5.001983 45 H 4.120832 8.308475 9.927244 5.643064 7.165186 46 H 2.465245 5.791315 7.951135 5.660493 4.866728 47 H 5.861216 9.693245 11.454893 3.501990 8.950794 48 H 4.859708 7.662469 9.809703 3.502619 7.261475 11 12 13 14 15 11 C 0.000000 12 C 2.561582 0.000000 13 C 2.542901 2.545113 0.000000 14 C 1.539865 3.930618 3.090282 0.000000 15 C 1.512626 2.933918 3.901145 2.499118 0.000000 16 C 3.171906 3.120214 1.398502 3.831584 4.512771 17 C 3.594983 3.656540 1.400614 3.659288 4.952675 18 C 3.694819 4.487234 5.952064 4.304748 2.232394 19 C 4.455911 4.424705 2.458285 4.853926 5.853241 20 C 4.770565 4.824223 2.447846 4.712542 6.206288 21 C 4.946788 2.546809 3.677986 6.177160 5.474811 22 C 3.934198 4.642482 6.243949 4.769974 2.452346 23 C 5.093805 5.107879 2.803797 5.200687 6.559756 24 C 4.962521 5.601472 7.087727 5.364789 3.598076 25 C 5.688003 3.498780 4.298990 6.633148 6.185871 26 C 6.197234 6.740347 8.386057 6.644223 4.749241 27 C 5.245417 5.851590 7.103250 5.416371 4.138036 28 C 7.391534 7.866976 9.491310 7.724785 5.999176 29 C 6.610573 7.117391 8.374323 6.693050 5.526385 30 C 7.576480 8.038893 9.493447 7.752904 6.331467 31 C 8.953425 9.360667 10.793965 9.062760 7.744527 32 H 1.093005 2.828145 2.647440 2.153584 2.110722 33 H 2.802711 1.091798 3.480892 4.169247 2.593128 34 H 2.785772 1.089020 2.835181 4.261182 3.162291 35 H 2.176607 4.217882 3.560872 1.090715 2.764376 36 H 2.180623 4.265861 2.718131 1.092609 3.454206 37 H 2.170572 4.724877 4.031846 1.093236 2.722462 38 H 3.239616 2.428046 2.752180 3.809423 3.776605 39 H 3.790312 3.890899 2.135235 3.682754 4.986834 40 H 5.162212 5.107877 3.433481 5.624014 6.488581 41 H 5.655722 5.730782 3.432599 5.422827 7.065637 42 H 5.138418 2.884279 3.978581 6.453154 5.662129 43 H 4.967966 5.527482 7.248405 5.806011 3.511824 44 H 6.536746 4.482752 5.100518 7.352188 7.021918 45 H 6.384270 6.917219 8.653919 6.949064 4.880448 46 H 4.594753 5.256216 6.260905 4.658908 3.731842 47 H 8.329994 8.766940 10.473727 8.698531 6.894917 48 H 7.071569 7.545731 8.620963 7.021717 6.154843 16 17 18 19 20 16 C 0.000000 17 C 2.375985 0.000000 18 C 6.681062 6.870412 0.000000 19 C 1.387727 2.791002 8.042644 0.000000 20 C 2.762551 1.394921 8.206222 2.430540 0.000000 21 C 3.833762 4.353362 6.860655 4.600970 5.047822 22 C 6.704836 7.352130 1.374897 8.057061 8.617273 23 C 2.371232 2.391586 8.696284 1.389599 1.388677 24 C 7.955847 7.850970 1.474267 9.310609 9.221895 25 C 4.977359 4.410474 7.282449 5.662284 5.155722 26 C 9.171831 9.212390 2.517304 10.540433 10.579976 27 C 8.158242 7.634368 2.491334 9.464805 9.009343 28 C 10.369350 10.209028 3.789811 11.731148 11.590286 29 C 9.480851 8.804459 3.773481 10.770881 10.169866 30 C 10.515711 10.033680 4.286970 11.843649 11.411662 31 C 11.862815 11.252933 5.718394 13.176731 12.621786 32 H 2.751122 3.875000 4.322296 3.984738 4.843807 33 H 4.150752 4.513452 3.658798 5.485901 5.770973 34 H 2.899447 4.130318 4.834820 4.175453 5.124329 35 H 4.565975 3.868889 4.130450 5.586795 5.017296 36 H 3.364564 3.038844 5.372259 4.150121 3.878208 37 H 4.545622 4.662533 4.312043 5.510477 5.607004 38 H 4.045347 2.920622 4.973421 5.105238 4.245426 39 H 3.357145 1.083060 6.671857 3.874024 2.149065 40 H 2.155466 3.873942 8.688223 1.083000 3.416546 41 H 3.846294 2.168130 8.977659 3.405815 1.083827 42 H 3.760427 4.836566 7.137158 4.453829 5.408930 43 H 7.626679 8.393698 2.219550 8.967301 9.645165 44 H 5.867206 4.969483 7.984320 6.452241 5.625237 45 H 9.295417 9.603336 2.749565 10.665752 10.944687 46 H 7.399279 6.678257 2.680998 8.661491 8.041847 47 H 11.298909 11.237520 4.663599 12.669209 12.617418 48 H 9.818239 8.884757 4.640189 11.054524 10.217962 21 22 23 24 25 21 C 0.000000 22 C 6.942352 0.000000 23 C 5.133686 8.900229 0.000000 24 C 7.836922 2.544297 9.852084 0.000000 25 C 2.099126 7.726839 5.715165 7.954386 0.000000 26 C 8.885437 3.034233 11.156951 1.407314 9.074956 27 C 7.986883 3.786986 9.815199 1.406721 7.746801 28 C 9.913891 4.420513 12.264347 2.432156 9.887389 29 C 9.114205 4.971044 11.052153 2.432707 8.678909 30 C 10.024223 5.233160 12.224241 2.812863 9.712872 31 C 11.244792 6.640851 13.497070 4.244302 10.781108 32 H 4.990289 4.227189 4.861086 5.705659 6.084016 33 H 3.203480 3.880401 6.150396 4.678434 3.884300 34 H 2.654988 4.679296 5.114678 6.091114 4.152755 35 H 6.456906 4.891227 5.747684 4.940756 6.583682 36 H 6.210041 5.794275 4.340965 6.430418 6.654125 37 H 7.055663 4.628487 5.957064 5.383425 7.647735 38 H 3.703676 5.726179 5.151651 5.656224 3.170729 39 H 4.724561 7.343368 3.376319 7.483663 4.336921 40 H 5.114863 8.551625 2.165275 10.020447 6.411609 41 H 5.826181 9.491055 2.147131 9.897980 5.618293 42 H 1.080699 7.012948 5.219569 8.229962 3.157997 43 H 7.688810 1.079854 9.873419 2.951674 8.541484 44 H 3.143998 8.542779 6.316700 8.513875 1.081184 45 H 9.048010 2.736409 11.399903 2.167796 9.464893 46 H 7.382926 4.054462 8.913849 2.150470 7.036634 47 H 10.766814 5.078250 13.252947 3.414168 10.800510 48 H 9.430223 5.912248 11.204272 3.415000 8.766640 26 27 28 29 30 26 C 0.000000 27 C 2.419297 0.000000 28 C 1.387600 2.794379 0.000000 29 C 2.794951 1.388576 2.431848 0.000000 30 C 2.418722 2.418224 1.406731 1.405467 0.000000 31 C 3.727188 3.727616 2.459289 2.459143 1.431439 32 H 6.830489 6.161865 8.101219 7.544019 8.420636 33 H 5.762384 4.984805 6.863234 6.222486 7.068561 34 H 7.124224 6.544173 8.341236 7.850194 8.669466 35 H 6.280676 4.737710 7.226803 5.928377 7.082227 36 H 7.726527 6.408254 8.792315 7.654145 8.767588 37 H 6.545320 5.586618 7.650410 6.844431 7.787643 38 H 6.985024 5.304105 7.837576 6.377871 7.579242 39 H 8.874599 7.087864 9.763654 8.165474 9.454353 40 H 11.191249 10.283586 12.430935 11.617185 12.633680 41 H 11.281359 9.555789 12.219578 10.639262 11.933810 42 H 9.210543 8.541358 10.319634 9.725144 10.560946 43 H 2.923841 4.330389 4.262810 5.332593 5.311241 44 H 9.631771 8.155920 10.330973 8.964453 10.029975 45 H 1.084323 3.408946 2.131821 3.879171 3.394023 46 H 3.398121 1.083134 3.877468 2.147304 3.402229 47 H 2.148216 3.878721 1.084347 3.414491 2.162349 48 H 3.879439 2.149744 3.414628 1.084493 2.161012 31 32 33 34 35 31 C 0.000000 32 H 9.823668 0.000000 33 H 8.386304 3.254064 0.000000 34 H 10.030172 2.624218 1.777909 0.000000 35 H 8.327404 3.063803 4.292749 4.775577 0.000000 36 H 10.051513 2.499709 4.737262 4.549129 1.775373 37 H 9.101946 2.477987 4.869344 4.901795 1.773637 38 H 8.745365 4.050675 2.623325 3.475953 3.514500 39 H 10.604743 4.337126 4.556918 4.592060 3.575668 40 H 13.993603 4.507271 6.160172 4.655693 6.452836 41 H 13.081552 5.823729 6.625688 6.123391 5.580818 42 H 11.827978 4.954893 3.584156 2.555079 6.889165 43 H 6.648397 5.160077 4.728488 5.469478 5.943685 44 H 10.999613 7.016774 4.781256 5.205331 7.183411 45 H 4.589137 6.863209 5.955969 7.140962 6.744719 46 H 4.603589 5.597445 4.509616 6.044515 3.879970 47 H 2.682058 8.977761 7.744575 9.176294 8.246024 48 H 2.681878 8.071554 6.715969 8.372581 6.142221 36 37 38 39 40 36 H 0.000000 37 H 1.771291 0.000000 38 H 4.017974 4.842645 0.000000 39 H 3.203798 4.742122 2.432147 0.000000 40 H 4.947077 6.149818 6.083215 4.956938 0.000000 41 H 4.551841 6.317289 4.792312 2.498973 4.304650 42 H 6.470711 7.231227 4.532274 5.384953 4.751963 43 H 6.824878 5.582287 6.726603 8.406158 9.393983 44 H 7.345123 8.397834 3.697103 4.731772 7.236833 45 H 8.034933 6.757517 7.507848 9.377000 11.227652 46 H 5.580334 4.974023 4.402606 6.075151 9.533091 47 H 9.776963 8.564403 8.864140 10.818962 13.330820 48 H 7.900421 7.256262 6.463817 8.139628 11.959032 41 42 43 44 45 41 H 0.000000 42 H 6.276668 0.000000 43 H 10.537812 7.687941 0.000000 44 H 5.902789 4.174024 9.358906 0.000000 45 H 11.717118 9.250946 2.259799 10.104012 0.000000 46 H 8.541422 8.001095 4.804475 7.421908 4.302807 47 H 13.268598 11.125204 4.709395 11.250411 2.453174 48 H 10.583861 10.130396 6.354140 8.933341 4.963638 46 47 48 46 H 0.000000 47 H 4.961813 0.000000 48 H 2.478442 4.310817 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689463 0.0620957 0.0589364 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2607233326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000045 -0.000164 -0.000049 Rot= 1.000000 -0.000121 -0.000009 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 238. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2264 2097. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 931. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1480 492. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -1795.44360410 A.U. after 7 cycles NFock= 7 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 -0.000013279 0.000015112 -0.000057614 2 9 0.000004489 0.000001367 -0.000012105 3 9 -0.000039760 -0.000004937 -0.000007501 4 8 0.000003252 0.000015540 -0.000023147 5 7 -0.000007305 0.000056514 0.000115617 6 7 0.000005813 0.000002499 0.000032652 7 7 0.000021939 0.000034372 -0.000024139 8 7 0.000058059 -0.000011187 -0.000010081 9 7 -0.000050531 -0.000016573 0.000022329 10 6 -0.000036770 -0.000061340 0.000065623 11 6 -0.000001881 0.000044459 -0.000033786 12 6 -0.000009549 -0.000020292 -0.000048807 13 6 0.000006709 0.000017794 -0.000080849 14 6 -0.000002468 -0.000006404 -0.000010222 15 6 0.000008238 -0.000022128 0.000051136 16 6 0.000016132 -0.000014260 0.000055604 17 6 0.000020179 0.000007329 0.000019703 18 6 -0.000004949 0.000012188 -0.000007038 19 6 -0.000043670 -0.000000299 -0.000033285 20 6 -0.000042864 -0.000009689 0.000006909 21 6 -0.000012959 -0.000076657 -0.000030013 22 6 0.000010108 -0.000019915 0.000008387 23 6 0.000080574 0.000011976 0.000018177 24 6 0.000010192 -0.000006279 -0.000007504 25 6 -0.000036382 -0.000003072 -0.000016760 26 6 0.000010511 0.000019249 -0.000031626 27 6 -0.000005073 -0.000003717 0.000000225 28 6 -0.000051725 -0.000009318 -0.000013564 29 6 0.000012462 -0.000006294 0.000032151 30 6 -0.000004407 -0.000001570 -0.000000447 31 6 0.000070456 0.000034085 -0.000035465 32 1 0.000005942 -0.000018705 0.000017612 33 1 0.000002897 0.000005825 -0.000007177 34 1 -0.000010670 -0.000001246 0.000009275 35 1 -0.000004198 0.000003601 0.000008192 36 1 -0.000005052 -0.000001194 -0.000010510 37 1 0.000001154 -0.000004975 -0.000009082 38 1 0.000005182 0.000016110 -0.000000940 39 1 0.000007659 0.000005844 0.000005362 40 1 0.000006572 -0.000002997 0.000003520 41 1 0.000003374 0.000004186 0.000003585 42 1 -0.000001616 0.000007524 0.000021128 43 1 0.000012660 -0.000003568 -0.000004973 44 1 -0.000002122 0.000008724 0.000005786 45 1 -0.000003942 -0.000006647 0.000020676 46 1 -0.000000761 0.000003545 -0.000003085 47 1 0.000008204 -0.000000506 0.000003837 48 1 -0.000000829 0.000005926 -0.000007765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115617 RMS 0.000026517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058758 RMS 0.000012263 Search for a local minimum. Step number 13 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.14D-07 DEPred=-1.85D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.19D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00242 0.00353 0.00424 0.00649 Eigenvalues --- 0.00721 0.00959 0.01177 0.01459 0.01571 Eigenvalues --- 0.01627 0.01741 0.01750 0.01905 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02365 0.02439 0.02448 0.02899 0.03212 Eigenvalues --- 0.03760 0.04098 0.04831 0.05054 0.05290 Eigenvalues --- 0.05511 0.05564 0.05631 0.05843 0.06146 Eigenvalues --- 0.06874 0.07702 0.08308 0.09370 0.12858 Eigenvalues --- 0.14728 0.15941 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16012 Eigenvalues --- 0.16028 0.16100 0.16108 0.16318 0.17118 Eigenvalues --- 0.17662 0.18972 0.19312 0.21938 0.22273 Eigenvalues --- 0.22618 0.23089 0.23471 0.23723 0.24147 Eigenvalues --- 0.24429 0.24628 0.24828 0.24978 0.25001 Eigenvalues --- 0.25033 0.25340 0.25652 0.25695 0.26244 Eigenvalues --- 0.26924 0.27206 0.28253 0.28521 0.29867 Eigenvalues --- 0.30851 0.32149 0.33200 0.33592 0.34425 Eigenvalues --- 0.34522 0.34659 0.34672 0.34871 0.35140 Eigenvalues --- 0.35277 0.35435 0.35443 0.35529 0.35599 Eigenvalues --- 0.35631 0.35691 0.35788 0.35937 0.36037 Eigenvalues --- 0.37047 0.40020 0.40924 0.41159 0.41794 Eigenvalues --- 0.42409 0.43261 0.43459 0.44994 0.45557 Eigenvalues --- 0.46130 0.46474 0.46722 0.47008 0.47076 Eigenvalues --- 0.47352 0.48057 0.48453 0.48998 0.51135 Eigenvalues --- 0.52195 0.53404 0.54534 0.57150 0.61417 Eigenvalues --- 0.63228 0.70599 1.30242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.10166469D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.53781 0.35180 -0.71029 -0.50174 0.03990 RFO-DIIS coefs: 0.28252 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00280141 RMS(Int)= 0.00000367 Iteration 2 RMS(Cart)= 0.00000613 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33842 -0.00004 0.00031 -0.00017 0.00014 3.33856 R2 3.25772 0.00001 -0.00015 0.00008 -0.00007 3.25765 R3 2.57301 -0.00001 0.00002 -0.00001 0.00001 2.57303 R4 2.54957 0.00004 -0.00001 0.00003 0.00002 2.54960 R5 2.67554 0.00004 -0.00012 0.00008 -0.00004 2.67550 R6 1.84889 0.00001 -0.00006 0.00005 -0.00001 1.84888 R7 2.57518 0.00006 -0.00010 0.00007 -0.00003 2.57515 R8 2.75626 0.00000 -0.00004 0.00005 0.00001 2.75627 R9 2.54565 -0.00005 0.00003 -0.00004 -0.00001 2.54563 R10 2.45665 -0.00001 -0.00003 -0.00001 -0.00004 2.45660 R11 2.61752 -0.00002 0.00016 -0.00007 0.00009 2.61761 R12 2.50762 -0.00001 -0.00004 0.00001 -0.00002 2.50759 R13 2.50965 0.00001 0.00006 -0.00003 0.00003 2.50968 R14 2.56834 -0.00002 0.00013 -0.00008 0.00005 2.56838 R15 2.20061 -0.00006 0.00005 -0.00004 0.00001 2.20062 R16 2.97117 -0.00000 0.00000 -0.00004 -0.00003 2.97114 R17 2.93941 -0.00001 -0.00001 0.00005 0.00004 2.93944 R18 2.91503 -0.00002 -0.00004 -0.00000 -0.00004 2.91499 R19 2.90992 0.00001 -0.00008 0.00006 -0.00002 2.90990 R20 2.85845 0.00002 -0.00009 0.00006 -0.00003 2.85842 R21 2.06548 0.00002 -0.00003 0.00003 0.00000 2.06548 R22 2.06320 0.00000 -0.00001 0.00001 0.00000 2.06320 R23 2.05795 0.00001 -0.00002 0.00002 0.00000 2.05795 R24 2.64279 0.00002 -0.00015 0.00007 -0.00008 2.64271 R25 2.64678 -0.00003 0.00012 -0.00007 0.00005 2.64683 R26 2.06115 -0.00001 0.00004 -0.00003 0.00002 2.06117 R27 2.06473 0.00001 -0.00000 0.00001 0.00001 2.06474 R28 2.06592 0.00000 0.00001 -0.00000 0.00001 2.06592 R29 2.62242 0.00002 0.00005 -0.00000 0.00005 2.62247 R30 2.63602 0.00002 -0.00007 0.00004 -0.00003 2.63599 R31 2.04669 0.00000 -0.00001 0.00001 -0.00000 2.04669 R32 2.59818 -0.00000 -0.00002 0.00001 -0.00001 2.59817 R33 2.78596 -0.00000 -0.00006 0.00003 -0.00003 2.78593 R34 2.62596 -0.00002 -0.00005 0.00000 -0.00005 2.62591 R35 2.04657 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62422 -0.00002 0.00009 -0.00004 0.00005 2.62427 R37 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04223 0.00001 -0.00002 0.00002 -0.00000 2.04222 R39 2.04063 0.00001 -0.00002 0.00001 -0.00001 2.04062 R40 2.65944 -0.00002 0.00005 -0.00003 0.00002 2.65946 R41 2.65832 -0.00001 -0.00004 0.00003 -0.00001 2.65830 R42 2.04314 0.00001 -0.00001 0.00000 -0.00000 2.04314 R43 2.62218 -0.00002 0.00008 -0.00007 0.00002 2.62220 R44 2.04907 0.00002 -0.00006 0.00005 -0.00001 2.04907 R45 2.62403 0.00000 0.00002 -0.00001 0.00001 2.62404 R46 2.04683 0.00000 0.00001 -0.00001 0.00000 2.04683 R47 2.65834 -0.00001 -0.00004 0.00002 -0.00002 2.65832 R48 2.04912 0.00001 -0.00004 0.00003 -0.00001 2.04911 R49 2.65595 -0.00001 0.00003 -0.00002 0.00000 2.65595 R50 2.04939 0.00001 -0.00005 0.00003 -0.00002 2.04938 R51 2.70503 0.00003 -0.00004 0.00004 -0.00000 2.70503 A1 1.55786 0.00001 -0.00006 0.00004 -0.00003 1.55783 A2 1.87545 0.00001 0.00003 0.00004 0.00007 1.87552 A3 2.10143 -0.00002 -0.00014 0.00006 -0.00008 2.10135 A4 1.90663 0.00001 0.00002 -0.00002 0.00000 1.90663 A5 2.27502 0.00001 0.00012 -0.00005 0.00008 2.27510 A6 1.96254 0.00002 -0.00002 0.00005 0.00002 1.96256 A7 1.79292 -0.00000 0.00003 -0.00002 0.00001 1.79293 A8 1.79297 0.00004 -0.00007 0.00004 -0.00004 1.79293 A9 1.87065 0.00000 0.00012 -0.00009 0.00003 1.87068 A10 1.90419 -0.00001 -0.00001 0.00009 0.00008 1.90427 A11 1.93058 0.00000 -0.00003 0.00003 -0.00000 1.93058 A12 1.91927 0.00001 -0.00006 -0.00000 -0.00006 1.91921 A13 1.91017 -0.00000 -0.00002 -0.00001 -0.00003 1.91014 A14 1.92815 -0.00000 0.00000 -0.00002 -0.00002 1.92813 A15 1.94562 -0.00001 0.00009 -0.00008 0.00002 1.94563 A16 1.97959 0.00001 -0.00002 0.00003 0.00001 1.97961 A17 1.85159 0.00001 -0.00012 0.00010 -0.00002 1.85157 A18 1.91828 0.00001 -0.00004 0.00005 0.00002 1.91830 A19 1.89493 0.00000 -0.00008 0.00003 -0.00004 1.89489 A20 1.86930 -0.00001 0.00015 -0.00014 0.00001 1.86931 A21 1.95448 0.00001 -0.00017 0.00021 0.00004 1.95451 A22 1.88933 -0.00001 -0.00008 0.00003 -0.00005 1.88928 A23 1.87312 -0.00000 0.00023 -0.00020 0.00003 1.87315 A24 1.89722 0.00000 -0.00006 0.00006 0.00000 1.89722 A25 1.94225 -0.00000 0.00015 -0.00014 0.00001 1.94226 A26 1.90632 0.00001 -0.00008 0.00004 -0.00004 1.90628 A27 2.14580 -0.00004 0.00023 -0.00019 0.00003 2.14583 A28 2.10983 0.00003 -0.00013 0.00012 -0.00001 2.10982 A29 2.02755 0.00002 -0.00009 0.00007 -0.00002 2.02753 A30 1.92871 -0.00001 0.00017 -0.00010 0.00007 1.92878 A31 1.93231 0.00001 -0.00001 0.00002 0.00001 1.93232 A32 1.91781 0.00001 -0.00004 0.00005 0.00001 1.91782 A33 1.89909 0.00000 -0.00004 0.00001 -0.00004 1.89905 A34 1.89556 0.00000 -0.00007 0.00002 -0.00004 1.89552 A35 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-0.00008 -0.00022 -0.00030 -3.03902 D42 -3.08824 -0.00000 -0.00025 -0.00007 -0.00032 -3.08856 D43 1.10836 0.00000 -0.00001 -0.00027 -0.00028 1.10808 D44 -0.99174 -0.00001 0.00003 -0.00028 -0.00025 -0.99198 D45 -0.97794 -0.00000 -0.00031 -0.00010 -0.00041 -0.97835 D46 -3.06452 0.00001 -0.00007 -0.00030 -0.00037 -3.06489 D47 1.11857 -0.00000 -0.00003 -0.00031 -0.00034 1.11823 D48 -3.10200 0.00000 -0.00039 0.00001 -0.00038 -3.10238 D49 0.04423 0.00000 -0.00022 -0.00015 -0.00037 0.04386 D50 1.12397 -0.00000 -0.00051 0.00011 -0.00040 1.12357 D51 -2.01299 -0.00000 -0.00034 -0.00005 -0.00039 -2.01338 D52 -0.99175 -0.00001 -0.00043 0.00013 -0.00029 -0.99204 D53 2.15448 -0.00001 -0.00026 -0.00003 -0.00028 2.15419 D54 1.12807 0.00000 -0.00044 0.00034 -0.00011 1.12796 D55 -0.97729 0.00000 -0.00049 0.00038 -0.00011 -0.97740 D56 -3.06357 -0.00000 -0.00045 0.00034 -0.00012 -3.06368 D57 -1.08224 -0.00001 -0.00046 0.00031 -0.00015 -1.08239 D58 3.09559 -0.00000 -0.00051 0.00036 -0.00015 3.09544 D59 1.00931 -0.00001 -0.00047 0.00031 -0.00016 1.00916 D60 -3.12165 0.00001 -0.00058 0.00043 -0.00015 -3.12180 D61 1.05618 0.00001 -0.00063 0.00048 -0.00015 1.05602 D62 -1.03010 0.00000 -0.00059 0.00043 -0.00016 -1.03026 D63 1.96157 0.00000 0.00049 -0.00008 0.00041 1.96199 D64 -1.22108 0.00001 0.00060 -0.00014 0.00046 -1.22062 D65 -2.13057 -0.00000 0.00057 -0.00011 0.00046 -2.13011 D66 0.96996 -0.00000 0.00068 -0.00017 0.00051 0.97047 D67 -0.07518 -0.00000 0.00055 -0.00013 0.00042 -0.07475 D68 3.02535 -0.00000 0.00066 -0.00018 0.00047 3.02583 D69 -0.00154 -0.00000 0.00003 -0.00003 -0.00000 -0.00154 D70 3.14117 -0.00000 0.00008 -0.00008 -0.00000 3.14117 D71 3.13563 0.00000 -0.00014 0.00013 -0.00001 3.13562 D72 -0.00485 0.00000 -0.00008 0.00007 -0.00001 -0.00487 D73 -3.14153 0.00000 -0.00009 0.00009 0.00000 -3.14153 D74 0.00751 -0.00000 -0.00010 0.00008 -0.00002 0.00748 D75 0.00439 -0.00000 0.00007 -0.00006 0.00001 0.00441 D76 -3.12975 -0.00000 0.00005 -0.00007 -0.00002 -3.12977 D77 -3.13860 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0.00000 -0.00000 -0.00002 -0.00002 0.00008 D96 -3.13997 -0.00000 -0.00001 -0.00001 -0.00001 -3.13999 D97 3.14100 -0.00000 -0.00003 0.00003 0.00000 3.14100 D98 -0.00212 0.00000 -0.00002 0.00002 -0.00000 -0.00212 D99 -0.00195 -0.00000 -0.00005 0.00004 -0.00001 -0.00196 D100 3.13812 0.00000 -0.00005 0.00003 -0.00001 3.13811 D101 -3.13824 -0.00000 -0.00028 -0.00001 -0.00029 -3.13854 D102 0.00827 -0.00000 -0.00067 -0.00001 -0.00067 0.00760 D103 0.00287 -0.00000 -0.00027 -0.00002 -0.00029 0.00258 D104 -3.13381 -0.00000 -0.00065 -0.00001 -0.00067 -3.13447 D105 3.13896 0.00000 0.00021 0.00002 0.00023 3.13919 D106 -0.00083 -0.00000 0.00018 -0.00001 0.00017 -0.00066 D107 -0.00216 0.00000 0.00020 0.00002 0.00022 -0.00194 D108 3.14123 0.00000 0.00017 0.00000 0.00017 3.14140 D109 -0.00167 0.00000 0.00014 0.00002 0.00016 -0.00151 D110 -3.14080 -0.00000 -0.00002 -0.00001 -0.00003 -3.14083 D111 3.13509 0.00000 0.00052 0.00001 0.00054 3.13562 D112 -0.00404 0.00000 0.00036 -0.00002 0.00035 -0.00370 D113 0.00027 -0.00000 -0.00000 -0.00003 -0.00003 0.00024 D114 -3.14036 -0.00000 -0.00008 -0.00001 -0.00009 -3.14045 D115 3.14004 -0.00000 0.00003 -0.00000 0.00002 3.14006 D116 -0.00059 0.00000 -0.00005 0.00002 -0.00004 -0.00063 D117 -0.00028 -0.00000 0.00006 -0.00002 0.00004 -0.00024 D118 -3.14112 -0.00000 -0.00002 -0.00003 -0.00006 -3.14118 D119 3.13886 0.00000 0.00022 0.00001 0.00022 3.13908 D120 -0.00199 0.00000 0.00013 -0.00000 0.00013 -0.00185 D121 0.00097 -0.00000 -0.00013 0.00003 -0.00010 0.00087 D122 -3.14137 0.00000 -0.00005 0.00004 -0.00001 -3.14138 D123 -3.14158 -0.00000 -0.00005 0.00001 -0.00004 3.14156 D124 -0.00073 0.00000 0.00003 0.00002 0.00005 -0.00069 Item Value Threshold Converged? Maximum Force 0.000059 0.000002 NO RMS Force 0.000012 0.000001 NO Maximum Displacement 0.018535 0.000006 NO RMS Displacement 0.002801 0.000004 NO Predicted change in Energy=-1.464959D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764094 -1.777920 2.574057 2 9 0 -3.578486 -1.136335 1.743998 3 9 0 -7.049105 -1.130195 -1.420896 4 8 0 -0.882052 0.271747 -1.280549 5 7 0 -2.121927 2.065035 0.709080 6 7 0 1.551133 -1.021003 0.241512 7 7 0 -1.799523 2.769481 -0.411989 8 7 0 -3.444344 3.821279 0.731353 9 7 0 8.666062 1.001234 -1.656459 10 6 0 -1.573486 -0.218184 -0.146350 11 6 0 -0.893516 -1.575868 0.261489 12 6 0 -1.442965 0.810464 1.013126 13 6 0 -3.058333 -0.467903 -0.481488 14 6 0 -0.818183 -2.548824 -0.929658 15 6 0 0.479528 -1.401248 0.871607 16 6 0 -3.987784 -0.910045 0.465255 17 6 0 -3.547079 -0.262829 -1.777970 18 6 0 2.665766 -0.992181 1.063393 19 6 0 -5.327219 -1.140114 0.184470 20 6 0 -4.883870 -0.479692 -2.112215 21 6 0 -3.102658 2.708797 1.371189 22 6 0 2.426083 -1.371776 2.362924 23 6 0 -5.751789 -0.914913 -1.119344 24 6 0 3.960622 -0.571472 0.497913 25 6 0 -2.623772 3.807675 -0.352025 26 6 0 5.143087 -0.591042 1.260771 27 6 0 4.029106 -0.136367 -0.838066 28 6 0 6.352725 -0.188053 0.713200 29 6 0 5.233935 0.268553 -1.397160 30 6 0 6.407236 0.246147 -0.623723 31 6 0 7.652768 0.662374 -1.193303 32 1 0 -1.533397 -2.016063 1.030542 33 1 0 -0.384487 1.024729 1.173556 34 1 0 -1.874225 0.423549 1.935231 35 1 0 -0.169361 -2.148486 -1.709683 36 1 0 -1.811285 -2.720921 -1.351482 37 1 0 -0.414907 -3.509923 -0.599763 38 1 0 -1.072671 1.228884 -1.349734 39 1 0 -2.850091 0.068944 -2.537674 40 1 0 -6.007761 -1.480952 0.954910 41 1 0 -5.249368 -0.317437 -3.119568 42 1 0 -3.523773 2.341315 2.296136 43 1 0 3.115483 -1.432544 3.191846 44 1 0 -2.625174 4.575586 -1.113120 45 1 0 5.125137 -0.927286 2.291484 46 1 0 3.122245 -0.119347 -1.430090 47 1 0 7.256388 -0.208862 1.312162 48 1 0 5.272792 0.602808 -2.428116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467509 0.000000 3 F 8.799164 4.696998 0.000000 4 O 4.665718 4.289678 6.325953 0.000000 5 N 5.155150 3.666250 6.246869 2.951575 0.000000 6 N 2.575485 5.346378 8.760115 3.147739 4.820127 7 N 6.013939 4.802956 6.616909 2.799076 1.362711 8 N 7.242758 5.061756 6.491808 4.817911 2.198562 9 N 9.384139 12.886477 15.860800 9.583316 11.095412 10 C 3.911224 2.904555 5.695492 1.415811 2.499127 11 C 2.852449 3.098401 6.396900 2.406594 3.868528 12 C 3.742640 2.980713 6.412443 2.421938 1.458555 13 C 5.065911 2.381208 4.152997 2.433471 2.951285 14 C 3.920958 4.094244 6.409229 2.843031 5.066844 15 C 1.766691 4.159173 7.874602 3.047062 4.336946 16 C 5.270731 1.361586 3.602460 3.753670 3.520224 17 C 6.310456 3.628809 3.625467 2.763253 3.692618 18 C 2.552616 6.282889 10.028433 4.436056 5.691583 19 C 6.574270 2.343120 2.354186 4.888675 4.563123 20 C 7.452922 4.123784 2.364174 4.155825 4.697198 21 C 6.043947 3.892356 6.173171 4.231078 1.347090 22 C 1.723873 6.040973 10.205629 5.188432 5.935594 23 C 7.539412 3.601528 1.349188 5.014827 5.039754 24 C 3.997960 7.662242 11.189642 5.227374 6.632735 25 C 7.158105 5.454175 6.716295 4.049509 2.101091 26 C 4.723238 8.751954 12.495262 6.595833 7.754969 27 C 4.999758 8.095829 11.137960 4.947911 6.713795 28 C 6.101087 10.029494 13.603347 7.518541 8.769046 29 C 6.319659 9.460409 12.362448 6.117099 7.859535 30 C 6.794681 10.355288 13.550015 7.318866 8.822207 31 C 8.222036 11.747517 14.812501 8.544200 10.056400 32 H 2.778060 2.337805 6.100602 3.316545 4.135828 33 H 3.336987 3.898363 7.469406 2.614801 2.077661 34 H 3.495039 2.318256 6.360589 3.368782 2.063802 35 H 4.399896 4.957267 6.960689 2.559221 5.236094 36 H 4.788704 3.900757 5.474485 3.134417 5.219941 37 H 3.803026 4.597322 7.095770 3.870752 5.975546 38 H 5.273586 4.630826 6.425581 0.978383 2.457397 39 H 6.527100 4.507324 4.507422 2.344071 3.880208 40 H 6.969063 2.577362 2.617610 5.860215 5.266323 41 H 8.409049 5.207372 2.604826 4.775205 5.487769 42 H 5.952406 3.521633 6.188350 4.904536 2.135474 43 H 2.455601 6.855160 11.166363 6.235961 6.769613 44 H 8.090084 6.457397 7.226468 4.646454 3.142696 45 H 4.452204 8.723330 12.729301 7.091080 7.998620 46 H 4.934059 7.483909 10.221461 4.026128 6.070330 47 H 6.797367 10.883069 14.593341 8.554961 9.668874 48 H 7.142686 9.938625 12.483867 6.269658 8.164678 6 7 8 9 10 6 N 0.000000 7 N 5.101150 0.000000 8 N 6.974413 2.262508 0.000000 9 N 7.636358 10.686622 12.661606 0.000000 10 C 3.249339 3.007956 4.537371 10.421889 0.000000 11 C 2.506907 4.489597 5.988046 10.084915 1.572259 12 C 3.593645 2.448639 3.626282 10.457319 1.555486 13 C 4.698492 3.474204 4.474044 11.874358 1.542545 14 C 3.052791 5.432806 7.087587 10.152934 2.572147 15 C 1.299978 4.923075 6.533852 8.898449 2.578903 16 C 5.544545 4.370006 4.769859 12.972066 2.584873 17 C 5.535784 3.756962 4.794496 12.278984 2.561102 18 C 1.385181 6.022098 7.785442 6.882939 4.475915 19 C 6.879620 5.299560 5.334765 14.275374 3.879421 20 C 6.873305 4.791774 5.353173 13.638238 3.858971 21 C 6.070037 2.209427 1.328065 12.271317 3.634351 22 C 2.321416 6.534976 8.005733 7.792558 4.860431 23 C 7.429392 5.449359 5.583985 14.554537 4.346305 24 C 2.464439 6.720801 8.613030 5.408872 5.582673 25 C 6.410791 1.326961 1.359130 11.706324 4.165686 26 C 3.758443 7.892470 9.669170 4.843235 6.872509 27 C 2.844015 6.526746 8.601075 4.844096 5.645725 28 C 4.896078 8.744840 10.585729 3.518695 7.972739 29 C 4.232166 7.529591 9.615870 3.519028 6.938474 30 C 5.092743 8.588535 10.567470 2.595958 8.008459 31 C 6.490178 9.715769 11.697388 1.164519 9.327125 32 H 3.335722 5.005313 6.149455 10.970553 2.149198 33 H 2.966539 2.749626 4.168808 9.482720 2.168111 34 H 4.085156 3.319400 3.931814 11.150409 2.198919 35 H 2.835221 5.341146 7.233413 9.380207 2.853356 36 H 4.090624 5.570216 7.057298 11.123051 2.787935 37 H 3.281429 6.432989 8.043375 10.194663 3.519011 38 H 3.805050 1.944510 4.083659 9.746221 1.947551 39 H 5.318142 3.593763 5.011955 11.587385 2.725911 40 H 7.606403 6.135459 5.893617 15.109652 4.740268 41 H 7.618312 5.362973 5.934364 14.054138 4.728846 42 H 6.425055 3.238874 2.155260 12.884522 4.039850 43 H 3.364674 7.402833 8.757169 7.761332 5.882572 44 H 7.113254 2.106015 2.154554 11.855937 5.002092 45 H 4.121246 8.302154 9.920629 5.643013 7.163617 46 H 2.464879 5.797039 7.957415 5.660464 4.869050 47 H 5.861382 9.687764 11.449238 3.502032 8.949527 48 H 4.859467 7.666608 9.814747 3.502639 7.263058 11 12 13 14 15 11 C 0.000000 12 C 2.561530 0.000000 13 C 2.542840 2.545095 0.000000 14 C 1.539854 3.930595 3.090204 0.000000 15 C 1.512608 2.933884 3.901084 2.499108 0.000000 16 C 3.171646 3.120324 1.398460 3.831155 4.512569 17 C 3.595116 3.656428 1.400640 3.659547 4.952758 18 C 3.694893 4.487063 5.952045 4.305031 2.232433 19 C 4.455731 4.424800 2.458294 4.853571 5.853089 20 C 4.770640 4.824115 2.447855 4.712702 6.206327 21 C 4.946726 2.546852 3.677744 6.176998 5.474861 22 C 3.934135 4.642592 6.243916 4.769885 2.452341 23 C 5.093759 5.107868 2.803816 5.200588 6.559704 24 C 4.962596 5.601245 7.087713 5.365152 3.598082 25 C 5.687945 3.498744 4.299555 6.633166 6.185516 26 C 6.197501 6.738074 8.385340 6.645873 4.749386 27 C 5.245321 5.853799 7.104143 5.415215 4.137923 28 C 7.391758 7.865099 9.490712 7.726199 5.999282 29 C 6.610496 7.119279 8.375113 6.692107 5.526294 30 C 7.576564 8.038867 9.493529 7.753202 6.331481 31 C 8.953498 9.360696 10.794068 9.063020 7.744532 32 H 1.093006 2.828027 2.647351 2.153543 2.110716 33 H 2.802514 1.091799 3.480887 4.169159 2.592886 34 H 2.785834 1.089021 2.835018 4.261199 3.162488 35 H 2.176651 4.217954 3.560755 1.090725 2.764503 36 H 2.180624 4.265877 2.718107 1.092614 3.454198 37 H 2.170574 4.724834 4.031820 1.093240 2.722399 38 H 3.239564 2.428024 2.752416 3.809503 3.776409 39 H 3.790634 3.890763 2.135292 3.683351 4.987085 40 H 5.161913 5.107967 3.433458 5.623492 6.488313 41 H 5.655851 5.730622 3.432600 5.423117 7.065718 42 H 5.138323 2.884333 3.977881 6.452862 5.662373 43 H 4.967857 5.527871 7.248443 5.805739 3.511802 44 H 6.536710 4.482710 5.101311 7.352286 7.021457 45 H 6.384804 6.913316 8.652721 6.951848 4.880817 46 H 4.594478 5.260703 6.262657 4.656154 3.731626 47 H 8.330279 8.763972 10.472715 8.700568 6.895050 48 H 7.071348 7.548951 8.622263 7.019839 6.154656 16 17 18 19 20 16 C 0.000000 17 C 2.375955 0.000000 18 C 6.680887 6.870571 0.000000 19 C 1.387752 2.791003 8.042525 0.000000 20 C 2.762521 1.394905 8.206348 2.430531 0.000000 21 C 3.834082 4.352617 6.860517 4.601205 5.047107 22 C 6.704629 7.352240 1.374890 8.056862 8.617314 23 C 2.371221 2.391599 8.696296 1.389571 1.388702 24 C 7.955681 7.851145 1.474250 9.310510 9.222052 25 C 4.978489 4.410762 7.281568 5.663662 5.156339 26 C 9.171010 9.211985 2.517338 10.539792 10.579665 27 C 8.158906 7.635312 2.491316 9.465406 9.010132 28 C 10.368649 10.208705 3.789845 11.730604 11.590043 29 C 9.481444 8.805316 3.773494 10.771437 10.170602 30 C 10.515660 10.033929 4.287005 11.843662 11.411903 31 C 11.862790 11.253196 5.718428 13.176771 12.622045 32 H 2.750790 3.875111 4.322313 3.984496 4.843865 33 H 4.150759 4.513458 3.658430 5.485931 5.770964 34 H 2.899385 4.130062 4.834865 4.175329 5.124025 35 H 4.565572 3.869024 4.130973 5.586423 5.017320 36 H 3.364068 3.039257 5.372537 4.149685 3.878479 37 H 4.545226 4.662863 4.312269 5.510157 5.607267 38 H 4.045626 2.920838 4.973150 5.105597 4.245687 39 H 3.357134 1.083059 6.672207 3.874023 2.149017 40 H 2.155458 3.873940 8.687965 1.082998 3.416564 41 H 3.846262 2.168100 8.977851 3.405808 1.083824 42 H 3.760156 4.835333 7.137384 4.453302 5.407542 43 H 7.626514 8.393869 2.219567 8.967109 9.645239 44 H 5.868571 4.970131 7.983188 6.453992 5.626343 45 H 9.294124 9.602567 2.749713 10.664734 10.944091 46 H 7.400679 6.679932 2.680983 8.662691 8.043197 47 H 11.297802 11.236847 4.663613 12.668310 12.616877 48 H 9.819297 8.886065 4.640173 11.055479 10.219070 21 22 23 24 25 21 C 0.000000 22 C 6.942737 0.000000 23 C 5.133413 8.900142 0.000000 24 C 7.836626 2.544320 9.852127 0.000000 25 C 2.099127 7.726493 5.716302 7.953211 0.000000 26 C 8.882198 3.034205 11.156531 1.407324 9.070497 27 C 7.989858 3.787117 9.815863 1.406714 7.749354 28 C 9.911053 4.420555 12.264005 2.432184 9.883220 29 C 9.116870 4.971211 11.052778 2.432749 8.681085 30 C 10.024091 5.233289 12.224385 2.812914 9.711714 31 C 11.244717 6.640991 13.497239 4.244353 10.779978 32 H 4.990283 4.227036 4.861006 5.705680 6.084105 33 H 3.203685 3.880353 6.150410 4.678068 3.884145 34 H 2.655099 4.679612 5.114432 6.091091 4.152790 35 H 6.456717 4.891395 5.747496 4.941378 6.583556 36 H 6.209864 5.794161 4.340867 6.430809 6.654443 37 H 7.055575 4.628219 5.957043 5.383738 7.647725 38 H 3.703298 5.726128 5.151999 5.655892 3.170409 39 H 4.723540 7.343674 3.376313 7.484032 4.336634 40 H 5.115359 8.551266 2.165284 10.020212 6.413192 41 H 5.825235 9.491149 2.147161 9.898213 5.618683 42 H 1.080697 7.013722 5.218485 8.230073 3.158001 43 H 7.689654 1.079850 9.873339 2.951776 8.541543 44 H 3.143992 8.542201 6.318334 8.512365 1.081183 45 H 9.042381 2.736341 11.399185 2.167855 9.457990 46 H 7.388842 4.054649 8.915042 2.150463 7.042757 47 H 10.762252 5.078220 13.252299 3.414171 10.794427 48 H 9.434939 5.912428 11.205256 3.415021 8.771376 26 27 28 29 30 26 C 0.000000 27 C 2.419256 0.000000 28 C 1.387609 2.794334 0.000000 29 C 2.794952 1.388581 2.431831 0.000000 30 C 2.418734 2.418214 1.406721 1.405469 0.000000 31 C 3.727202 3.727614 2.459287 2.459148 1.431439 32 H 6.830749 6.161688 8.101435 7.543871 8.420679 33 H 5.759548 4.987441 6.860962 6.224712 7.068514 34 H 7.122287 6.546297 8.339672 7.852056 8.669620 35 H 6.282622 4.736609 7.228504 5.927508 7.082740 36 H 7.728101 6.407315 8.793714 7.653376 8.767965 37 H 6.547729 5.584525 7.652420 6.842670 7.787828 38 H 6.983016 5.306019 7.835810 6.379479 7.579041 39 H 8.874382 7.089018 9.763506 8.166522 9.454772 40 H 11.190482 10.284034 12.430270 11.617603 12.633570 41 H 11.281195 9.556575 12.219469 10.640005 11.934123 42 H 9.207886 8.544478 10.317393 9.728012 10.561261 43 H 2.923757 4.330701 4.262884 5.332968 5.311516 44 H 9.626801 8.158284 10.326199 8.966427 10.028359 45 H 1.084321 3.408947 2.131764 3.879170 3.393988 46 H 3.398093 1.083134 3.877424 2.147274 3.402202 47 H 2.148195 3.878671 1.084341 3.414480 2.162347 48 H 3.879432 2.149743 3.414613 1.084485 2.161019 31 32 33 34 35 31 C 0.000000 32 H 9.823703 0.000000 33 H 8.386346 3.253747 0.000000 34 H 10.030372 2.624183 1.777888 0.000000 35 H 8.327862 3.063815 4.292859 4.775701 0.000000 36 H 10.051866 2.499617 4.737242 4.549081 1.775360 37 H 9.102073 2.478009 4.869154 4.901837 1.773620 38 H 8.745209 4.050638 2.623408 3.475924 3.514564 39 H 10.605166 4.337408 4.556968 4.591834 3.576154 40 H 13.993524 4.506883 6.160150 4.655563 6.452330 41 H 13.081883 5.823847 6.625662 6.123042 5.580949 42 H 11.828360 4.954803 3.584508 2.555208 6.888902 43 H 6.648697 5.159827 4.728792 5.470041 5.943716 44 H 10.997989 7.016916 4.781020 5.205361 7.183317 45 H 4.589083 6.863780 5.951141 7.137418 6.747768 46 H 4.603564 5.597075 4.514981 6.048540 3.876886 47 H 2.682075 8.978063 7.741055 9.173672 8.248360 48 H 2.681902 8.071246 6.719737 8.375606 6.140260 36 37 38 39 40 36 H 0.000000 37 H 1.771293 0.000000 38 H 4.018273 4.842665 0.000000 39 H 3.204608 4.742774 2.432260 0.000000 40 H 4.946451 6.149288 6.083561 4.956935 0.000000 41 H 4.552283 6.317706 4.792518 2.498885 4.304684 42 H 6.470237 7.231063 4.531862 5.383608 4.751716 43 H 6.824573 5.581707 6.726796 8.406541 9.393604 44 H 7.345628 8.397874 3.696846 4.731783 7.238804 45 H 8.037554 6.761761 7.504689 9.376433 11.226503 46 H 5.578000 4.969597 4.406983 6.077087 9.534107 47 H 9.778964 8.567452 8.861491 10.818472 13.329797 48 H 7.898764 7.253093 6.466821 8.141145 11.959841 41 42 43 44 45 41 H 0.000000 42 H 6.275070 0.000000 43 H 10.537939 7.689215 0.000000 44 H 5.903720 4.174024 9.358713 0.000000 45 H 11.716730 9.245940 2.259346 10.096547 0.000000 46 H 8.542686 8.006820 4.804875 7.428034 4.302843 47 H 13.268232 11.121307 4.709321 11.243586 2.453046 48 H 10.584933 10.135113 6.354574 8.938123 4.963629 46 47 48 46 H 0.000000 47 H 4.961764 0.000000 48 H 2.478390 4.310817 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689207 0.0620962 0.0589383 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2406712493 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000066 -0.000163 -0.000000 Rot= 1.000000 -0.000097 -0.000011 0.000009 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 9.10D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2140 1090. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3156 594. Error on total polarization charges = 0.01082 SCF Done: E(RB3LYP) = -1795.44360429 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000024623 0.000010046 -0.000082484 2 9 -0.000002077 0.000003911 -0.000009337 3 9 -0.000030264 -0.000003709 -0.000003126 4 8 0.000008721 0.000015850 -0.000023902 5 7 -0.000005104 0.000037523 0.000112280 6 7 0.000024595 0.000000958 0.000035173 7 7 0.000013256 0.000027228 -0.000052989 8 7 0.000050830 -0.000050337 -0.000038079 9 7 -0.000059537 -0.000015846 0.000028079 10 6 -0.000041641 -0.000061901 0.000079770 11 6 -0.000002849 0.000045724 -0.000042108 12 6 -0.000006568 -0.000014067 -0.000048517 13 6 0.000005128 0.000029587 -0.000120791 14 6 0.000002546 -0.000014956 -0.000025645 15 6 0.000008857 -0.000028188 0.000093319 16 6 -0.000007444 -0.000021970 0.000074678 17 6 0.000023223 0.000009741 0.000028571 18 6 -0.000033581 0.000001206 -0.000022859 19 6 -0.000022683 0.000000815 -0.000015005 20 6 -0.000054258 -0.000015317 0.000017369 21 6 -0.000002882 -0.000052839 -0.000010723 22 6 0.000023067 -0.000009639 0.000024610 23 6 0.000075054 0.000017050 -0.000010145 24 6 0.000025858 -0.000004235 -0.000005591 25 6 -0.000029904 0.000030602 0.000018098 26 6 0.000019696 0.000020386 -0.000034222 27 6 -0.000009692 0.000003900 -0.000020071 28 6 -0.000064862 -0.000014267 -0.000004012 29 6 0.000012235 -0.000010871 0.000049208 30 6 -0.000003788 0.000004415 -0.000009393 31 6 0.000078962 0.000029773 -0.000041936 32 1 0.000014428 -0.000019047 0.000016720 33 1 0.000000813 0.000008336 -0.000007948 34 1 -0.000014752 -0.000004847 0.000006504 35 1 -0.000005653 0.000006870 0.000013910 36 1 -0.000003307 -0.000000340 -0.000007847 37 1 -0.000001584 -0.000003617 -0.000007906 38 1 0.000007612 0.000020291 0.000001266 39 1 0.000013487 0.000003977 0.000008995 40 1 0.000003108 -0.000004132 0.000001276 41 1 0.000000068 0.000004119 0.000003103 42 1 -0.000002997 0.000008911 0.000022517 43 1 0.000016479 0.000000639 -0.000007876 44 1 -0.000001664 0.000007093 0.000002673 45 1 -0.000007278 -0.000008826 0.000021622 46 1 0.000000025 0.000002049 0.000000733 47 1 0.000012040 0.000000474 0.000004116 48 1 -0.000001094 0.000007480 -0.000012076 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120791 RMS 0.000030518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076152 RMS 0.000014605 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.84D-07 DEPred=-1.46D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.09D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00058 0.00244 0.00342 0.00370 0.00639 Eigenvalues --- 0.00717 0.00956 0.01182 0.01456 0.01561 Eigenvalues --- 0.01626 0.01735 0.01759 0.01905 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02369 0.02431 0.02444 0.02881 0.03385 Eigenvalues --- 0.03759 0.04482 0.04818 0.05140 0.05259 Eigenvalues --- 0.05512 0.05613 0.05631 0.05845 0.06164 Eigenvalues --- 0.06908 0.07810 0.08331 0.09376 0.12854 Eigenvalues --- 0.14817 0.15968 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16012 Eigenvalues --- 0.16027 0.16100 0.16136 0.16356 0.17129 Eigenvalues --- 0.17716 0.18916 0.19403 0.21926 0.22284 Eigenvalues --- 0.22594 0.23339 0.23497 0.23729 0.24181 Eigenvalues --- 0.24356 0.24656 0.24953 0.24983 0.25002 Eigenvalues --- 0.25194 0.25370 0.25671 0.25708 0.26360 Eigenvalues --- 0.26933 0.27142 0.27952 0.28526 0.30166 Eigenvalues --- 0.30794 0.32263 0.33340 0.33743 0.34425 Eigenvalues --- 0.34523 0.34624 0.34667 0.34869 0.35153 Eigenvalues --- 0.35288 0.35435 0.35445 0.35531 0.35605 Eigenvalues --- 0.35629 0.35671 0.35842 0.35957 0.36040 Eigenvalues --- 0.37064 0.40033 0.40898 0.41149 0.41817 Eigenvalues --- 0.42418 0.43044 0.43481 0.44965 0.45554 Eigenvalues --- 0.46134 0.46444 0.46931 0.47043 0.47050 Eigenvalues --- 0.47638 0.47884 0.48807 0.49305 0.51152 Eigenvalues --- 0.52260 0.53680 0.54620 0.58533 0.61528 Eigenvalues --- 0.64147 0.72671 1.30905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-2.92444607D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. RFO-DIIS uses 6 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.04381 -0.80803 -0.16396 -0.22554 0.07103 RFO-DIIS coefs: 0.08271 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00351062 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000970 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33856 -0.00006 0.00019 -0.00012 0.00006 3.33862 R2 3.25765 0.00003 -0.00010 0.00005 -0.00005 3.25760 R3 2.57303 -0.00001 0.00001 -0.00001 -0.00000 2.57302 R4 2.54960 0.00003 0.00004 0.00001 0.00005 2.54964 R5 2.67550 0.00004 -0.00006 0.00006 -0.00000 2.67549 R6 1.84888 0.00002 -0.00002 0.00001 -0.00001 1.84887 R7 2.57515 0.00008 -0.00004 0.00007 0.00003 2.57518 R8 2.75627 -0.00000 0.00000 -0.00001 -0.00001 2.75626 R9 2.54563 -0.00004 -0.00002 -0.00002 -0.00004 2.54559 R10 2.45660 -0.00000 -0.00005 0.00001 -0.00004 2.45656 R11 2.61761 -0.00004 0.00012 -0.00007 0.00005 2.61767 R12 2.50759 -0.00000 -0.00004 0.00003 -0.00001 2.50758 R13 2.50968 -0.00001 0.00004 -0.00001 0.00003 2.50971 R14 2.56838 -0.00004 0.00007 -0.00006 0.00001 2.56840 R15 2.20062 -0.00007 0.00001 -0.00002 -0.00001 2.20062 R16 2.97114 0.00001 -0.00004 0.00002 -0.00002 2.97112 R17 2.93944 -0.00002 0.00003 -0.00004 -0.00001 2.93944 R18 2.91499 -0.00000 -0.00005 -0.00001 -0.00006 2.91493 R19 2.90990 0.00002 -0.00003 0.00003 -0.00001 2.90989 R20 2.85842 0.00003 -0.00004 0.00005 0.00000 2.85842 R21 2.06548 0.00001 0.00000 0.00001 0.00001 2.06549 R22 2.06320 0.00000 0.00000 -0.00001 -0.00001 2.06319 R23 2.05795 0.00001 0.00000 0.00001 0.00001 2.05796 R24 2.64271 0.00005 -0.00011 0.00008 -0.00003 2.64268 R25 2.64683 -0.00004 0.00007 -0.00006 0.00001 2.64684 R26 2.06117 -0.00001 0.00002 -0.00001 0.00001 2.06118 R27 2.06474 0.00001 0.00001 -0.00000 0.00001 2.06475 R28 2.06592 0.00000 0.00001 -0.00000 0.00001 2.06593 R29 2.62247 0.00000 0.00007 -0.00002 0.00004 2.62252 R30 2.63599 0.00003 -0.00004 0.00003 -0.00001 2.63598 R31 2.04669 0.00000 -0.00000 0.00001 0.00000 2.04669 R32 2.59817 0.00000 -0.00002 0.00002 0.00000 2.59817 R33 2.78593 0.00001 -0.00005 0.00002 -0.00002 2.78591 R34 2.62591 -0.00001 -0.00007 0.00002 -0.00005 2.62586 R35 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62427 -0.00003 0.00006 -0.00004 0.00002 2.62429 R37 2.04813 -0.00000 -0.00001 0.00000 -0.00001 2.04812 R38 2.04222 0.00001 -0.00000 0.00001 0.00000 2.04223 R39 2.04062 0.00001 -0.00001 0.00000 -0.00001 2.04061 R40 2.65946 -0.00002 0.00002 -0.00001 0.00002 2.65947 R41 2.65830 0.00000 -0.00002 0.00001 -0.00001 2.65829 R42 2.04314 0.00001 -0.00000 0.00001 0.00000 2.04314 R43 2.62220 -0.00003 0.00003 -0.00003 -0.00000 2.62220 R44 2.04907 0.00002 -0.00001 0.00002 0.00001 2.04908 R45 2.62404 -0.00000 0.00002 -0.00001 0.00001 2.62405 R46 2.04683 -0.00000 0.00000 -0.00001 -0.00000 2.04683 R47 2.65832 0.00000 -0.00003 0.00001 -0.00002 2.65830 R48 2.04911 0.00001 -0.00002 0.00002 0.00000 2.04911 R49 2.65595 -0.00002 0.00000 -0.00001 -0.00001 2.65594 R50 2.04938 0.00001 -0.00002 0.00002 -0.00000 2.04937 R51 2.70503 0.00003 -0.00000 0.00001 0.00001 2.70504 A1 1.55783 0.00002 -0.00003 0.00002 -0.00001 1.55782 A2 1.87552 0.00001 0.00008 0.00001 0.00009 1.87561 A3 2.10135 -0.00000 -0.00013 0.00003 -0.00010 2.10124 A4 1.90663 0.00001 0.00002 -0.00003 -0.00001 1.90662 A5 2.27510 -0.00000 0.00010 -0.00000 0.00010 2.27519 A6 1.96256 0.00002 0.00003 -0.00000 0.00003 1.96259 A7 1.79293 -0.00001 0.00001 0.00001 0.00002 1.79295 A8 1.79293 0.00005 -0.00004 0.00005 0.00001 1.79294 A9 1.87068 -0.00000 0.00005 -0.00001 0.00004 1.87072 A10 1.90427 -0.00001 0.00006 -0.00007 -0.00001 1.90426 A11 1.93058 0.00000 0.00001 -0.00010 -0.00009 1.93049 A12 1.91921 0.00002 -0.00007 0.00011 0.00005 1.91926 A13 1.91014 0.00001 -0.00003 0.00008 0.00005 1.91019 A14 1.92813 -0.00001 -0.00002 -0.00001 -0.00003 1.92810 A15 1.94563 -0.00002 0.00003 -0.00005 -0.00002 1.94561 A16 1.97961 0.00001 0.00002 0.00006 0.00008 1.97968 A17 1.85157 0.00001 -0.00003 0.00007 0.00004 1.85161 A18 1.91830 0.00001 0.00002 -0.00002 0.00000 1.91830 A19 1.89489 0.00000 -0.00007 0.00002 -0.00005 1.89483 A20 1.86931 -0.00002 0.00002 -0.00007 -0.00005 1.86926 A21 1.95451 0.00000 0.00002 -0.00006 -0.00004 1.95447 A22 1.88928 -0.00001 -0.00008 -0.00002 -0.00009 1.88918 A23 1.87315 -0.00000 0.00006 0.00002 0.00008 1.87322 A24 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A25 1.94226 -0.00000 0.00004 0.00001 0.00004 1.94230 A26 1.90628 0.00001 -0.00004 0.00006 0.00002 1.90630 A27 2.14583 -0.00004 0.00005 -0.00005 0.00000 2.14583 A28 2.10982 0.00002 -0.00002 0.00000 -0.00001 2.10980 A29 2.02753 0.00002 -0.00004 0.00005 0.00001 2.02754 A30 1.92878 -0.00002 0.00009 -0.00007 0.00002 1.92880 A31 1.93232 0.00001 0.00002 -0.00001 0.00000 1.93232 A32 1.91782 0.00001 0.00001 0.00002 0.00003 1.91785 A33 1.89905 0.00000 -0.00005 0.00002 -0.00003 1.89902 A34 1.89552 0.00000 -0.00006 0.00004 -0.00003 1.89549 A35 1.88948 -0.00000 -0.00001 0.00001 -0.00000 1.88947 A36 1.97867 -0.00001 -0.00003 0.00002 -0.00001 1.97866 A37 2.10631 0.00003 -0.00019 0.00006 -0.00013 2.10619 A38 2.19756 -0.00002 0.00022 -0.00009 0.00014 2.19770 A39 2.08123 0.00001 -0.00003 0.00004 0.00001 2.08124 A40 2.04048 0.00001 -0.00002 0.00001 -0.00001 2.04047 A41 2.16147 -0.00002 0.00005 -0.00005 0.00000 2.16148 A42 2.13346 -0.00001 0.00000 -0.00002 -0.00002 2.13345 A43 2.05960 -0.00001 0.00008 -0.00006 0.00002 2.05962 A44 2.09009 0.00002 -0.00008 0.00008 -0.00000 2.09009 A45 1.99851 -0.00000 -0.00007 0.00002 -0.00005 1.99846 A46 2.07729 0.00000 -0.00001 -0.00001 -0.00002 2.07727 A47 2.20738 0.00000 0.00009 -0.00001 0.00008 2.20746 A48 2.04640 -0.00001 -0.00001 -0.00001 -0.00002 2.04638 A49 2.11151 -0.00000 -0.00006 0.00001 -0.00005 2.11145 A50 2.12527 0.00001 0.00008 -0.00000 0.00007 2.12535 A51 2.06730 -0.00000 0.00001 -0.00001 -0.00000 2.06730 A52 2.12072 0.00000 -0.00003 0.00002 -0.00002 2.12070 A53 2.09517 0.00000 0.00002 -0.00001 0.00002 2.09519 A54 1.92925 -0.00003 -0.00000 0.00000 0.00000 1.92925 A55 2.14345 0.00003 -0.00002 0.00004 0.00001 2.14346 A56 2.21047 0.00000 0.00002 -0.00004 -0.00002 2.21046 A57 1.92717 -0.00003 0.00010 -0.00005 0.00005 1.92722 A58 2.10392 0.00003 -0.00017 0.00008 -0.00009 2.10384 A59 2.25208 -0.00000 0.00007 -0.00003 0.00004 2.25212 A60 2.06877 -0.00001 0.00004 -0.00003 0.00001 2.06878 A61 2.08422 -0.00001 -0.00003 -0.00001 -0.00003 2.08419 A62 2.13019 0.00002 -0.00002 0.00004 0.00002 2.13021 A63 2.12479 -0.00002 0.00008 -0.00003 0.00005 2.12484 A64 2.08899 0.00001 0.00000 0.00001 0.00001 2.08900 A65 2.06940 0.00000 -0.00008 0.00002 -0.00006 2.06934 A66 2.00300 -0.00003 0.00000 -0.00002 -0.00002 2.00298 A67 2.12314 0.00001 0.00004 0.00001 0.00005 2.12319 A68 2.15704 0.00001 -0.00004 0.00001 -0.00003 2.15701 A69 2.11124 0.00000 0.00002 -0.00000 0.00002 2.11126 A70 2.10095 -0.00001 0.00011 -0.00003 0.00008 2.10103 A71 2.07099 0.00001 -0.00013 0.00003 -0.00010 2.07089 A72 2.11160 -0.00001 0.00009 -0.00004 0.00004 2.11164 A73 2.07510 0.00001 -0.00000 0.00001 0.00000 2.07511 A74 2.09648 0.00001 -0.00008 0.00004 -0.00005 2.09643 A75 2.09261 0.00001 0.00002 0.00001 0.00003 2.09265 A76 2.09779 -0.00001 -0.00005 0.00001 -0.00004 2.09775 A77 2.09278 -0.00001 0.00003 -0.00002 0.00001 2.09278 A78 2.09222 0.00001 -0.00003 0.00004 0.00001 2.09223 A79 2.09871 -0.00001 0.00001 -0.00003 -0.00002 2.09868 A80 2.09225 -0.00001 0.00003 -0.00001 0.00002 2.09227 A81 2.08929 -0.00002 -0.00002 -0.00002 -0.00004 2.08925 A82 2.09628 0.00001 0.00001 0.00002 0.00003 2.09631 A83 2.09761 0.00001 0.00001 0.00001 0.00001 2.09763 A84 3.14147 -0.00000 0.00003 -0.00002 0.00000 3.14147 A85 3.14128 -0.00000 0.00027 -0.00032 -0.00005 3.14123 D1 0.00668 0.00000 -0.00009 0.00020 0.00011 0.00679 D2 3.11209 -0.00000 -0.00000 0.00003 0.00002 3.11211 D3 -0.00345 -0.00000 0.00017 -0.00014 0.00003 -0.00342 D4 3.13549 0.00000 0.00070 -0.00008 0.00062 3.13611 D5 -2.80014 0.00001 0.00063 0.00016 0.00079 -2.79935 D6 -0.72264 0.00002 0.00061 0.00025 0.00086 -0.72178 D7 1.40181 -0.00000 0.00063 0.00012 0.00075 1.40256 D8 3.12456 -0.00001 -0.00024 -0.00032 -0.00057 3.12399 D9 -0.00249 0.00000 -0.00008 0.00014 0.00007 -0.00243 D10 -0.98684 0.00000 -0.00066 0.00016 -0.00050 -0.98734 D11 1.10436 0.00000 -0.00070 0.00011 -0.00059 1.10377 D12 -3.12330 0.00001 -0.00076 0.00018 -0.00058 -3.12387 D13 2.13674 -0.00001 -0.00087 -0.00042 -0.00128 2.13546 D14 -2.05524 -0.00001 -0.00091 -0.00047 -0.00137 -2.05662 D15 0.00028 -0.00001 -0.00097 -0.00040 -0.00136 -0.00108 D16 -0.00225 0.00000 -0.00007 0.00007 0.00000 -0.00225 D17 -3.13837 0.00000 0.00005 -0.00002 0.00003 -3.13834 D18 -3.12739 0.00002 0.00012 0.00060 0.00072 -3.12667 D19 0.01968 0.00002 0.00024 0.00051 0.00075 0.02043 D20 -0.00794 -0.00000 -0.00002 -0.00020 -0.00022 -0.00816 D21 -3.11111 -0.00000 -0.00010 -0.00002 -0.00012 -3.11123 D22 0.00529 -0.00000 0.00016 0.00009 0.00025 0.00554 D23 -3.13431 -0.00000 -0.00021 0.00005 -0.00016 -3.13447 D24 0.00656 -0.00000 0.00020 -0.00032 -0.00012 0.00644 D25 -3.13936 -0.00000 -0.00005 0.00001 -0.00004 -3.13940 D26 0.00581 -0.00000 0.00018 -0.00025 -0.00007 0.00574 D27 -3.14151 -0.00000 0.00006 -0.00016 -0.00010 3.14157 D28 -0.00789 0.00000 -0.00025 0.00036 0.00012 -0.00777 D29 3.13812 0.00000 0.00002 0.00003 0.00004 3.13816 D30 -0.92777 -0.00001 -0.00018 0.00015 -0.00003 -0.92780 D31 1.24864 -0.00000 -0.00011 0.00013 0.00002 1.24865 D32 -2.98743 -0.00001 -0.00009 0.00012 0.00002 -2.98741 D33 -2.99562 0.00000 -0.00024 0.00017 -0.00007 -2.99568 D34 -0.81921 0.00001 -0.00017 0.00015 -0.00002 -0.81923 D35 1.22791 0.00000 -0.00016 0.00014 -0.00002 1.22790 D36 1.16657 0.00000 -0.00015 0.00007 -0.00009 1.16648 D37 -2.94021 0.00001 -0.00009 0.00005 -0.00004 -2.94025 D38 -0.89309 -0.00000 -0.00007 0.00004 -0.00004 -0.89312 D39 1.14758 -0.00000 -0.00051 0.00014 -0.00037 1.14721 D40 -0.93896 0.00000 -0.00043 0.00020 -0.00023 -0.93919 D41 -3.03902 -0.00001 -0.00040 0.00012 -0.00027 -3.03929 D42 -3.08856 -0.00000 -0.00046 0.00016 -0.00030 -3.08886 D43 1.10808 -0.00000 -0.00037 0.00022 -0.00015 1.10792 D44 -0.99198 -0.00001 -0.00034 0.00014 -0.00020 -0.99218 D45 -0.97835 0.00001 -0.00055 0.00032 -0.00023 -0.97857 D46 -3.06489 0.00001 -0.00046 0.00038 -0.00008 -3.06497 D47 1.11823 0.00000 -0.00043 0.00030 -0.00013 1.11811 D48 -3.10238 0.00001 -0.00056 0.00027 -0.00028 -3.10266 D49 0.04386 0.00001 -0.00054 0.00020 -0.00034 0.04352 D50 1.12357 0.00001 -0.00060 0.00029 -0.00031 1.12326 D51 -2.01338 0.00000 -0.00059 0.00022 -0.00036 -2.01375 D52 -0.99204 -0.00001 -0.00049 0.00011 -0.00038 -0.99242 D53 2.15419 -0.00002 -0.00047 0.00004 -0.00043 2.15376 D54 1.12796 0.00000 -0.00016 0.00020 0.00004 1.12800 D55 -0.97740 0.00000 -0.00017 0.00023 0.00006 -0.97734 D56 -3.06368 0.00000 -0.00017 0.00022 0.00005 -3.06364 D57 -1.08239 -0.00001 -0.00022 0.00018 -0.00005 -1.08243 D58 3.09544 -0.00000 -0.00023 0.00020 -0.00003 3.09541 D59 1.00916 -0.00001 -0.00023 0.00019 -0.00004 1.00911 D60 -3.12180 0.00001 -0.00022 0.00026 0.00004 -3.12176 D61 1.05602 0.00001 -0.00023 0.00029 0.00006 1.05609 D62 -1.03026 0.00001 -0.00023 0.00028 0.00005 -1.03021 D63 1.96199 0.00001 0.00055 -0.00007 0.00048 1.96246 D64 -1.22062 0.00001 0.00064 -0.00027 0.00037 -1.22024 D65 -2.13011 -0.00000 0.00062 -0.00011 0.00051 -2.12960 D66 0.97047 -0.00000 0.00071 -0.00030 0.00041 0.97088 D67 -0.07475 -0.00000 0.00056 -0.00014 0.00042 -0.07433 D68 3.02583 -0.00001 0.00065 -0.00034 0.00032 3.02614 D69 -0.00154 0.00000 0.00000 -0.00002 -0.00002 -0.00156 D70 3.14117 -0.00000 -0.00000 -0.00002 -0.00002 3.14115 D71 3.13562 0.00000 -0.00001 0.00004 0.00003 3.13565 D72 -0.00487 0.00000 -0.00002 0.00005 0.00003 -0.00483 D73 -3.14153 0.00000 -0.00000 0.00003 0.00003 -3.14150 D74 0.00748 0.00000 -0.00004 0.00006 0.00003 0.00751 D75 0.00441 -0.00000 0.00001 -0.00003 -0.00002 0.00439 D76 -3.12977 -0.00000 -0.00002 -0.00000 -0.00002 -3.12979 D77 -3.13860 -0.00000 0.00001 -0.00003 -0.00002 -3.13862 D78 0.00314 -0.00000 0.00003 -0.00004 -0.00001 0.00313 D79 0.00191 -0.00000 0.00001 -0.00003 -0.00002 0.00189 D80 -3.13954 -0.00000 0.00003 -0.00004 -0.00001 -3.13955 D81 -0.00112 0.00000 -0.00000 0.00000 -0.00000 -0.00112 D82 -3.14132 0.00000 0.00001 -0.00000 0.00001 -3.14132 D83 3.13293 0.00000 0.00003 -0.00003 0.00000 3.13293 D84 -0.00728 -0.00000 0.00004 -0.00003 0.00001 -0.00726 D85 -0.00012 0.00000 -0.00022 0.00006 -0.00016 -0.00028 D86 -3.13877 -0.00000 -0.00081 -0.00001 -0.00082 -3.13959 D87 3.13931 0.00000 0.00018 0.00010 0.00028 3.13959 D88 0.00066 0.00000 -0.00041 0.00003 -0.00037 0.00028 D89 -3.07977 -0.00001 -0.00628 -0.00004 -0.00632 -3.08609 D90 0.06230 -0.00001 -0.00627 -0.00006 -0.00633 0.05597 D91 0.06407 -0.00001 -0.00670 -0.00008 -0.00678 0.05730 D92 -3.07704 -0.00001 -0.00668 -0.00010 -0.00679 -3.08382 D93 -3.14136 0.00000 0.00001 -0.00000 0.00000 -3.14136 D94 0.00175 -0.00000 -0.00000 -0.00000 -0.00000 0.00175 D95 0.00008 0.00000 -0.00002 0.00001 -0.00001 0.00007 D96 -3.13999 -0.00000 -0.00002 0.00001 -0.00002 -3.14000 D97 3.14100 -0.00000 -0.00001 0.00002 0.00001 3.14101 D98 -0.00212 0.00000 -0.00000 0.00002 0.00001 -0.00211 D99 -0.00196 -0.00000 -0.00002 0.00002 0.00000 -0.00195 D100 3.13811 0.00000 -0.00001 0.00002 0.00001 3.13811 D101 -3.13854 -0.00000 -0.00035 -0.00001 -0.00036 -3.13890 D102 0.00760 -0.00000 -0.00083 -0.00001 -0.00084 0.00676 D103 0.00258 -0.00000 -0.00037 0.00001 -0.00036 0.00222 D104 -3.13447 -0.00000 -0.00084 0.00001 -0.00083 -3.13530 D105 3.13919 0.00000 0.00027 0.00001 0.00028 3.13947 D106 -0.00066 -0.00000 0.00021 0.00000 0.00021 -0.00045 D107 -0.00194 0.00000 0.00029 -0.00001 0.00027 -0.00167 D108 3.14140 0.00000 0.00022 -0.00002 0.00020 -3.14158 D109 -0.00151 0.00000 0.00020 -0.00000 0.00020 -0.00131 D110 -3.14083 -0.00000 -0.00003 -0.00001 -0.00004 -3.14087 D111 3.13562 0.00000 0.00067 -0.00000 0.00066 3.13628 D112 -0.00370 0.00000 0.00043 -0.00001 0.00042 -0.00328 D113 0.00024 -0.00000 -0.00004 0.00001 -0.00004 0.00020 D114 -3.14045 -0.00000 -0.00011 0.00000 -0.00011 -3.14056 D115 3.14006 0.00000 0.00003 0.00001 0.00004 3.14010 D116 -0.00063 0.00000 -0.00005 0.00000 -0.00004 -0.00067 D117 -0.00024 0.00000 0.00005 -0.00000 0.00004 -0.00020 D118 -3.14118 -0.00000 -0.00007 0.00001 -0.00007 -3.14125 D119 3.13908 0.00000 0.00028 0.00000 0.00028 3.13937 D120 -0.00185 0.00000 0.00016 0.00001 0.00017 -0.00168 D121 0.00087 -0.00000 -0.00013 -0.00000 -0.00013 0.00075 D122 -3.14138 0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D123 3.14156 -0.00000 -0.00006 0.00001 -0.00005 3.14151 D124 -0.00069 0.00000 0.00007 -0.00000 0.00006 -0.00062 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.023056 0.000006 NO RMS Displacement 0.003511 0.000004 NO Predicted change in Energy=-1.447745D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764313 -1.780261 2.572892 2 9 0 -3.578230 -1.137941 1.743612 3 9 0 -7.049325 -1.128944 -1.420782 4 8 0 -0.882322 0.272536 -1.280234 5 7 0 -2.121615 2.064821 0.710266 6 7 0 1.551136 -1.020929 0.241058 7 7 0 -1.798450 2.769934 -0.410184 8 7 0 -3.444706 3.820558 0.732141 9 7 0 8.666223 1.001102 -1.656526 10 6 0 -1.573554 -0.218057 -0.146200 11 6 0 -0.893545 -1.575965 0.260787 12 6 0 -1.442927 0.809982 1.013800 13 6 0 -3.058412 -0.467506 -0.481340 14 6 0 -0.818460 -2.548259 -0.930911 15 6 0 0.479593 -1.401815 0.870827 16 6 0 -3.987712 -0.910501 0.465132 17 6 0 -3.547346 -0.261226 -1.777566 18 6 0 2.665819 -0.992690 1.062939 19 6 0 -5.327209 -1.140331 0.184337 20 6 0 -4.884184 -0.477782 -2.111799 21 6 0 -3.103181 2.707888 1.371770 22 6 0 2.426217 -1.373725 2.362064 23 6 0 -5.751948 -0.913932 -1.119186 24 6 0 3.960627 -0.571554 0.497697 25 6 0 -2.623076 3.807835 -0.350456 26 6 0 5.141836 -0.584530 1.262655 27 6 0 4.030416 -0.142744 -0.840240 28 6 0 6.351507 -0.181634 0.715095 29 6 0 5.235280 0.262111 -1.399316 30 6 0 6.407348 0.246050 -0.623862 31 6 0 7.652917 0.662233 -1.193411 32 1 0 -1.533304 -2.016619 1.029684 33 1 0 -0.384431 1.024056 1.174336 34 1 0 -1.874257 0.422693 1.935724 35 1 0 -0.169739 -2.147543 -1.710833 36 1 0 -1.811640 -2.720049 -1.352693 37 1 0 -0.415193 -3.509582 -0.601645 38 1 0 -1.072325 1.229859 -1.348486 39 1 0 -2.850479 0.071259 -2.537074 40 1 0 -6.007587 -1.481874 0.954608 41 1 0 -5.249824 -0.314596 -3.118946 42 1 0 -3.524995 2.339835 2.296173 43 1 0 3.115728 -1.435872 3.190784 44 1 0 -2.624056 4.576160 -1.111137 45 1 0 5.122887 -0.915085 2.295193 46 1 0 3.124532 -0.130612 -1.433878 47 1 0 7.254150 -0.197306 1.315749 48 1 0 5.275097 0.591369 -2.431840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467433 0.000000 3 F 8.799238 4.697017 0.000000 4 O 4.666043 4.289640 6.325807 0.000000 5 N 5.155832 3.667044 6.246906 2.951308 0.000000 6 N 2.575485 5.346191 8.760212 3.147872 4.819866 7 N 6.014214 4.803951 6.617722 2.798799 1.362729 8 N 7.243851 5.062372 6.490448 4.817045 2.198560 9 N 9.384250 12.886547 15.860994 9.583690 11.095524 10 C 3.911465 2.904532 5.695467 1.415810 2.499087 11 C 2.852378 3.098092 6.396963 2.406622 3.868528 12 C 3.743265 2.981031 6.412357 2.421924 1.458551 13 C 5.066052 2.381199 4.153003 2.433365 2.951303 14 C 3.920667 4.093704 6.409221 2.843060 5.066772 15 C 1.766724 4.159004 7.874677 3.047183 4.337007 16 C 5.270756 1.361586 3.602481 3.753575 3.520646 17 C 6.310654 3.628812 3.625477 2.763077 3.692223 18 C 2.552637 6.282720 10.028533 4.436278 5.691421 19 C 6.574295 2.343134 2.354192 4.888577 4.563490 20 C 7.453073 4.123775 2.364181 4.155644 4.696878 21 C 6.045137 3.892858 6.171846 4.230400 1.347070 22 C 1.723846 6.040816 10.205672 5.188731 5.935891 23 C 7.539471 3.601506 1.349214 5.014668 5.039760 24 C 3.997978 7.662080 11.189740 5.227588 6.632444 25 C 7.158713 5.455102 6.716328 4.048833 2.101117 26 C 4.723262 8.750836 12.494864 6.594795 7.751252 27 C 4.999836 8.096802 11.138684 4.949853 6.717506 28 C 6.101128 10.028562 13.603002 7.517705 8.765864 29 C 6.319753 9.461295 12.363131 6.118770 7.862824 30 C 6.794779 10.355296 13.550194 7.319209 8.822190 31 C 8.222146 11.747570 14.812695 8.544572 10.056476 32 H 2.777841 2.337411 6.100757 3.316584 4.135974 33 H 3.337629 3.898545 7.469328 2.614879 2.077585 34 H 3.495860 2.318622 6.360428 3.368807 2.063860 35 H 4.399733 4.956844 6.960631 2.559292 5.235986 36 H 4.788418 3.900130 5.474449 3.134398 5.219852 37 H 3.802561 4.596708 7.095783 3.870802 5.975529 38 H 5.273639 4.631103 6.426018 0.978379 2.456956 39 H 6.527373 4.507334 4.507428 2.343886 3.879529 40 H 6.968967 2.577322 2.617681 5.860103 5.266832 41 H 8.409223 5.207360 2.604828 4.775004 5.487275 42 H 5.953984 3.521801 6.186201 4.903889 2.135465 43 H 2.455514 6.855082 11.166425 6.236430 6.770346 44 H 8.090562 6.458405 7.226832 4.645795 3.142735 45 H 4.452282 8.721430 12.728588 7.089192 7.992160 46 H 4.934186 7.485865 10.222730 4.030014 6.077774 47 H 6.797363 10.881559 14.592668 8.553482 9.663788 48 H 7.142769 9.940137 12.484915 6.272293 8.170388 6 7 8 9 10 6 N 0.000000 7 N 5.100440 0.000000 8 N 6.974210 2.262493 0.000000 9 N 7.636354 10.686043 12.662136 0.000000 10 C 3.249348 3.008049 4.536861 10.422114 0.000000 11 C 2.506974 4.489532 5.987743 10.084966 1.572248 12 C 3.593575 2.448579 3.626296 10.457633 1.555483 13 C 4.698518 3.474707 4.473170 11.874551 1.542514 14 C 3.053070 5.432745 7.086942 10.153014 2.572116 15 C 1.299956 4.922800 6.533953 8.898451 2.578960 16 C 5.544478 4.370886 4.769598 12.972190 2.584833 17 C 5.535930 3.757167 4.792715 12.279227 2.561069 18 C 1.385209 6.021390 7.785584 6.882989 4.475975 19 C 6.879616 5.300545 5.334260 14.275527 3.879404 20 C 6.873448 4.792171 5.351244 13.638471 3.858926 21 C 6.070030 2.209419 1.328081 12.272024 3.633889 22 C 2.321399 6.534759 8.006557 7.792724 4.860567 23 C 7.429452 5.450110 5.582667 14.554716 4.346254 24 C 2.464436 6.719878 8.613047 5.408934 5.582716 25 C 6.410218 1.326956 1.359137 11.706060 4.165456 26 C 3.758620 7.887863 9.665141 4.843258 6.871363 27 C 2.843808 6.530262 8.605672 4.844112 5.647286 28 C 4.896191 8.740698 10.582231 3.518716 7.971809 29 C 4.232013 7.532657 9.620178 3.519039 6.939818 30 C 5.092752 8.587827 10.567821 2.595961 8.008642 31 C 6.490182 9.715153 11.697864 1.164516 9.327343 32 H 3.335731 5.005458 6.149359 10.970539 2.149220 33 H 2.966377 2.749226 4.169082 9.483072 2.168103 34 H 4.085248 3.319424 3.931973 11.150809 2.198951 35 H 2.835586 5.340971 7.232688 9.380359 2.853365 36 H 4.090882 5.570315 7.056414 11.123170 2.787880 37 H 3.281767 6.432914 8.042878 10.194663 3.519001 38 H 3.804635 1.944094 4.082759 9.746104 1.947610 39 H 5.318375 3.593504 5.009802 11.587683 2.725898 40 H 7.606308 6.136559 5.893524 15.109728 4.740217 41 H 7.618504 5.363180 5.932017 14.054398 4.728796 42 H 6.425367 3.238875 2.155268 12.885722 4.039322 43 H 3.364670 7.403035 8.758669 7.761652 5.882848 44 H 7.112529 2.106042 2.154548 11.855332 5.001918 45 H 4.121659 8.294777 9.913279 5.642968 7.161603 46 H 2.464478 5.804901 7.966070 5.660450 4.872142 47 H 5.861543 9.681577 11.443311 3.502078 8.947965 48 H 4.859195 7.672569 9.822088 3.502675 7.265215 11 12 13 14 15 11 C 0.000000 12 C 2.561561 0.000000 13 C 2.542850 2.545036 0.000000 14 C 1.539850 3.930604 3.090152 0.000000 15 C 1.512609 2.934037 3.901124 2.499107 0.000000 16 C 3.171509 3.120421 1.398446 3.830841 4.512515 17 C 3.595286 3.656199 1.400646 3.659804 4.952895 18 C 3.694961 4.487075 5.952096 4.305280 2.232460 19 C 4.455671 4.424859 2.458304 4.853335 5.853085 20 C 4.770783 4.823894 2.447845 4.712906 6.206448 21 C 4.946532 2.546887 3.676840 6.176519 5.475115 22 C 3.934092 4.642916 6.243984 4.769816 2.452330 23 C 5.093790 5.107756 2.803797 5.200555 6.559747 24 C 4.962656 5.601196 7.087754 5.365441 3.598077 25 C 5.687723 3.498723 4.299440 6.632760 6.185349 26 C 6.197782 6.735406 8.384467 6.647788 4.749525 27 C 5.245166 5.856845 7.105333 5.413531 4.137795 28 C 7.391978 7.862934 9.489982 7.727786 5.999372 29 C 6.610368 7.121920 8.376178 6.690691 5.526188 30 C 7.576634 8.039078 9.493687 7.753370 6.331495 31 C 8.953560 9.360983 10.794255 9.063134 7.744543 32 H 1.093010 2.828090 2.647433 2.153504 2.110681 33 H 2.802478 1.091794 3.480832 4.169159 2.592973 34 H 2.786008 1.089028 2.834938 4.261321 3.162822 35 H 2.176668 4.218008 3.560704 1.090729 2.764545 36 H 2.180629 4.265836 2.718022 1.092620 3.454204 37 H 2.170595 4.724885 4.031788 1.093244 2.722406 38 H 3.239502 2.427764 2.752732 3.809592 3.776176 39 H 3.790905 3.890452 2.135309 3.683848 4.987295 40 H 5.161750 5.108055 3.433441 5.623113 6.488215 41 H 5.656042 5.730334 3.432584 5.423443 7.065873 42 H 5.138173 2.884430 3.976612 6.452354 5.662887 43 H 4.967774 5.528513 7.248603 5.805481 3.511776 44 H 6.536474 4.482691 5.101360 7.351871 7.021183 45 H 6.385375 6.908526 8.651191 6.955185 4.881178 46 H 4.594114 5.266643 6.264952 4.652438 3.731397 47 H 8.330581 8.760420 10.471460 8.702959 6.895174 48 H 7.071049 7.553283 8.623981 7.017228 6.154450 16 17 18 19 20 16 C 0.000000 17 C 2.375957 0.000000 18 C 6.680839 6.870730 0.000000 19 C 1.387776 2.791021 8.042528 0.000000 20 C 2.762513 1.394899 8.206500 2.430531 0.000000 21 C 3.833684 4.351004 6.860833 4.600554 5.045366 22 C 6.704581 7.352390 1.374890 8.056835 8.617431 23 C 2.371203 2.391601 8.696360 1.389544 1.388712 24 C 7.955629 7.851292 1.474239 9.310511 9.222198 25 C 4.978966 4.410008 7.281149 5.664158 5.155720 26 C 9.170111 9.211371 2.517367 10.539098 10.579196 27 C 8.159890 7.636432 2.491309 9.466260 9.011059 28 C 10.367891 10.208182 3.789868 11.730014 11.589641 29 C 9.482339 8.806332 3.773507 10.772232 10.171461 30 C 10.515740 10.034157 4.287052 11.843778 11.412124 31 C 11.862904 11.253440 5.718481 13.176916 12.622281 32 H 2.750697 3.875361 4.322288 3.984496 4.844102 33 H 4.150796 4.513281 3.658374 5.485957 5.770786 34 H 2.899437 4.129829 4.835013 4.175318 5.123764 35 H 4.565305 3.869222 4.131330 5.586202 5.017456 36 H 3.363664 3.039573 5.372773 4.149361 3.878727 37 H 4.544901 4.663153 4.312566 5.509902 5.607518 38 H 4.045965 2.921159 4.972768 5.106015 4.246051 39 H 3.357140 1.083062 6.672453 3.874044 2.149014 40 H 2.155446 3.873956 8.687866 1.082997 3.416590 41 H 3.846251 2.168082 8.978050 3.405805 1.083821 42 H 3.759189 4.833359 7.138121 4.451897 5.405236 43 H 7.626536 8.394096 2.219584 8.967122 9.645409 44 H 5.869210 4.969597 7.982573 6.454732 5.625996 45 H 9.292585 9.601449 2.749846 10.663534 10.943229 46 H 7.402599 6.682001 2.680987 8.664300 8.044851 47 H 11.296533 11.235881 4.663618 12.667281 12.616097 48 H 9.820778 8.887660 4.640157 11.056766 10.220396 21 22 23 24 25 21 C 0.000000 22 C 6.943665 0.000000 23 C 5.132097 8.900162 0.000000 24 C 7.836844 2.544358 9.852190 0.000000 25 C 2.099153 7.726686 5.716281 7.952581 0.000000 26 C 8.878751 3.034158 11.155994 1.407332 9.065806 27 C 7.994204 3.787284 9.816678 1.406707 7.753445 28 C 9.908162 4.420576 12.263542 2.432202 9.878987 29 C 9.120893 4.971396 11.053539 2.432776 8.684816 30 C 10.024638 5.233434 12.224540 2.812973 9.711314 31 C 11.245377 6.641154 13.497415 4.244418 10.779676 32 H 4.990241 4.226861 4.861123 5.705655 6.084131 33 H 3.204040 3.880695 6.150307 4.677964 3.884063 34 H 2.655262 4.680059 5.114248 6.091167 4.152895 35 H 6.456218 4.891448 5.747426 4.941788 6.583010 36 H 6.209129 5.794086 4.340807 6.431100 6.654034 37 H 7.055253 4.628074 5.957030 5.384084 7.647381 38 H 3.702532 5.725961 5.152406 5.655448 3.169677 39 H 4.721730 7.343912 3.376319 7.484264 4.335321 40 H 5.115047 8.551121 2.165302 10.020116 6.413978 41 H 5.823232 9.491303 2.147177 9.898411 5.617721 42 H 1.080699 7.015112 5.216416 8.230750 3.158025 43 H 7.691190 1.079845 9.873396 2.951883 8.542290 44 H 3.144015 8.542219 6.318614 8.511484 1.081185 45 H 9.035864 2.736211 11.398246 2.167914 9.450151 46 H 7.396834 4.054893 8.916530 2.150458 7.051253 47 H 10.757212 5.078157 13.251455 3.414171 10.787817 48 H 9.441539 5.912633 11.206459 3.415028 8.778323 26 27 28 29 30 26 C 0.000000 27 C 2.419214 0.000000 28 C 1.387606 2.794288 0.000000 29 C 2.794928 1.388586 2.431791 0.000000 30 C 2.418746 2.418220 1.406712 1.405465 0.000000 31 C 3.727225 3.727632 2.459303 2.459159 1.431445 32 H 6.831006 6.161412 8.101628 7.543632 8.420680 33 H 5.756299 4.991074 6.858386 6.227793 7.068740 34 H 7.119907 6.549111 8.337765 7.854540 8.669929 35 H 6.284701 4.734812 7.230254 5.926019 7.082998 36 H 7.729897 6.405835 8.795241 7.652094 8.768164 37 H 6.550734 5.581752 7.654885 6.840306 7.787961 38 H 6.980391 5.308513 7.833515 6.381614 7.578817 39 H 8.873843 7.090257 9.763048 8.167644 9.455067 40 H 11.189716 10.284758 12.429609 11.618283 12.633602 41 H 11.280864 9.557452 12.219183 10.640824 11.934380 42 H 9.205109 8.548948 10.315178 9.732214 10.562291 43 H 2.923624 4.331049 4.262911 5.333354 5.311793 44 H 9.621678 8.162318 10.321456 8.970130 10.027639 45 H 1.084325 3.408950 2.131705 3.879152 3.393959 46 H 3.398065 1.083134 3.877378 2.147250 3.402188 47 H 2.148170 3.878625 1.084341 3.414452 2.162344 48 H 3.879406 2.149732 3.414585 1.084482 2.161023 31 32 33 34 35 31 C 0.000000 32 H 9.823699 0.000000 33 H 8.386663 3.253696 0.000000 34 H 10.030748 2.624385 1.777900 0.000000 35 H 8.328056 3.063802 4.292940 4.775863 0.000000 36 H 10.052017 2.499601 4.737206 4.549113 1.775350 37 H 9.102122 2.477973 4.869182 4.902030 1.773610 38 H 8.745062 4.050656 2.623011 3.475722 3.514656 39 H 10.605471 4.337735 4.556729 4.591561 3.576608 40 H 13.993590 4.506750 6.160182 4.655575 6.451989 41 H 13.082149 5.824134 6.625429 6.122723 5.581196 42 H 11.829508 4.954747 3.585099 2.555444 6.888426 43 H 6.649007 5.159566 4.729527 5.470776 5.943620 44 H 10.997353 7.016950 4.780873 5.205464 7.182722 45 H 4.589046 6.864384 5.945346 7.132943 6.751228 46 H 4.603553 5.596570 4.522042 6.053780 3.872588 47 H 2.682108 8.978368 7.736902 9.170419 8.250924 48 H 2.681932 8.070817 6.724730 8.379578 6.137404 36 37 38 39 40 36 H 0.000000 37 H 1.771299 0.000000 38 H 4.018504 4.842716 0.000000 39 H 3.205206 4.743303 2.432473 0.000000 40 H 4.945976 6.148853 6.083958 4.956954 0.000000 41 H 4.552687 6.318101 4.792846 2.498863 4.304716 42 H 6.469330 7.230761 4.531134 5.381606 4.750633 43 H 6.824313 5.581236 6.726878 8.406868 9.393481 44 H 7.345273 8.397493 3.696205 4.730612 7.239845 45 H 8.040686 6.767083 7.500522 9.375406 11.225233 46 H 5.574726 4.963839 4.412684 6.079354 9.535532 47 H 9.781277 8.571254 8.858055 10.817574 13.328699 48 H 7.896322 7.248918 6.470788 8.142885 11.960992 41 42 43 44 45 41 H 0.000000 42 H 6.272524 0.000000 43 H 10.538141 7.691262 0.000000 44 H 5.903004 4.174039 9.359283 0.000000 45 H 11.716084 9.240150 2.258758 10.088210 0.000000 46 H 8.544188 8.014524 4.805339 7.436674 4.302882 47 H 13.267617 11.117027 4.709176 11.236312 2.452917 48 H 10.586164 10.141640 6.355036 8.945358 4.963609 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478329 4.310810 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689242 0.0620940 0.0589387 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2322067473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000065 -0.000241 0.000005 Rot= 1.000000 -0.000120 -0.000014 0.000013 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1886. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1633 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1886. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 2257 2160. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360447 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000032557 0.000020892 -0.000088285 2 9 -0.000001909 0.000007604 -0.000008822 3 9 -0.000014918 -0.000001663 0.000002529 4 8 0.000032065 -0.000005491 -0.000020508 5 7 -0.000003321 0.000031577 0.000090228 6 7 0.000036157 0.000014620 0.000031916 7 7 0.000020246 0.000030669 -0.000050687 8 7 0.000069925 -0.000045576 -0.000022811 9 7 -0.000052196 -0.000015965 0.000024186 10 6 -0.000035446 -0.000047926 0.000067422 11 6 -0.000004015 0.000039979 -0.000044207 12 6 0.000004711 -0.000007386 -0.000035991 13 6 -0.000002544 0.000025445 -0.000123295 14 6 0.000005195 -0.000019534 -0.000037142 15 6 0.000000151 -0.000042751 0.000112662 16 6 -0.000027602 -0.000027828 0.000074549 17 6 0.000019508 0.000009399 0.000027709 18 6 -0.000053253 -0.000008419 -0.000031980 19 6 0.000003796 0.000002293 0.000005610 20 6 -0.000053869 -0.000017430 0.000023797 21 6 -0.000022316 -0.000038477 -0.000013807 22 6 0.000034877 -0.000007989 0.000030289 23 6 0.000050526 0.000018256 -0.000036396 24 6 0.000037204 -0.000002679 -0.000001112 25 6 -0.000052689 0.000020258 0.000028522 26 6 0.000022397 0.000017620 -0.000029483 27 6 -0.000010886 0.000011099 -0.000033815 28 6 -0.000061362 -0.000016420 0.000006413 29 6 0.000009520 -0.000012263 0.000051283 30 6 -0.000002982 0.000004761 -0.000018674 31 6 0.000066104 0.000030297 -0.000033675 32 1 0.000014121 -0.000013932 0.000013350 33 1 0.000004209 0.000003415 -0.000002006 34 1 -0.000017337 -0.000004371 0.000001952 35 1 -0.000006247 0.000008078 0.000015375 36 1 -0.000000641 -0.000000060 -0.000005083 37 1 -0.000003218 -0.000001132 -0.000006157 38 1 0.000002002 0.000025801 -0.000001405 39 1 0.000013286 0.000002079 0.000012872 40 1 -0.000001747 -0.000004610 -0.000002017 41 1 -0.000003117 0.000003860 0.000002121 42 1 -0.000003642 0.000007678 0.000019755 43 1 0.000017363 0.000002370 -0.000009421 44 1 0.000001481 0.000003497 0.000002290 45 1 -0.000009763 -0.000009558 0.000018238 46 1 0.000001111 0.000001168 0.000004002 47 1 0.000012336 0.000000894 0.000002823 48 1 -0.000000711 0.000007856 -0.000013112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123295 RMS 0.000030517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069987 RMS 0.000014913 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -1.81D-07 DEPred=-1.45D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.37D-02 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00245 0.00323 0.00365 0.00640 Eigenvalues --- 0.00711 0.00958 0.01200 0.01445 0.01485 Eigenvalues --- 0.01627 0.01731 0.01743 0.01910 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02382 0.02420 0.02446 0.02896 0.03412 Eigenvalues --- 0.03749 0.04620 0.04874 0.05097 0.05265 Eigenvalues --- 0.05511 0.05620 0.05631 0.05829 0.06258 Eigenvalues --- 0.07047 0.07886 0.08232 0.09382 0.12858 Eigenvalues --- 0.14862 0.15977 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16018 Eigenvalues --- 0.16032 0.16092 0.16149 0.16350 0.17173 Eigenvalues --- 0.17716 0.19031 0.19321 0.21921 0.22294 Eigenvalues --- 0.22571 0.23290 0.23530 0.23755 0.24214 Eigenvalues --- 0.24288 0.24718 0.24957 0.25002 0.25021 Eigenvalues --- 0.25170 0.25384 0.25684 0.25701 0.26363 Eigenvalues --- 0.26781 0.27128 0.27605 0.28540 0.30659 Eigenvalues --- 0.30962 0.32771 0.33318 0.33664 0.34429 Eigenvalues --- 0.34521 0.34594 0.34677 0.34872 0.35123 Eigenvalues --- 0.35329 0.35436 0.35450 0.35533 0.35604 Eigenvalues --- 0.35618 0.35645 0.35881 0.35992 0.36107 Eigenvalues --- 0.36798 0.40121 0.40820 0.41138 0.41809 Eigenvalues --- 0.42419 0.42652 0.43467 0.44931 0.45537 Eigenvalues --- 0.46127 0.46383 0.46846 0.46990 0.47057 Eigenvalues --- 0.47627 0.47814 0.48632 0.49950 0.51153 Eigenvalues --- 0.52193 0.53767 0.54649 0.59445 0.61352 Eigenvalues --- 0.64690 0.66373 1.27940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.99648161D-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: 1.72588 -0.40422 -0.76163 0.43997 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00229898 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33862 -0.00007 -0.00001 -0.00013 -0.00014 3.33848 R2 3.25760 0.00003 -0.00002 0.00004 0.00003 3.25762 R3 2.57302 -0.00001 -0.00001 -0.00002 -0.00003 2.57300 R4 2.54964 0.00001 0.00005 0.00001 0.00006 2.54970 R5 2.67549 0.00004 0.00003 0.00005 0.00009 2.67558 R6 1.84887 0.00002 0.00000 0.00001 0.00002 1.84889 R7 2.57518 0.00007 0.00005 0.00005 0.00011 2.57529 R8 2.75626 0.00000 0.00000 0.00001 0.00001 2.75627 R9 2.54559 -0.00003 -0.00004 -0.00001 -0.00005 2.54554 R10 2.45656 0.00001 -0.00002 0.00003 0.00001 2.45657 R11 2.61767 -0.00005 0.00001 -0.00005 -0.00004 2.61763 R12 2.50758 0.00000 0.00000 0.00001 0.00001 2.50759 R13 2.50971 -0.00002 0.00002 -0.00002 0.00000 2.50971 R14 2.56840 -0.00004 -0.00001 -0.00003 -0.00005 2.56835 R15 2.20062 -0.00006 -0.00001 -0.00001 -0.00002 2.20059 R16 2.97112 0.00000 -0.00002 -0.00003 -0.00006 2.97106 R17 2.93944 -0.00001 -0.00000 -0.00000 -0.00001 2.93943 R18 2.91493 0.00002 -0.00006 0.00005 -0.00001 2.91492 R19 2.90989 0.00003 0.00001 0.00002 0.00003 2.90993 R20 2.85842 0.00003 0.00002 0.00003 0.00005 2.85847 R21 2.06549 0.00001 0.00001 0.00001 0.00002 2.06551 R22 2.06319 0.00000 -0.00001 0.00001 -0.00000 2.06319 R23 2.05796 0.00001 0.00002 0.00000 0.00002 2.05798 R24 2.64268 0.00006 0.00001 0.00005 0.00006 2.64274 R25 2.64684 -0.00004 -0.00001 -0.00004 -0.00005 2.64678 R26 2.06118 -0.00001 0.00000 -0.00002 -0.00002 2.06116 R27 2.06475 0.00000 0.00001 -0.00000 0.00001 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 0.00000 2.06594 R29 2.62252 -0.00001 0.00003 -0.00002 0.00001 2.62253 R30 2.63598 0.00003 0.00000 0.00003 0.00004 2.63602 R31 2.04669 0.00000 0.00001 -0.00001 -0.00000 2.04669 R32 2.59817 0.00000 0.00000 0.00001 0.00002 2.59818 R33 2.78591 0.00002 -0.00001 0.00002 0.00001 2.78592 R34 2.62586 0.00001 -0.00004 0.00002 -0.00001 2.62584 R35 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62429 -0.00004 -0.00000 -0.00004 -0.00004 2.62424 R37 2.04812 -0.00000 -0.00001 -0.00000 -0.00001 2.04812 R38 2.04223 0.00001 0.00001 0.00001 0.00002 2.04224 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65947 -0.00002 0.00000 -0.00001 -0.00001 2.65946 R41 2.65829 0.00001 -0.00001 -0.00001 -0.00001 2.65828 R42 2.04314 0.00000 0.00001 0.00000 0.00001 2.04315 R43 2.62220 -0.00003 -0.00002 -0.00001 -0.00003 2.62217 R44 2.04908 0.00002 0.00002 0.00001 0.00003 2.04911 R45 2.62405 -0.00001 0.00000 0.00001 0.00001 2.62406 R46 2.04683 -0.00000 -0.00000 -0.00000 -0.00000 2.04682 R47 2.65830 0.00001 -0.00001 0.00000 -0.00000 2.65830 R48 2.04911 0.00001 0.00001 0.00001 0.00001 2.04912 R49 2.65594 -0.00002 -0.00001 -0.00002 -0.00003 2.65592 R50 2.04937 0.00001 0.00001 0.00001 0.00001 2.04939 R51 2.70504 0.00002 0.00002 0.00001 0.00003 2.70507 A1 1.55782 0.00002 0.00000 0.00003 0.00004 1.55786 A2 1.87561 0.00001 0.00009 -0.00002 0.00007 1.87568 A3 2.10124 0.00002 -0.00007 0.00003 -0.00004 2.10120 A4 1.90662 0.00000 -0.00001 0.00003 0.00001 1.90664 A5 2.27519 -0.00002 0.00007 -0.00006 0.00001 2.27520 A6 1.96259 0.00002 0.00002 0.00000 0.00003 1.96261 A7 1.79295 -0.00002 0.00002 -0.00003 -0.00001 1.79294 A8 1.79294 0.00005 0.00002 0.00006 0.00008 1.79302 A9 1.87072 -0.00001 0.00002 -0.00006 -0.00004 1.87068 A10 1.90426 -0.00000 -0.00000 -0.00002 -0.00003 1.90423 A11 1.93049 0.00001 -0.00009 0.00012 0.00002 1.93051 A12 1.91926 0.00001 0.00005 -0.00006 -0.00001 1.91925 A13 1.91019 0.00001 0.00005 0.00002 0.00007 1.91026 A14 1.92810 -0.00001 -0.00003 0.00001 -0.00002 1.92808 A15 1.94561 -0.00001 -0.00003 0.00001 -0.00002 1.94559 A16 1.97968 0.00000 0.00007 -0.00004 0.00003 1.97971 A17 1.85161 0.00001 0.00006 0.00001 0.00007 1.85168 A18 1.91830 0.00001 0.00001 0.00002 0.00003 1.91833 A19 1.89483 0.00000 -0.00003 0.00002 -0.00001 1.89482 A20 1.86926 -0.00001 -0.00007 -0.00002 -0.00010 1.86916 A21 1.95447 0.00003 -0.00000 0.00010 0.00009 1.95457 A22 1.88918 -0.00001 -0.00008 0.00003 -0.00005 1.88913 A23 1.87322 -0.00002 0.00003 -0.00007 -0.00004 1.87318 A24 1.89722 -0.00000 0.00000 0.00000 0.00001 1.89723 A25 1.94230 -0.00001 0.00002 -0.00007 -0.00005 1.94225 A26 1.90630 0.00001 0.00003 0.00001 0.00003 1.90633 A27 2.14583 -0.00004 -0.00004 -0.00008 -0.00012 2.14571 A28 2.10980 0.00003 0.00001 0.00007 0.00008 2.10988 A29 2.02754 0.00001 0.00003 0.00001 0.00005 2.02759 A30 1.92880 -0.00002 -0.00001 -0.00005 -0.00006 1.92874 A31 1.93232 0.00001 0.00001 -0.00000 0.00001 1.93233 A32 1.91785 0.00001 0.00003 0.00000 0.00004 1.91788 A33 1.89902 0.00001 -0.00002 0.00002 0.00000 1.89902 A34 1.89549 0.00001 -0.00001 0.00003 0.00002 1.89551 A35 1.88947 -0.00000 -0.00000 0.00001 0.00000 1.88948 A36 1.97866 -0.00001 -0.00001 -0.00000 -0.00001 1.97865 A37 2.10619 0.00004 -0.00006 0.00008 0.00002 2.10621 A38 2.19770 -0.00003 0.00007 -0.00007 0.00000 2.19770 A39 2.08124 0.00001 0.00001 -0.00002 -0.00001 2.08123 A40 2.04047 0.00001 0.00001 0.00004 0.00005 2.04052 A41 2.16148 -0.00002 -0.00002 -0.00002 -0.00004 2.16144 A42 2.13345 -0.00001 -0.00002 -0.00000 -0.00003 2.13342 A43 2.05962 -0.00002 -0.00001 -0.00004 -0.00005 2.05957 A44 2.09009 0.00002 0.00003 0.00005 0.00008 2.09017 A45 1.99846 0.00000 -0.00003 0.00002 -0.00001 1.99845 A46 2.07727 0.00001 -0.00001 0.00001 0.00000 2.07727 A47 2.20746 -0.00001 0.00004 -0.00003 0.00001 2.20746 A48 2.04638 -0.00000 -0.00002 0.00000 -0.00002 2.04636 A49 2.11145 0.00000 -0.00004 0.00003 -0.00001 2.11144 A50 2.12535 -0.00000 0.00006 -0.00003 0.00003 2.12538 A51 2.06730 0.00000 -0.00001 -0.00000 -0.00001 2.06729 A52 2.12070 0.00000 -0.00001 0.00002 0.00000 2.12070 A53 2.09519 -0.00000 0.00002 -0.00001 0.00001 2.09519 A54 1.92925 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-3.12155 D61 1.05609 0.00001 0.00016 0.00009 0.00024 1.05633 D62 -1.03021 0.00000 0.00013 0.00008 0.00021 -1.03000 D63 1.96246 -0.00000 0.00029 -0.00057 -0.00028 1.96218 D64 -1.22024 0.00000 0.00020 -0.00013 0.00007 -1.22017 D65 -2.12960 -0.00001 0.00030 -0.00057 -0.00026 -2.12986 D66 0.97088 -0.00000 0.00022 -0.00013 0.00009 0.97097 D67 -0.07433 -0.00001 0.00023 -0.00055 -0.00032 -0.07466 D68 3.02614 -0.00000 0.00014 -0.00011 0.00003 3.02617 D69 -0.00156 0.00000 -0.00002 0.00005 0.00003 -0.00152 D70 3.14115 -0.00000 -0.00003 -0.00003 -0.00005 3.14109 D71 3.13565 0.00001 0.00006 0.00008 0.00014 3.13579 D72 -0.00483 0.00000 0.00005 0.00000 0.00005 -0.00478 D73 -3.14150 0.00000 0.00004 0.00000 0.00004 -3.14145 D74 0.00751 0.00000 0.00004 0.00003 0.00007 0.00758 D75 0.00439 -0.00000 -0.00003 -0.00003 -0.00006 0.00433 D76 -3.12979 -0.00000 -0.00004 0.00000 -0.00003 -3.12982 D77 -3.13862 -0.00001 -0.00004 -0.00005 -0.00009 -3.13871 D78 0.00313 -0.00000 -0.00003 -0.00006 -0.00009 0.00304 D79 0.00189 -0.00000 -0.00003 0.00002 -0.00001 0.00188 D80 -3.13955 -0.00000 -0.00002 0.00002 -0.00000 -3.13955 D81 -0.00112 0.00000 -0.00000 0.00003 0.00003 -0.00110 D82 -3.14132 0.00000 0.00001 -0.00001 -0.00000 -3.14132 D83 3.13293 0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00726 -0.00000 0.00001 -0.00004 -0.00003 -0.00729 D85 -0.00028 0.00000 -0.00021 0.00014 -0.00007 -0.00034 D86 -3.13959 0.00000 -0.00052 0.00015 -0.00037 -3.13995 D87 3.13959 0.00000 0.00014 -0.00002 0.00013 3.13972 D88 0.00028 0.00000 -0.00017 -0.00000 -0.00018 0.00011 D89 -3.08609 -0.00000 -0.00372 -0.00015 -0.00387 -3.08996 D90 0.05597 -0.00000 -0.00373 -0.00009 -0.00382 0.05216 D91 0.05730 -0.00000 -0.00408 0.00001 -0.00407 0.05322 D92 -3.08382 -0.00000 -0.00409 0.00008 -0.00402 -3.08784 D93 -3.14136 0.00000 -0.00000 0.00003 0.00003 -3.14133 D94 0.00175 -0.00000 -0.00001 -0.00002 -0.00003 0.00172 D95 0.00007 0.00000 -0.00001 0.00004 0.00003 0.00010 D96 -3.14000 -0.00000 -0.00001 -0.00002 -0.00003 -3.14003 D97 3.14101 -0.00000 0.00002 -0.00006 -0.00004 3.14098 D98 -0.00211 0.00000 0.00002 -0.00000 0.00002 -0.00209 D99 -0.00195 -0.00000 0.00001 -0.00002 -0.00001 -0.00196 D100 3.13811 0.00000 0.00002 0.00003 0.00005 3.13816 D101 -3.13890 0.00000 -0.00022 0.00004 -0.00018 -3.13908 D102 0.00676 0.00000 -0.00050 0.00004 -0.00046 0.00630 D103 0.00222 -0.00000 -0.00021 -0.00003 -0.00023 0.00199 D104 -3.13530 -0.00000 -0.00048 -0.00003 -0.00051 -3.13581 D105 3.13947 -0.00000 0.00017 -0.00004 0.00014 3.13960 D106 -0.00045 -0.00000 0.00013 -0.00004 0.00009 -0.00036 D107 -0.00167 0.00000 0.00016 0.00003 0.00019 -0.00148 D108 -3.14158 0.00000 0.00011 0.00002 0.00014 -3.14144 D109 -0.00131 0.00000 0.00012 0.00001 0.00013 -0.00118 D110 -3.14087 -0.00000 -0.00003 -0.00000 -0.00003 -3.14090 D111 3.13628 0.00000 0.00039 0.00001 0.00040 3.13669 D112 -0.00328 -0.00000 0.00024 0.00000 0.00024 -0.00303 D113 0.00020 -0.00000 -0.00003 -0.00001 -0.00003 0.00017 D114 -3.14056 -0.00000 -0.00007 -0.00001 -0.00007 -3.14064 D115 3.14010 -0.00000 0.00002 -0.00000 0.00002 3.14011 D116 -0.00067 0.00000 -0.00002 -0.00000 -0.00002 -0.00069 D117 -0.00020 -0.00000 0.00002 0.00001 0.00003 -0.00017 D118 -3.14125 -0.00000 -0.00005 -0.00001 -0.00006 -3.14130 D119 3.13937 0.00000 0.00017 0.00002 0.00019 3.13956 D120 -0.00168 0.00000 0.00010 -0.00000 0.00010 -0.00158 D121 0.00075 0.00000 -0.00006 -0.00001 -0.00008 0.00067 D122 -3.14139 0.00000 0.00000 0.00001 0.00001 -3.14138 D123 3.14151 -0.00000 -0.00002 -0.00001 -0.00004 3.14148 D124 -0.00062 0.00000 0.00004 0.00001 0.00005 -0.00057 Item Value Threshold Converged? Maximum Force 0.000070 0.000002 NO RMS Force 0.000015 0.000001 NO Maximum Displacement 0.014669 0.000006 NO RMS Displacement 0.002299 0.000004 NO Predicted change in Energy=-9.543060D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764119 -1.781082 2.572029 2 9 0 -3.577581 -1.138605 1.743503 3 9 0 -7.049836 -1.127888 -1.419643 4 8 0 -0.882520 0.272875 -1.280530 5 7 0 -2.121153 2.064642 0.710938 6 7 0 1.551153 -1.020881 0.240629 7 7 0 -1.797650 2.770446 -0.409048 8 7 0 -3.445231 3.819569 0.732657 9 7 0 8.666650 1.000725 -1.656030 10 6 0 -1.573578 -0.218078 -0.146489 11 6 0 -0.893516 -1.576115 0.259861 12 6 0 -1.442606 0.809566 1.013817 13 6 0 -3.058535 -0.467269 -0.481366 14 6 0 -0.818343 -2.547823 -0.932332 15 6 0 0.479591 -1.402209 0.870105 16 6 0 -3.987522 -0.910642 0.465279 17 6 0 -3.547900 -0.260275 -1.777284 18 6 0 2.665745 -0.992849 1.062606 19 6 0 -5.327144 -1.140225 0.184844 20 6 0 -4.884896 -0.476577 -2.111132 21 6 0 -3.103564 2.706789 1.372024 22 6 0 2.426052 -1.374415 2.361568 23 6 0 -5.752294 -0.913154 -1.118420 24 6 0 3.960613 -0.571579 0.497587 25 6 0 -2.622922 3.807842 -0.349404 26 6 0 5.140908 -0.580397 1.264004 27 6 0 4.031405 -0.146824 -0.841583 28 6 0 6.350679 -0.177651 0.716596 29 6 0 5.236405 0.257891 -1.400485 30 6 0 6.407588 0.245837 -0.623647 31 6 0 7.653276 0.661927 -1.193043 32 1 0 -1.533228 -2.017233 1.028550 33 1 0 -0.384055 1.023456 1.174233 34 1 0 -1.873846 0.421990 1.935675 35 1 0 -0.169503 -2.146697 -1.711929 36 1 0 -1.811480 -2.719323 -1.354347 37 1 0 -0.415173 -3.509350 -0.603539 38 1 0 -1.072019 1.230350 -1.348174 39 1 0 -2.851232 0.072540 -2.536830 40 1 0 -6.007271 -1.482077 0.955197 41 1 0 -5.250910 -0.312842 -3.118050 42 1 0 -3.525741 2.338210 2.296062 43 1 0 3.115557 -1.437108 3.190250 44 1 0 -2.623820 4.576553 -1.109704 45 1 0 5.121111 -0.907323 2.297696 46 1 0 3.126218 -0.137770 -1.436334 47 1 0 7.252605 -0.190072 1.318416 48 1 0 5.276989 0.583936 -2.434005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466496 0.000000 3 F 8.798750 4.697038 0.000000 4 O 4.666087 4.289569 6.325921 0.000000 5 N 5.155390 3.667174 6.246883 2.951370 0.000000 6 N 2.575414 5.345690 8.760421 3.148094 4.819489 7 N 6.013808 4.804405 6.618442 2.799072 1.362784 8 N 7.243563 5.061898 6.488675 4.816580 2.198504 9 N 9.384291 12.886222 15.861740 9.584227 11.095546 10 C 3.911285 2.904387 5.695444 1.415855 2.499166 11 C 2.852347 3.097872 6.397024 2.406593 3.868549 12 C 3.742875 2.980928 6.412214 2.421933 1.458554 13 C 5.065768 2.381206 4.152983 2.433417 2.951415 14 C 3.920794 4.093822 6.409773 2.842833 5.066802 15 C 1.766648 4.158480 7.874673 3.047373 4.336849 16 C 5.270119 1.361571 3.602484 3.753612 3.520796 17 C 6.310537 3.628813 3.625496 2.763198 3.692166 18 C 2.552617 6.282037 10.028575 4.436499 5.690898 19 C 6.573647 2.343158 2.354188 4.888646 4.563587 20 C 7.452858 4.123780 2.364176 4.155790 4.696823 21 C 6.044830 3.892267 6.170187 4.230014 1.347041 22 C 1.723860 6.039969 10.205429 5.188939 5.935383 23 C 7.538989 3.601501 1.349245 5.014743 5.039743 24 C 3.997972 7.661475 11.189962 5.227881 6.631973 25 C 7.158414 5.455178 6.715982 4.048702 2.101153 26 C 4.723225 8.749489 12.494636 6.594270 7.748525 27 C 4.999871 8.097096 11.139594 4.951311 6.719738 28 C 6.101088 10.027378 13.602951 7.517357 8.763552 29 C 6.319780 9.461564 12.364161 6.120119 7.864866 30 C 6.794813 10.354887 13.550756 7.319693 8.822052 31 C 8.222198 11.747228 14.813382 8.545105 10.056451 32 H 2.777750 2.337204 6.100619 3.316604 4.136210 33 H 3.337299 3.898356 7.469211 2.614899 2.077552 34 H 3.495330 2.318426 6.360123 3.368819 2.063843 35 H 4.399730 4.956940 6.961493 2.559068 5.235895 36 H 4.788574 3.900571 5.475153 3.133954 5.219925 37 H 3.802877 4.596723 7.096207 3.870654 5.975584 38 H 5.273340 4.631226 6.426562 0.978388 2.456963 39 H 6.527413 4.507295 4.507484 2.343982 3.879367 40 H 6.968161 2.577362 2.617682 5.860154 5.266953 41 H 8.409120 5.207361 2.604807 4.775184 5.487163 42 H 5.953790 3.520830 6.183813 4.903492 2.135492 43 H 2.455560 6.854215 11.166107 6.236708 6.769961 44 H 8.090291 6.458597 7.226779 4.645746 3.142786 45 H 4.452201 8.719396 12.727891 7.088029 7.987538 46 H 4.934264 7.486918 10.224123 4.032726 6.082458 47 H 6.797301 10.879951 14.592337 8.552725 9.660233 48 H 7.142806 9.940931 12.486388 6.274297 8.174084 6 7 8 9 10 6 N 0.000000 7 N 5.100071 0.000000 8 N 6.973944 2.262448 0.000000 9 N 7.636392 10.685899 12.662913 0.000000 10 C 3.249354 3.008392 4.536361 10.422402 0.000000 11 C 2.507003 4.489709 5.987335 10.085014 1.572218 12 C 3.593181 2.448602 3.626248 10.457613 1.555480 13 C 4.698616 3.475321 4.472177 11.874965 1.542510 14 C 3.053179 5.432941 7.086353 10.152882 2.572089 15 C 1.299961 4.922714 6.533765 8.898504 2.578979 16 C 5.544326 4.371544 4.768697 12.972330 2.584769 17 C 5.536320 3.757754 4.791187 12.280067 2.561097 18 C 1.385189 6.020801 7.785388 6.883035 4.475940 19 C 6.879559 5.301262 5.333034 14.275810 3.879355 20 C 6.873847 4.792842 5.349452 13.639425 3.858946 21 C 6.069759 2.209453 1.328083 12.272640 3.633399 22 C 2.321383 6.534206 8.006421 7.792781 4.860505 23 C 7.429601 5.450810 5.581012 14.555339 4.346199 24 C 2.464426 6.719279 8.613011 5.408972 5.582747 25 C 6.409962 1.326960 1.359112 11.706477 4.165373 26 C 3.758678 7.884848 9.662495 4.843284 6.870596 27 C 2.843731 6.532644 8.608751 4.844139 5.648369 28 C 4.896226 8.738056 10.580070 3.518755 7.971223 29 C 4.231972 7.534839 9.623234 3.519046 6.940816 30 C 5.092790 8.587528 10.568309 2.595964 8.008865 31 C 6.490235 9.714963 11.698542 1.164503 9.327621 32 H 3.335707 5.005844 6.149110 10.970530 2.149256 33 H 2.965798 2.749001 4.169417 9.482940 2.168105 34 H 4.084811 3.319454 3.931926 11.150665 2.198922 35 H 2.835596 5.341035 7.232062 9.380138 2.853349 36 H 4.090961 5.570578 7.055624 11.122993 2.787785 37 H 3.282002 6.433110 8.042371 10.194509 3.518987 38 H 3.804387 1.944323 4.082407 9.746239 1.947704 39 H 5.318913 3.593910 5.008254 11.588741 2.725911 40 H 7.606122 6.137265 5.892455 15.109823 4.740152 41 H 7.619062 5.363801 5.930029 14.055655 4.728840 42 H 6.425196 3.238942 2.155259 12.886515 4.038762 43 H 3.364650 7.402570 8.758786 7.761706 5.882843 44 H 7.112318 2.106063 2.154538 11.855789 5.001928 45 H 4.121774 8.289855 9.908333 5.642999 7.160165 46 H 2.464329 5.810121 7.971762 5.660461 4.874242 47 H 5.861605 9.677599 11.439582 3.502120 8.946968 48 H 4.859110 7.676704 9.827216 3.502679 7.266789 11 12 13 14 15 11 C 0.000000 12 C 2.561527 0.000000 13 C 2.542885 2.545017 0.000000 14 C 1.539868 3.930555 3.090394 0.000000 15 C 1.512635 2.933844 3.901144 2.499169 0.000000 16 C 3.171423 3.120354 1.398476 3.831106 4.512275 17 C 3.595434 3.656100 1.400617 3.660232 4.953117 18 C 3.694989 4.486605 5.952098 4.305415 2.232465 19 C 4.455635 4.424762 2.458311 4.853730 5.852896 20 C 4.770922 4.823778 2.447819 4.713436 6.206633 21 C 4.946158 2.546871 3.675830 6.176021 5.474924 22 C 3.934131 4.642490 6.243868 4.769986 2.452334 23 C 5.093810 5.107604 2.803746 5.201023 6.559711 24 C 4.962679 5.600788 7.087854 5.365504 3.598087 25 C 5.687622 3.498740 4.299273 6.632555 6.185259 26 C 6.197905 6.733293 8.383912 6.648859 4.749569 27 C 5.245084 5.858497 7.106314 5.412310 4.137783 28 C 7.392069 7.861185 9.489589 7.728620 5.999398 29 C 6.610315 7.123369 8.377151 6.689632 5.526191 30 C 7.576690 8.038944 9.494012 7.753316 6.331548 31 C 8.953626 9.360934 10.794650 9.063046 7.744610 32 H 1.093023 2.828289 2.647413 2.153519 2.110639 33 H 2.802391 1.091793 3.480821 4.168963 2.592726 34 H 2.786005 1.089039 2.834848 4.261378 3.162564 35 H 2.176630 4.217817 3.561077 1.090719 2.764505 36 H 2.180654 4.265833 2.718270 1.092625 3.454271 37 H 2.170638 4.724881 4.031941 1.093246 2.722549 38 H 3.239426 2.427632 2.753091 3.809444 3.776059 39 H 3.791068 3.890313 2.135252 3.684203 4.987632 40 H 5.161668 5.107958 3.433452 5.623482 6.487912 41 H 5.656237 5.730210 3.432558 5.424034 7.066169 42 H 5.137767 2.884502 3.975311 6.451809 5.662753 43 H 4.967813 5.528222 7.248500 5.805595 3.511780 44 H 6.536435 4.482723 5.101365 7.351731 7.021140 45 H 6.385593 6.904957 8.650055 6.957115 4.881253 46 H 4.593928 5.270183 6.266714 4.649939 3.731367 47 H 8.330723 8.757782 10.470705 8.704313 6.895214 48 H 7.070917 7.555881 8.625473 7.015412 6.154424 16 17 18 19 20 16 C 0.000000 17 C 2.375992 0.000000 18 C 6.680533 6.871028 0.000000 19 C 1.387782 2.791052 8.042292 0.000000 20 C 2.762532 1.394919 8.206786 2.430538 0.000000 21 C 3.832672 4.349603 6.860612 4.599262 5.043742 22 C 6.704098 7.352517 1.374899 8.056365 8.617489 23 C 2.371187 2.391591 8.696356 1.389536 1.388688 24 C 7.955430 7.851733 1.474245 9.310403 9.222661 25 C 4.978950 4.409535 7.280825 5.664062 5.155236 26 C 9.169256 9.211258 2.517361 10.538411 10.579180 27 C 8.160546 7.637687 2.491329 9.466934 9.012265 28 C 10.367200 10.208238 3.789856 11.729487 11.589804 29 C 9.483005 8.807637 3.773520 10.772955 10.172767 30 C 10.515775 10.034877 4.287094 11.843934 11.412918 31 C 11.863018 11.254249 5.718539 13.177163 12.623186 32 H 2.750523 3.875372 4.322256 3.984317 4.844058 33 H 4.150702 4.513239 3.657762 5.485848 5.770727 34 H 2.899242 4.129650 4.834450 4.175068 5.123523 35 H 4.565670 3.869938 4.131349 5.586770 5.018326 36 H 3.364153 3.039892 5.372888 4.150006 3.879242 37 H 4.545034 4.663491 4.312873 5.510151 5.607939 38 H 4.046309 2.921658 4.972459 5.106453 4.246615 39 H 3.357151 1.083062 6.672932 3.874074 2.149079 40 H 2.155445 3.873985 8.687468 1.082996 3.416596 41 H 3.846266 2.168101 8.978515 3.405802 1.083817 42 H 3.757665 4.831642 7.138057 4.449921 5.403118 43 H 7.626032 8.394223 2.219587 8.966593 9.645439 44 H 5.869376 4.969355 7.982272 6.454871 5.625784 45 H 9.291123 9.600827 2.749834 10.662290 10.942736 46 H 7.403969 6.683943 2.681025 8.665590 8.046619 47 H 11.295465 11.235621 4.663601 12.666407 12.615974 48 H 9.821954 8.889467 4.640165 11.057971 10.222173 21 22 23 24 25 21 C 0.000000 22 C 6.943492 0.000000 23 C 5.130504 8.899912 0.000000 24 C 7.836768 2.544376 9.852346 0.000000 25 C 2.099202 7.726403 5.715957 7.952336 0.000000 26 C 8.876293 3.034065 11.155649 1.407327 9.062934 27 C 7.996934 3.787389 9.817570 1.406700 7.756397 28 C 9.906175 4.420506 12.263369 2.432192 9.876539 29 C 9.123541 4.971473 11.054520 2.432764 8.687689 30 C 10.025019 5.233484 12.225007 2.813009 9.711498 31 C 11.245917 6.641220 13.497991 4.244470 10.780017 32 H 4.990021 4.226825 4.860966 5.705622 6.084216 33 H 3.204444 3.880238 6.150179 4.677406 3.884174 34 H 2.655224 4.679485 5.113949 6.090664 4.152914 35 H 6.455680 4.891493 5.748168 4.941743 6.582726 36 H 6.208484 5.794263 4.341419 6.431137 6.653738 37 H 7.054834 4.628430 5.957365 5.384281 7.647225 38 H 3.702232 5.725686 5.152900 5.655189 3.169591 39 H 4.720390 7.344229 3.376336 7.484905 4.334679 40 H 5.113888 8.550463 2.165312 10.019837 6.413973 41 H 5.821514 9.491517 2.147156 9.899088 5.617096 42 H 1.080708 7.015106 5.214173 8.230849 3.158068 43 H 7.691248 1.079843 9.873092 2.951897 8.542177 44 H 3.144065 8.541953 6.318569 8.511252 1.081191 45 H 9.031277 2.735982 11.397404 2.167919 9.445103 46 H 7.401930 4.055069 8.917974 2.150455 7.057044 47 H 10.753833 5.078035 13.250978 3.414164 10.783830 48 H 9.445953 5.912740 11.207904 3.415009 8.783378 26 27 28 29 30 26 C 0.000000 27 C 2.419189 0.000000 28 C 1.387590 2.794262 0.000000 29 C 2.794878 1.388593 2.431735 0.000000 30 C 2.418753 2.418248 1.406709 1.405451 0.000000 31 C 3.727256 3.727673 2.459343 2.459175 1.431461 32 H 6.831107 6.161247 8.101689 7.543495 8.420677 33 H 5.753748 4.992931 6.856291 6.229352 7.068485 34 H 7.117773 6.550474 8.335978 7.855734 8.669678 35 H 6.285693 4.733353 7.231020 5.924769 7.082846 36 H 7.730877 6.404685 8.796007 7.651053 8.768078 37 H 6.552596 5.579902 7.656352 6.838681 7.787933 38 H 6.978734 5.310196 7.832125 6.383151 7.578834 39 H 8.873948 7.091733 9.763326 8.169180 9.456006 40 H 11.188846 10.285249 12.428893 11.618820 12.633573 41 H 11.281128 9.558831 12.219642 10.642347 11.935441 42 H 9.202945 8.551647 10.313483 9.734854 10.562847 43 H 2.923427 4.331199 4.262771 5.333466 5.311834 44 H 9.618712 8.165427 10.318889 8.973212 10.027846 45 H 1.084340 3.408943 2.131698 3.879119 3.393972 46 H 3.398046 1.083132 3.877351 2.147259 3.402206 47 H 2.148157 3.878607 1.084349 3.414404 2.162332 48 H 3.879363 2.149720 3.414544 1.084489 2.161010 31 32 33 34 35 31 C 0.000000 32 H 9.823707 0.000000 33 H 8.386500 3.253860 0.000000 34 H 10.030578 2.624634 1.777929 0.000000 35 H 8.327874 3.063778 4.292532 4.775768 0.000000 36 H 10.051889 2.499711 4.737051 4.549284 1.775346 37 H 9.102029 2.477938 4.869062 4.902120 1.773614 38 H 8.745167 4.050719 2.622715 3.475635 3.514441 39 H 10.606499 4.337767 4.556665 4.591373 3.577309 40 H 13.993650 4.506533 6.160051 4.655321 6.452505 41 H 13.083342 5.824123 6.625380 6.122474 5.582195 42 H 11.830224 4.954450 3.585703 2.555490 6.887867 43 H 6.649067 5.159524 4.729268 5.470314 5.943610 44 H 10.997725 7.017089 4.780943 5.205496 7.182509 45 H 4.589081 6.864609 5.941122 7.129345 6.753055 46 H 4.603581 5.596290 4.526093 6.056766 3.869563 47 H 2.682138 8.978496 7.733823 9.167755 8.252216 48 H 2.681942 8.070589 6.727553 8.381812 6.135309 36 37 38 39 40 36 H 0.000000 37 H 1.771308 0.000000 38 H 4.018303 4.842591 0.000000 39 H 3.205284 4.743620 2.432905 0.000000 40 H 4.946659 6.149070 6.084365 4.956982 0.000000 41 H 4.553183 6.318606 4.793437 2.498958 4.304711 42 H 6.468602 7.230302 4.530845 5.380062 4.748737 43 H 6.824451 5.581493 6.726693 8.407202 9.392735 44 H 7.345036 8.397390 3.696219 4.730174 7.240066 45 H 8.042487 6.770388 7.497791 9.375021 11.223793 46 H 5.572432 4.960096 4.416414 6.081548 9.536624 47 H 9.782557 8.573583 8.855939 10.817551 13.327622 48 H 7.894528 7.246123 6.473544 8.144941 11.962007 41 42 43 44 45 41 H 0.000000 42 H 6.270318 0.000000 43 H 10.538329 7.691516 0.000000 44 H 5.902647 4.174073 9.359175 0.000000 45 H 11.715910 9.235883 2.258223 10.083017 0.000000 46 H 8.546057 8.019339 4.805588 7.442746 4.302882 47 H 13.267826 11.113988 4.708931 11.232109 2.452897 48 H 10.588143 10.145889 6.355206 8.950841 4.963582 46 47 48 46 H 0.000000 47 H 4.961699 0.000000 48 H 2.478310 4.310779 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689795 0.0620910 0.0589389 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2569173719 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000009 -0.000092 0.000092 Rot= 1.000000 -0.000059 -0.000012 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 578. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2396 131. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 578. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3398 453. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360461 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000020078 0.000001183 -0.000061114 2 9 -0.000005808 0.000000863 -0.000002503 3 9 0.000003967 -0.000000135 0.000005460 4 8 0.000015580 0.000001731 -0.000008801 5 7 0.000011384 0.000008330 0.000034365 6 7 0.000034478 -0.000006827 0.000007022 7 7 0.000017129 0.000000544 -0.000035811 8 7 0.000037906 -0.000022611 -0.000002373 9 7 -0.000026766 -0.000008313 0.000012709 10 6 -0.000020215 -0.000014951 0.000041881 11 6 0.000001212 0.000011065 -0.000027296 12 6 0.000005784 0.000007166 -0.000011467 13 6 0.000001208 0.000016770 -0.000082915 14 6 0.000004821 -0.000012705 -0.000028858 15 6 -0.000008488 -0.000014247 0.000090875 16 6 -0.000033188 -0.000018086 0.000044961 17 6 0.000011947 0.000003592 0.000017819 18 6 -0.000048365 -0.000001944 -0.000023001 19 6 0.000023154 0.000000727 0.000019047 20 6 -0.000030006 -0.000009172 0.000017050 21 6 -0.000023050 -0.000006954 -0.000013135 22 6 0.000025849 0.000000168 0.000020926 23 6 0.000011805 0.000013629 -0.000038819 24 6 0.000029859 0.000000953 0.000003014 25 6 -0.000038669 0.000005375 0.000039796 26 6 0.000017902 0.000008423 -0.000013934 27 6 -0.000004753 0.000011578 -0.000034237 28 6 -0.000035542 -0.000013136 0.000013426 29 6 0.000001384 -0.000007051 0.000029371 30 6 -0.000002471 0.000004539 -0.000017318 31 6 0.000029590 0.000018860 -0.000015770 32 1 0.000013282 -0.000007077 0.000003954 33 1 0.000000767 0.000001317 -0.000000509 34 1 -0.000008364 -0.000001786 -0.000001660 35 1 -0.000003553 0.000005797 0.000008089 36 1 0.000000626 0.000001539 -0.000002376 37 1 -0.000003671 0.000001695 -0.000004390 38 1 -0.000002257 0.000012313 0.000000965 39 1 0.000009535 0.000003321 0.000007553 40 1 -0.000004427 -0.000004045 -0.000003217 41 1 -0.000003541 0.000003679 0.000000075 42 1 -0.000002205 0.000002871 0.000009715 43 1 0.000010222 -0.000000763 -0.000007015 44 1 0.000001762 -0.000000085 0.000004655 45 1 -0.000005169 -0.000006367 0.000007852 46 1 0.000002923 0.000001379 0.000003897 47 1 0.000007525 0.000000087 0.000001552 48 1 -0.000001016 0.000006761 -0.000009508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090875 RMS 0.000019772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047539 RMS 0.000009422 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -1.47D-07 DEPred=-9.54D-08 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.81D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00243 0.00353 0.00367 0.00625 Eigenvalues --- 0.00737 0.00957 0.01238 0.01375 0.01466 Eigenvalues --- 0.01647 0.01739 0.01793 0.01945 0.02003 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02400 0.02410 0.02445 0.02897 0.03469 Eigenvalues --- 0.03762 0.04675 0.04836 0.05002 0.05276 Eigenvalues --- 0.05509 0.05617 0.05628 0.05819 0.06250 Eigenvalues --- 0.07069 0.07966 0.08130 0.09387 0.12871 Eigenvalues --- 0.14890 0.15930 0.15990 0.15997 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16029 0.16082 0.16134 0.16254 0.17190 Eigenvalues --- 0.17703 0.18995 0.19160 0.21885 0.22092 Eigenvalues --- 0.22482 0.22916 0.23563 0.23615 0.24063 Eigenvalues --- 0.24251 0.24742 0.24822 0.24989 0.25004 Eigenvalues --- 0.25048 0.25366 0.25696 0.25837 0.26082 Eigenvalues --- 0.26705 0.27146 0.27896 0.28553 0.30487 Eigenvalues --- 0.30987 0.32241 0.32688 0.33573 0.34429 Eigenvalues --- 0.34520 0.34620 0.34672 0.34822 0.35085 Eigenvalues --- 0.35363 0.35436 0.35472 0.35530 0.35541 Eigenvalues --- 0.35621 0.35637 0.35898 0.35912 0.36163 Eigenvalues --- 0.36242 0.40404 0.40774 0.41122 0.41545 Eigenvalues --- 0.41986 0.42449 0.43635 0.44804 0.45445 Eigenvalues --- 0.45827 0.46163 0.46606 0.46993 0.47089 Eigenvalues --- 0.47481 0.47862 0.48416 0.50770 0.51116 Eigenvalues --- 0.51774 0.53368 0.53972 0.55514 0.60238 Eigenvalues --- 0.62167 0.65939 1.25788 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.29866020D-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: 1.21173 0.32805 -0.97405 0.43426 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00139405 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000133 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33848 -0.00005 -0.00006 -0.00014 -0.00020 3.33828 R2 3.25762 0.00002 0.00001 0.00005 0.00006 3.25768 R3 2.57300 -0.00000 -0.00001 -0.00001 -0.00003 2.57297 R4 2.54970 -0.00001 0.00003 -0.00000 0.00003 2.54973 R5 2.67558 0.00002 0.00004 0.00004 0.00008 2.67565 R6 1.84889 0.00001 0.00000 0.00002 0.00002 1.84890 R7 2.57529 0.00003 0.00005 0.00002 0.00007 2.57536 R8 2.75627 -0.00001 -0.00001 -0.00000 -0.00001 2.75626 R9 2.54554 -0.00000 -0.00003 -0.00000 -0.00003 2.54551 R10 2.45657 0.00001 -0.00000 0.00003 0.00003 2.45660 R11 2.61763 -0.00003 -0.00002 -0.00005 -0.00007 2.61755 R12 2.50759 0.00001 0.00001 0.00001 0.00002 2.50761 R13 2.50971 -0.00003 0.00001 -0.00003 -0.00003 2.50969 R14 2.56835 -0.00003 -0.00002 -0.00004 -0.00007 2.56828 R15 2.20059 -0.00003 -0.00001 -0.00001 -0.00003 2.20057 R16 2.97106 0.00002 -0.00001 0.00000 -0.00000 2.97106 R17 2.93943 -0.00001 -0.00002 0.00001 -0.00001 2.93942 R18 2.91492 0.00002 -0.00002 0.00002 0.00001 2.91493 R19 2.90993 0.00002 0.00001 0.00003 0.00004 2.90997 R20 2.85847 0.00002 0.00003 0.00003 0.00005 2.85852 R21 2.06551 -0.00000 0.00001 0.00001 0.00002 2.06553 R22 2.06319 0.00000 -0.00001 0.00001 -0.00000 2.06319 R23 2.05798 0.00000 0.00001 0.00000 0.00001 2.05800 R24 2.64274 0.00005 0.00003 0.00006 0.00009 2.64283 R25 2.64678 -0.00002 -0.00003 -0.00004 -0.00007 2.64671 R26 2.06116 -0.00001 -0.00001 -0.00002 -0.00003 2.06113 R27 2.06476 -0.00000 0.00000 0.00000 0.00001 2.06477 R28 2.06594 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62253 -0.00002 0.00001 -0.00003 -0.00002 2.62251 R30 2.63602 0.00002 0.00001 0.00003 0.00004 2.63606 R31 2.04669 0.00000 0.00000 0.00000 0.00001 2.04670 R32 2.59818 0.00001 0.00001 0.00001 0.00002 2.59820 R33 2.78592 0.00002 0.00000 0.00003 0.00004 2.78596 R34 2.62584 0.00002 -0.00001 0.00003 0.00002 2.62586 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62424 -0.00002 -0.00002 -0.00004 -0.00006 2.62418 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00001 0.00001 0.00001 2.04226 R39 2.04061 0.00000 -0.00000 0.00000 -0.00000 2.04061 R40 2.65946 -0.00001 -0.00000 -0.00001 -0.00001 2.65945 R41 2.65828 0.00002 -0.00001 0.00001 0.00001 2.65828 R42 2.04315 0.00000 0.00001 -0.00000 0.00000 2.04316 R43 2.62217 -0.00002 -0.00002 -0.00003 -0.00004 2.62212 R44 2.04911 0.00001 0.00001 0.00002 0.00003 2.04914 R45 2.62406 -0.00001 0.00000 -0.00000 -0.00000 2.62406 R46 2.04682 -0.00001 -0.00000 -0.00001 -0.00001 2.04682 R47 2.65830 0.00001 -0.00000 0.00002 0.00001 2.65831 R48 2.04912 0.00001 0.00001 0.00001 0.00002 2.04914 R49 2.65592 -0.00001 -0.00001 -0.00001 -0.00003 2.65589 R50 2.04939 0.00001 0.00001 0.00001 0.00002 2.04941 R51 2.70507 0.00001 0.00001 0.00001 0.00002 2.70509 A1 1.55786 0.00001 0.00001 0.00003 0.00005 1.55791 A2 1.87568 0.00000 0.00004 -0.00002 0.00001 1.87570 A3 2.10120 0.00001 -0.00003 0.00002 -0.00001 2.10120 A4 1.90664 0.00000 -0.00000 0.00002 0.00002 1.90666 A5 2.27520 -0.00001 0.00002 -0.00005 -0.00003 2.27518 A6 1.96261 0.00001 0.00001 0.00001 0.00002 1.96263 A7 1.79294 -0.00002 0.00000 -0.00006 -0.00006 1.79288 A8 1.79302 0.00002 0.00004 -0.00001 0.00003 1.79306 A9 1.87068 -0.00001 0.00000 -0.00006 -0.00006 1.87062 A10 1.90423 -0.00001 -0.00005 -0.00004 -0.00009 1.90414 A11 1.93051 0.00000 -0.00004 -0.00000 -0.00005 1.93046 A12 1.91925 0.00001 0.00005 0.00005 0.00010 1.91935 A13 1.91026 0.00001 0.00006 0.00001 0.00007 1.91033 A14 1.92808 -0.00000 -0.00001 0.00004 0.00002 1.92810 A15 1.94559 -0.00001 -0.00002 -0.00003 -0.00005 1.94554 A16 1.97971 0.00001 0.00004 0.00001 0.00005 1.97976 A17 1.85168 0.00001 0.00004 0.00004 0.00008 1.85176 A18 1.91833 0.00000 0.00000 0.00002 0.00002 1.91835 A19 1.89482 0.00000 -0.00001 0.00001 -0.00000 1.89482 A20 1.86916 -0.00001 -0.00005 -0.00005 -0.00010 1.86906 A21 1.95457 -0.00000 -0.00002 0.00004 0.00002 1.95459 A22 1.88913 0.00000 -0.00004 0.00003 -0.00001 1.88913 A23 1.87318 -0.00001 0.00002 -0.00008 -0.00006 1.87312 A24 1.89723 0.00000 0.00000 0.00001 0.00001 1.89724 A25 1.94225 -0.00000 0.00001 -0.00003 -0.00002 1.94223 A26 1.90633 0.00000 0.00003 0.00002 0.00005 1.90638 A27 2.14571 -0.00001 -0.00004 -0.00004 -0.00008 2.14562 A28 2.10988 0.00000 0.00001 0.00002 0.00003 2.10992 A29 2.02759 0.00001 0.00003 0.00002 0.00005 2.02764 A30 1.92874 -0.00001 -0.00003 -0.00005 -0.00008 1.92866 A31 1.93233 0.00000 -0.00000 -0.00000 -0.00000 1.93233 A32 1.91788 0.00000 0.00002 0.00001 0.00002 1.91791 A33 1.89902 0.00000 0.00000 0.00001 0.00002 1.89904 A34 1.89551 0.00001 0.00001 0.00002 0.00003 1.89554 A35 1.88948 -0.00000 0.00000 0.00000 0.00001 1.88948 A36 1.97865 -0.00000 -0.00000 -0.00000 -0.00000 1.97865 A37 2.10621 0.00003 -0.00000 0.00009 0.00008 2.10629 A38 2.19770 -0.00003 0.00000 -0.00009 -0.00009 2.19761 A39 2.08123 0.00001 0.00001 0.00001 0.00002 2.08125 A40 2.04052 0.00000 0.00001 0.00002 0.00004 2.04055 A41 2.16144 -0.00001 -0.00002 -0.00003 -0.00006 2.16138 A42 2.13342 -0.00000 -0.00001 -0.00001 -0.00002 2.13340 A43 2.05957 -0.00001 -0.00002 -0.00004 -0.00007 2.05950 A44 2.09017 0.00001 0.00004 0.00005 0.00009 2.09026 A45 1.99845 0.00000 -0.00001 0.00001 0.00001 1.99845 A46 2.07727 0.00001 -0.00001 0.00002 0.00002 2.07729 A47 2.20746 -0.00001 0.00001 -0.00003 -0.00002 2.20744 A48 2.04636 0.00000 -0.00001 0.00000 -0.00001 2.04636 A49 2.11144 0.00001 -0.00001 0.00003 0.00002 2.11147 A50 2.12538 -0.00001 0.00002 -0.00004 -0.00002 2.12536 A51 2.06729 -0.00000 -0.00001 -0.00001 -0.00001 2.06727 A52 2.12070 0.00000 0.00000 0.00001 0.00001 2.12072 A53 2.09519 -0.00000 0.00000 -0.00000 0.00000 2.09519 A54 1.92921 -0.00001 -0.00001 -0.00001 -0.00002 1.92918 A55 2.14354 0.00001 0.00003 0.00003 0.00007 2.14361 A56 2.21042 -0.00000 -0.00002 -0.00003 -0.00005 2.21037 A57 1.92718 -0.00002 -0.00002 -0.00005 -0.00007 1.92711 A58 2.10389 0.00002 0.00002 0.00007 0.00009 2.10397 A59 2.25212 -0.00000 -0.00000 -0.00001 -0.00001 2.25210 A60 2.06875 -0.00001 -0.00002 -0.00003 -0.00005 2.06870 A61 2.08417 0.00000 -0.00001 0.00002 0.00000 2.08418 A62 2.13026 0.00001 0.00003 0.00002 0.00005 2.13031 A63 2.12483 -0.00002 -0.00000 -0.00003 -0.00003 2.12480 A64 2.08903 0.00001 0.00001 0.00001 0.00003 2.08906 A65 2.06932 0.00001 -0.00001 0.00002 0.00001 2.06933 A66 2.00294 0.00001 -0.00002 0.00005 0.00002 2.00296 A67 2.12321 -0.00001 0.00002 -0.00005 -0.00003 2.12319 A68 2.15702 -0.00000 0.00000 -0.00000 0.00000 2.15703 A69 2.11127 -0.00000 0.00001 -0.00001 0.00000 2.11127 A70 2.10103 -0.00000 0.00000 -0.00003 -0.00002 2.10101 A71 2.07088 0.00001 -0.00001 0.00003 0.00002 2.07090 A72 2.11163 -0.00001 -0.00001 -0.00003 -0.00003 2.11159 A73 2.07511 0.00000 0.00001 0.00000 0.00001 2.07512 A74 2.09644 0.00001 0.00000 0.00003 0.00003 2.09647 A75 2.09268 0.00000 0.00002 0.00001 0.00002 2.09270 A76 2.09775 0.00000 -0.00001 0.00001 0.00001 2.09775 A77 2.09276 -0.00000 -0.00001 -0.00002 -0.00003 2.09273 A78 2.09228 0.00001 0.00002 0.00002 0.00004 2.09232 A79 2.09865 -0.00000 -0.00002 -0.00001 -0.00003 2.09862 A80 2.09226 -0.00000 -0.00000 -0.00001 -0.00001 2.09224 A81 2.08919 -0.00000 -0.00003 -0.00001 -0.00004 2.08915 A82 2.09635 0.00000 0.00002 0.00001 0.00003 2.09637 A83 2.09765 0.00000 0.00001 0.00001 0.00002 2.09766 A84 3.14148 -0.00000 -0.00001 0.00003 0.00002 3.14150 A85 3.14122 0.00000 -0.00008 0.00022 0.00013 3.14135 D1 0.00660 0.00000 0.00006 0.00014 0.00020 0.00679 D2 3.11223 0.00000 0.00006 -0.00001 0.00004 3.11228 D3 -0.00328 -0.00000 -0.00003 -0.00009 -0.00013 -0.00341 D4 3.13652 -0.00000 0.00017 -0.00002 0.00015 3.13667 D5 -2.79876 -0.00000 0.00035 -0.00025 0.00011 -2.79865 D6 -0.72123 0.00000 0.00039 -0.00024 0.00015 -0.72109 D7 1.40308 -0.00000 0.00031 -0.00023 0.00009 1.40317 D8 3.12320 -0.00000 -0.00040 -0.00006 -0.00047 3.12273 D9 -0.00235 0.00000 0.00007 0.00014 0.00021 -0.00215 D10 -0.98785 0.00000 -0.00015 0.00012 -0.00002 -0.98787 D11 1.10330 0.00000 -0.00018 0.00019 0.00000 1.10330 D12 -3.12436 0.00001 -0.00016 0.00019 0.00003 -3.12433 D13 2.13387 -0.00000 -0.00073 -0.00013 -0.00086 2.13300 D14 -2.05817 -0.00000 -0.00076 -0.00007 -0.00083 -2.05901 D15 -0.00264 -0.00000 -0.00074 -0.00007 -0.00081 -0.00345 D16 -0.00237 -0.00001 0.00004 -0.00044 -0.00040 -0.00276 D17 -3.13820 0.00000 0.00003 0.00002 0.00004 -3.13815 D18 -3.12580 -0.00000 0.00057 -0.00020 0.00037 -3.12543 D19 0.02156 0.00001 0.00056 0.00025 0.00081 0.02237 D20 -0.00796 -0.00000 -0.00007 -0.00014 -0.00021 -0.00817 D21 -3.11137 -0.00000 -0.00007 0.00001 -0.00005 -3.11142 D22 0.00546 0.00000 0.00004 0.00007 0.00011 0.00556 D23 -3.13473 -0.00000 -0.00007 -0.00000 -0.00007 -3.13480 D24 0.00643 0.00000 -0.00015 0.00019 0.00004 0.00647 D25 -3.13949 -0.00000 -0.00001 -0.00015 -0.00015 -3.13964 D26 0.00585 0.00001 -0.00013 0.00052 0.00039 0.00624 D27 3.14141 -0.00000 -0.00011 0.00004 -0.00007 3.14134 D28 -0.00783 -0.00000 0.00018 -0.00045 -0.00027 -0.00810 D29 3.13819 -0.00000 0.00003 -0.00010 -0.00007 3.13812 D30 -0.92752 -0.00000 0.00006 -0.00012 -0.00006 -0.92757 D31 1.24899 -0.00000 0.00008 -0.00011 -0.00003 1.24895 D32 -2.98714 -0.00000 0.00006 -0.00014 -0.00008 -2.98722 D33 -2.99533 0.00000 0.00009 -0.00007 0.00002 -2.99531 D34 -0.81883 0.00000 0.00011 -0.00006 0.00005 -0.81878 D35 1.22823 0.00000 0.00009 -0.00009 0.00000 1.22823 D36 1.16681 -0.00000 0.00004 -0.00015 -0.00011 1.16670 D37 -2.93988 0.00000 0.00006 -0.00014 -0.00008 -2.93996 D38 -0.89281 -0.00000 0.00004 -0.00017 -0.00013 -0.89294 D39 1.14716 0.00001 -0.00005 0.00013 0.00008 1.14724 D40 -0.93924 0.00000 0.00001 0.00006 0.00007 -0.93917 D41 -3.03936 -0.00000 -0.00003 0.00004 0.00001 -3.03936 D42 -3.08899 -0.00000 -0.00005 0.00007 0.00002 -3.08897 D43 1.10780 -0.00000 0.00001 -0.00001 0.00001 1.10780 D44 -0.99233 -0.00001 -0.00003 -0.00002 -0.00005 -0.99238 D45 -0.97862 0.00001 0.00005 0.00014 0.00018 -0.97844 D46 -3.06503 0.00001 0.00011 0.00006 0.00017 -3.06486 D47 1.11804 0.00000 0.00006 0.00004 0.00011 1.11815 D48 -3.10276 0.00001 -0.00001 0.00010 0.00009 -3.10267 D49 0.04331 0.00000 -0.00006 0.00004 -0.00002 0.04329 D50 1.12315 0.00001 -0.00002 0.00016 0.00015 1.12330 D51 -2.01396 0.00001 -0.00007 0.00011 0.00003 -2.01392 D52 -0.99255 -0.00000 -0.00011 0.00007 -0.00003 -0.99259 D53 2.15352 -0.00001 -0.00016 0.00002 -0.00015 2.15337 D54 1.12814 0.00000 0.00010 0.00015 0.00025 1.12839 D55 -0.97716 0.00000 0.00012 0.00016 0.00028 -0.97688 D56 -3.06349 0.00000 0.00011 0.00015 0.00026 -3.06323 D57 -1.08234 -0.00000 0.00006 0.00014 0.00020 -1.08213 D58 3.09555 -0.00000 0.00008 0.00015 0.00024 3.09578 D59 1.00921 -0.00000 0.00007 0.00015 0.00021 1.00943 D60 -3.12155 0.00000 0.00013 0.00019 0.00032 -3.12123 D61 1.05633 0.00000 0.00015 0.00020 0.00035 1.05668 D62 -1.03000 0.00000 0.00014 0.00019 0.00033 -1.02967 D63 1.96218 0.00000 0.00002 -0.00026 -0.00024 1.96194 D64 -1.22017 -0.00000 0.00002 -0.00043 -0.00041 -1.22059 D65 -2.12986 -0.00000 0.00002 -0.00027 -0.00025 -2.13012 D66 0.97097 -0.00001 0.00002 -0.00044 -0.00042 0.97055 D67 -0.07466 -0.00000 -0.00003 -0.00028 -0.00030 -0.07496 D68 3.02617 -0.00001 -0.00003 -0.00044 -0.00047 3.02570 D69 -0.00152 0.00000 -0.00000 0.00000 -0.00000 -0.00152 D70 3.14109 -0.00000 -0.00002 -0.00003 -0.00005 3.14104 D71 3.13579 0.00000 0.00005 0.00005 0.00010 3.13589 D72 -0.00478 0.00000 0.00003 0.00002 0.00005 -0.00473 D73 -3.14145 0.00000 0.00002 0.00003 0.00006 -3.14140 D74 0.00758 0.00000 0.00004 0.00002 0.00006 0.00764 D75 0.00433 -0.00000 -0.00003 -0.00002 -0.00005 0.00428 D76 -3.12982 -0.00000 -0.00001 -0.00003 -0.00004 -3.12987 D77 -3.13871 -0.00000 -0.00003 -0.00004 -0.00007 -3.13879 D78 0.00304 -0.00000 -0.00003 -0.00005 -0.00008 0.00296 D79 0.00188 -0.00000 -0.00001 -0.00001 -0.00002 0.00186 D80 -3.13955 -0.00000 -0.00001 -0.00001 -0.00003 -3.13958 D81 -0.00110 0.00000 0.00001 0.00001 0.00002 -0.00108 D82 -3.14132 0.00000 0.00000 -0.00001 -0.00001 -3.14133 D83 3.13293 0.00000 -0.00001 0.00002 0.00001 3.13294 D84 -0.00729 -0.00000 -0.00001 0.00000 -0.00001 -0.00731 D85 -0.00034 0.00000 0.00000 0.00004 0.00004 -0.00030 D86 -3.13995 -0.00000 -0.00022 -0.00004 -0.00026 -3.14022 D87 3.13972 0.00000 0.00012 0.00011 0.00023 3.13995 D88 0.00011 0.00000 -0.00010 0.00003 -0.00007 0.00003 D89 -3.08996 -0.00000 -0.00204 0.00004 -0.00200 -3.09196 D90 0.05216 -0.00000 -0.00203 0.00005 -0.00198 0.05017 D91 0.05322 -0.00000 -0.00216 -0.00004 -0.00220 0.05102 D92 -3.08784 -0.00000 -0.00216 -0.00003 -0.00218 -3.09003 D93 -3.14133 -0.00000 0.00001 -0.00000 0.00001 -3.14133 D94 0.00172 -0.00000 -0.00001 -0.00001 -0.00001 0.00171 D95 0.00010 -0.00000 0.00001 0.00000 0.00001 0.00011 D96 -3.14003 -0.00000 -0.00001 -0.00000 -0.00001 -3.14004 D97 3.14098 0.00000 -0.00000 0.00000 -0.00000 3.14097 D98 -0.00209 0.00000 0.00001 0.00001 0.00002 -0.00207 D99 -0.00196 0.00000 0.00000 0.00002 0.00002 -0.00194 D100 3.13816 0.00000 0.00002 0.00002 0.00004 3.13820 D101 -3.13908 -0.00000 -0.00011 0.00001 -0.00010 -3.13918 D102 0.00630 -0.00000 -0.00026 0.00002 -0.00024 0.00606 D103 0.00199 -0.00000 -0.00012 -0.00000 -0.00012 0.00187 D104 -3.13581 -0.00000 -0.00026 0.00001 -0.00026 -3.13607 D105 3.13960 0.00000 0.00008 -0.00001 0.00007 3.13968 D106 -0.00036 -0.00000 0.00006 -0.00001 0.00004 -0.00032 D107 -0.00148 0.00000 0.00009 0.00000 0.00009 -0.00139 D108 -3.14144 -0.00000 0.00006 -0.00000 0.00006 -3.14138 D109 -0.00118 0.00000 0.00006 0.00001 0.00007 -0.00111 D110 -3.14090 -0.00000 -0.00002 -0.00000 -0.00002 -3.14092 D111 3.13669 0.00000 0.00021 -0.00000 0.00021 3.13690 D112 -0.00303 -0.00000 0.00013 -0.00001 0.00012 -0.00291 D113 0.00017 -0.00000 -0.00001 -0.00001 -0.00002 0.00015 D114 -3.14064 -0.00000 -0.00004 0.00000 -0.00004 -3.14067 D115 3.14011 -0.00000 0.00001 -0.00000 0.00001 3.14012 D116 -0.00069 0.00000 -0.00001 0.00000 -0.00001 -0.00070 D117 -0.00017 -0.00000 0.00001 -0.00001 0.00000 -0.00017 D118 -3.14130 -0.00000 -0.00002 -0.00002 -0.00004 -3.14135 D119 3.13956 0.00000 0.00010 -0.00000 0.00009 3.13965 D120 -0.00158 -0.00000 0.00006 -0.00001 0.00005 -0.00153 D121 0.00067 0.00000 -0.00004 0.00001 -0.00003 0.00064 D122 -3.14138 0.00000 -0.00000 0.00002 0.00002 -3.14136 D123 3.14148 0.00000 -0.00002 0.00001 -0.00001 3.14147 D124 -0.00057 0.00000 0.00002 0.00001 0.00003 -0.00054 Item Value Threshold Converged? Maximum Force 0.000048 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.009148 0.000006 NO RMS Displacement 0.001394 0.000004 NO Predicted change in Energy=-6.099244D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764297 -1.781093 2.571827 2 9 0 -3.577662 -1.138907 1.743351 3 9 0 -7.049681 -1.127518 -1.420039 4 8 0 -0.882472 0.273558 -1.280108 5 7 0 -2.121553 2.064616 0.711708 6 7 0 1.551338 -1.020838 0.240540 7 7 0 -1.798139 2.770764 -0.408134 8 7 0 -3.446556 3.818794 0.733363 9 7 0 8.667177 0.999383 -1.656462 10 6 0 -1.573589 -0.217826 -0.146238 11 6 0 -0.893356 -1.575898 0.259695 12 6 0 -1.442798 0.809585 1.014284 13 6 0 -3.058491 -0.467028 -0.481372 14 6 0 -0.818084 -2.547192 -0.932859 15 6 0 0.479745 -1.402076 0.870050 16 6 0 -3.987526 -0.910695 0.465162 17 6 0 -3.547755 -0.259653 -1.777226 18 6 0 2.665907 -0.992760 1.062480 19 6 0 -5.327105 -1.140243 0.184550 20 6 0 -4.884745 -0.475917 -2.111220 21 6 0 -3.104660 2.705970 1.372500 22 6 0 2.426248 -1.374323 2.361461 23 6 0 -5.752148 -0.912813 -1.118697 24 6 0 3.960828 -0.571664 0.497401 25 6 0 -2.624035 3.807679 -0.348500 26 6 0 5.140652 -0.578219 1.264550 27 6 0 4.032136 -0.149387 -0.842528 28 6 0 6.350486 -0.175806 0.717093 29 6 0 5.237234 0.255000 -1.401454 30 6 0 6.407967 0.245149 -0.623930 31 6 0 7.653742 0.660944 -1.193381 32 1 0 -1.532952 -2.017397 1.028272 33 1 0 -0.384287 1.023623 1.174769 34 1 0 -1.874047 0.421742 1.936033 35 1 0 -0.169095 -2.145770 -1.712161 36 1 0 -1.811172 -2.718438 -1.355100 37 1 0 -0.415045 -3.508881 -0.604381 38 1 0 -1.071984 1.231062 -1.347434 39 1 0 -2.850988 0.073424 -2.536571 40 1 0 -6.007302 -1.482343 0.954733 41 1 0 -5.250726 -0.311886 -3.118102 42 1 0 -3.526914 2.337068 2.296381 43 1 0 3.115826 -1.437186 3.190069 44 1 0 -2.625089 4.576580 -1.108611 45 1 0 5.120382 -0.902992 2.298929 46 1 0 3.127299 -0.142028 -1.437828 47 1 0 7.252058 -0.186446 1.319495 48 1 0 5.278229 0.579095 -2.435583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466698 0.000000 3 F 8.798887 4.697030 0.000000 4 O 4.665923 4.289570 6.325904 0.000000 5 N 5.155352 3.667029 6.246640 2.951362 0.000000 6 N 2.575330 5.345935 8.760504 3.148215 4.819974 7 N 6.013788 4.804281 6.618100 2.799075 1.362824 8 N 7.243616 5.061232 6.487346 4.816357 2.198464 9 N 9.384295 12.886703 15.861880 9.584584 11.096830 10 C 3.911189 2.904350 5.695410 1.415895 2.499175 11 C 2.852346 3.098016 6.397101 2.406573 3.868608 12 C 3.742836 2.980907 6.412133 2.421885 1.458548 13 C 5.065816 2.381250 4.152945 2.433414 2.951358 14 C 3.920926 4.093976 6.409807 2.842773 5.066794 15 C 1.766542 4.158661 7.874779 3.047386 4.337023 16 C 5.270242 1.361557 3.602471 3.753635 3.520669 17 C 6.310534 3.628836 3.625502 2.763182 3.692028 18 C 2.552591 6.282285 10.028645 4.436471 5.691253 19 C 6.573808 2.343163 2.354175 4.888642 4.563395 20 C 7.452926 4.123802 2.364163 4.155797 4.696644 21 C 6.044911 3.891573 6.169044 4.229784 1.347027 22 C 1.723891 6.040234 10.205582 5.188850 5.935527 23 C 7.539094 3.601504 1.349259 5.014706 5.039512 24 C 3.997971 7.661788 11.190034 5.227953 6.632590 25 C 7.158455 5.454719 6.714962 4.048573 2.101142 26 C 4.723173 8.749436 12.494518 6.593848 7.747892 27 C 4.999906 8.097836 11.139880 4.952144 6.722004 28 C 6.101024 10.027407 13.602851 7.517075 8.763273 29 C 6.319795 9.462303 12.364465 6.120937 7.867141 30 C 6.794817 10.355309 13.550878 7.319964 8.823100 31 C 8.222214 11.747694 14.813529 8.545440 10.057637 32 H 2.777725 2.337503 6.100853 3.316658 4.136362 33 H 3.337282 3.898392 7.469131 2.614805 2.077542 34 H 3.495365 2.318417 6.360081 3.368789 2.063798 35 H 4.399633 4.957083 6.961655 2.559047 5.235893 36 H 4.788780 3.900744 5.475146 3.133711 5.219735 37 H 3.803209 4.596822 7.096097 3.870651 5.975628 38 H 5.273103 4.631213 6.426588 0.978398 2.456923 39 H 6.527270 4.507276 4.507541 2.343888 3.879206 40 H 6.968414 2.577405 2.617632 5.860169 5.266784 41 H 8.409183 5.207382 2.604787 4.775208 5.486978 42 H 5.953958 3.520059 6.182639 4.903307 2.135523 43 H 2.455643 6.854542 11.166312 6.236626 6.770157 44 H 8.090338 6.458164 7.225700 4.645657 3.142781 45 H 4.452079 8.718962 12.727591 7.087173 7.985711 46 H 4.934334 7.488002 10.224600 4.034334 6.086068 47 H 6.797226 10.879783 14.592135 8.552199 9.659258 48 H 7.142845 9.941923 12.486843 6.275565 8.177346 6 7 8 9 10 6 N 0.000000 7 N 5.100590 0.000000 8 N 6.974515 2.262446 0.000000 9 N 7.636431 10.687326 12.665025 0.000000 10 C 3.249553 3.008434 4.536078 10.422843 0.000000 11 C 2.506987 4.489777 5.987145 10.085014 1.572215 12 C 3.593602 2.448624 3.626197 10.458513 1.555472 13 C 4.698763 3.475219 4.471515 11.875288 1.542514 14 C 3.052995 5.432908 7.085968 10.152437 2.572063 15 C 1.299976 4.922915 6.533912 8.898557 2.579044 16 C 5.544510 4.371407 4.767876 12.972709 2.584757 17 C 5.536382 3.757525 4.790306 12.280241 2.561094 18 C 1.385150 6.021173 7.785986 6.883061 4.476031 19 C 6.879707 5.301023 5.331952 14.276107 3.879324 20 C 6.873927 4.792554 5.348325 13.639571 3.858953 21 C 6.070317 2.209491 1.328069 12.274493 3.633087 22 C 2.321364 6.534359 8.006810 7.792777 4.860529 23 C 7.429677 5.450488 5.579784 14.555501 4.346152 24 C 2.464423 6.719934 8.614009 5.408978 5.582942 25 C 6.410560 1.326971 1.359077 11.708490 4.165217 26 C 3.758682 7.884186 9.662093 4.843297 6.870316 27 C 2.843734 6.535142 8.611662 4.844148 5.649217 28 C 4.896223 8.737762 10.580129 3.518792 7.971077 29 C 4.231990 7.537389 9.626333 3.519040 6.941646 30 C 5.092826 8.588683 10.569996 2.595963 8.009230 31 C 6.490290 9.716276 11.700469 1.164489 9.328043 32 H 3.335641 5.006004 6.148982 10.970479 2.149322 33 H 2.966353 2.749011 4.169570 9.483958 2.168108 34 H 4.085217 3.319455 3.931814 11.151551 2.198903 35 H 2.835208 5.341027 7.231761 9.379488 2.853364 36 H 4.090768 5.570300 7.054896 11.122446 2.787625 37 H 3.281906 6.433148 8.042042 10.194021 3.518972 38 H 3.804541 1.944290 4.082237 9.746816 1.947756 39 H 5.318856 3.593658 5.007491 11.588793 2.725852 40 H 7.606319 6.137049 5.891390 15.110183 4.740142 41 H 7.619131 5.363488 5.928855 14.055740 4.728864 42 H 6.425781 3.239006 2.155226 12.888375 4.038483 43 H 3.364623 7.402767 8.759315 7.761651 5.882890 44 H 7.112934 2.106060 2.154510 11.857982 5.001814 45 H 4.121763 8.287979 9.906497 5.643041 7.159437 46 H 2.464321 5.814169 7.976073 5.660465 4.875684 47 H 5.861618 9.676562 11.438787 3.502153 8.946586 48 H 4.859130 7.680426 9.831569 3.502661 7.267984 11 12 13 14 15 11 C 0.000000 12 C 2.561606 0.000000 13 C 2.542947 2.545033 0.000000 14 C 1.539890 3.930597 3.090363 0.000000 15 C 1.512664 2.934010 3.901252 2.499227 0.000000 16 C 3.171530 3.120343 1.398525 3.831181 4.512416 17 C 3.595467 3.656043 1.400580 3.660176 4.953176 18 C 3.694978 4.486895 5.952193 4.305326 2.232459 19 C 4.455735 4.424718 2.458308 4.853800 5.853031 20 C 4.770994 4.823722 2.447793 4.713433 6.206730 21 C 4.945968 2.546837 3.675172 6.175664 5.475075 22 C 3.934187 4.642613 6.243977 4.770101 2.452336 23 C 5.093870 5.107520 2.803694 5.201031 6.559800 24 C 4.962670 5.601267 7.088002 5.365292 3.598109 25 C 5.687535 3.498723 4.298782 6.632293 6.185455 26 C 6.197931 6.732789 8.383707 6.649210 4.749571 27 C 5.245026 5.860229 7.106920 5.411309 4.137830 28 C 7.392071 7.860953 9.489466 7.728791 5.999394 29 C 6.610275 7.125039 8.377764 6.688702 5.526241 30 C 7.576696 8.039704 9.494279 7.752962 6.331599 31 C 8.953646 9.361780 10.794962 9.062662 7.744678 32 H 1.093031 2.828455 2.647629 2.153545 2.110593 33 H 2.802502 1.091793 3.480834 4.169052 2.592955 34 H 2.786115 1.089045 2.834901 4.261475 3.162747 35 H 2.176585 4.217813 3.561126 1.090705 2.764397 36 H 2.180675 4.265751 2.718097 1.092628 3.454331 37 H 2.170675 4.724987 4.031849 1.093245 2.722724 38 H 3.239413 2.427521 2.753140 3.809402 3.776045 39 H 3.791001 3.890181 2.135179 3.684049 4.987580 40 H 5.161809 5.107952 3.433474 5.623601 6.488095 41 H 5.656316 5.730151 3.432537 5.424038 7.066269 42 H 5.137609 2.884530 3.974706 6.451492 5.662943 43 H 4.967884 5.528388 7.248646 5.805712 3.511786 44 H 6.536371 4.482716 5.100907 7.351482 7.021354 45 H 6.385634 6.903518 8.649514 6.957961 4.881218 46 H 4.593825 5.272969 6.267729 4.648210 3.731429 47 H 8.330757 8.757040 10.470399 8.704792 6.895214 48 H 7.070854 7.558235 8.626367 7.014049 6.154487 16 17 18 19 20 16 C 0.000000 17 C 2.376038 0.000000 18 C 6.680695 6.871024 0.000000 19 C 1.387771 2.791074 8.042434 0.000000 20 C 2.762568 1.394943 8.206817 2.430550 0.000000 21 C 3.831837 4.348796 6.861207 4.598243 5.042758 22 C 6.704282 7.352546 1.374910 8.056564 8.617578 23 C 2.371182 2.391574 8.696412 1.389547 1.388657 24 C 7.955646 7.851757 1.474265 9.310577 9.222702 25 C 4.978373 4.408821 7.281385 5.663272 5.154336 26 C 9.169143 9.210988 2.517348 10.538321 10.578983 27 C 8.161165 7.638099 2.491368 9.467422 9.012601 28 C 10.367160 10.208027 3.789832 11.729444 11.589643 29 C 9.483633 8.808070 3.773540 10.773457 10.173125 30 C 10.516100 10.035004 4.287121 11.844191 11.413033 31 C 11.863386 11.254417 5.718579 13.177456 12.623334 32 H 2.750784 3.875554 4.322207 3.984578 4.844285 33 H 4.150717 4.513158 3.658154 5.485826 5.770655 34 H 2.899249 4.129636 4.834779 4.175057 5.123510 35 H 4.565803 3.870014 4.131018 5.586919 5.018467 36 H 3.364194 3.039660 5.372792 4.150061 3.879107 37 H 4.545010 4.663359 4.312952 5.510099 5.607821 38 H 4.046357 2.921711 4.972414 5.106478 4.246680 39 H 3.357173 1.083064 6.672785 3.874099 2.149155 40 H 2.155448 3.874008 8.687684 1.082996 3.416591 41 H 3.846300 2.168129 8.978526 3.405807 1.083816 42 H 3.756792 4.830908 7.138718 4.448843 5.402179 43 H 7.626265 8.394278 2.219589 8.966850 9.645561 44 H 5.868831 4.968653 7.982845 6.454085 5.624855 45 H 9.290680 9.600287 2.749784 10.661935 10.942321 46 H 7.404927 6.684711 2.681076 8.666342 8.047223 47 H 11.295249 11.235257 4.663580 12.666221 12.615688 48 H 9.822831 8.890159 4.640194 11.058677 10.222735 21 22 23 24 25 21 C 0.000000 22 C 6.943902 0.000000 23 C 5.129410 8.900037 0.000000 24 C 7.837717 2.544389 9.852414 0.000000 25 C 2.099191 7.726732 5.715009 7.953277 0.000000 26 C 8.875963 3.033971 11.155488 1.407319 9.062472 27 C 7.999579 3.787465 9.817907 1.406703 7.759320 28 C 9.906259 4.420410 12.263240 2.432166 9.876520 29 C 9.126296 4.971506 11.054875 2.432743 8.690788 30 C 10.026537 5.233482 12.225141 2.813016 9.713111 31 C 11.247626 6.641228 13.498155 4.244489 10.781858 32 H 4.989886 4.226844 4.861193 5.705575 6.084199 33 H 3.204655 3.880399 6.150097 4.678012 3.884300 34 H 2.655122 4.679677 5.113911 6.091164 4.152847 35 H 6.455389 4.891354 5.748292 4.941279 6.582541 36 H 6.207826 5.794411 4.341366 6.430893 6.653133 37 H 7.054535 4.628769 5.957245 5.384183 7.647036 38 H 3.702048 5.725519 5.152907 5.655302 3.169492 39 H 4.719691 7.344108 3.376353 7.484783 4.334030 40 H 5.112908 8.550750 2.165313 10.020085 6.413208 41 H 5.820529 9.491592 2.147127 9.899094 5.616138 42 H 1.080715 7.015611 5.213075 8.231849 3.158051 43 H 7.691797 1.079842 9.873266 2.951883 8.542604 44 H 3.144055 8.542286 6.317597 8.512226 1.081193 45 H 9.029628 2.735766 11.397025 2.167913 9.443267 46 H 7.405832 4.055197 8.918550 2.150458 7.061491 47 H 10.753161 5.077911 13.250727 3.414151 10.782970 48 H 9.449758 5.912806 11.208443 3.414995 8.787801 26 27 28 29 30 26 C 0.000000 27 C 2.419191 0.000000 28 C 1.387567 2.794255 0.000000 29 C 2.794846 1.388593 2.431700 0.000000 30 C 2.418756 2.418267 1.406716 1.405438 0.000000 31 C 3.727275 3.727703 2.459378 2.459186 1.431474 32 H 6.831110 6.161133 8.101660 7.543394 8.420635 33 H 5.753166 4.995021 6.856039 6.231309 7.069375 34 H 7.117360 6.552067 8.335815 7.857286 8.670430 35 H 6.285813 4.732035 7.230973 5.923566 7.082266 36 H 7.731168 6.403671 8.796114 7.650066 8.767651 37 H 6.553430 5.578560 7.656898 6.837425 7.787593 38 H 6.978024 5.311555 7.831641 6.384501 7.579258 39 H 8.873527 7.092026 9.762969 8.169505 9.456000 40 H 11.188847 10.285778 12.428935 11.619362 12.633895 41 H 11.280927 9.559088 12.219466 10.642629 11.935506 42 H 9.202732 8.554206 10.313666 9.737520 10.564384 43 H 2.923246 4.331268 4.262594 5.333474 5.311782 44 H 9.618242 8.168489 10.318881 8.976521 10.029572 45 H 1.084356 3.408952 2.131704 3.879103 3.393996 46 H 3.398044 1.083128 3.877339 2.147273 3.402222 47 H 2.148148 3.878609 1.084358 3.414374 2.162328 48 H 3.879342 2.149712 3.414524 1.084500 2.160998 31 32 33 34 35 31 C 0.000000 32 H 9.823676 0.000000 33 H 8.387467 3.254027 0.000000 34 H 10.031412 2.624839 1.777967 0.000000 35 H 8.327278 3.063750 4.292519 4.775804 0.000000 36 H 10.051417 2.499865 4.737009 4.549312 1.775347 37 H 9.101631 2.477862 4.869282 4.902264 1.773624 38 H 8.745689 4.050798 2.622492 3.475552 3.514431 39 H 10.606541 4.337841 4.556483 4.591289 3.577292 40 H 13.994006 4.506827 6.160078 4.655350 6.452682 41 H 13.083434 5.824348 6.625296 6.122455 5.582362 42 H 11.831944 4.954326 3.585980 2.555443 6.887611 43 H 6.649020 5.159569 4.729462 5.470562 5.943455 44 H 10.999717 7.017091 4.781059 5.205439 7.182351 45 H 4.589122 6.864643 5.939441 7.128018 6.753659 46 H 4.603608 5.596124 4.529420 6.059227 3.867358 47 H 2.682157 8.978507 7.732980 9.167104 8.252479 48 H 2.681944 8.070456 6.730256 8.383963 6.133643 36 37 38 39 40 36 H 0.000000 37 H 1.771313 0.000000 38 H 4.018085 4.842598 0.000000 39 H 3.204931 4.743426 2.432906 0.000000 40 H 4.946793 6.149067 6.084398 4.957008 0.000000 41 H 4.553043 6.318495 4.793520 2.499076 4.304690 42 H 6.468015 7.230025 4.530708 5.379441 4.747656 43 H 6.824622 5.581829 6.726532 8.407093 9.393094 44 H 7.344420 8.397215 3.696168 4.729537 7.239289 45 H 8.043271 6.772061 7.496369 9.374337 11.223540 46 H 5.570748 4.957674 4.418996 6.082234 9.537385 47 H 9.782974 8.574633 8.855027 10.817038 13.327528 48 H 7.893084 7.244185 6.475673 8.145556 11.962733 41 42 43 44 45 41 H 0.000000 42 H 6.269378 0.000000 43 H 10.538430 7.692182 0.000000 44 H 5.901620 4.174048 9.359601 0.000000 45 H 11.715524 9.234377 2.257817 10.081139 0.000000 46 H 8.546547 8.023016 4.805725 7.447389 4.302883 47 H 13.267539 11.113445 4.708695 11.231213 2.452911 48 H 10.588606 10.149507 6.355260 8.955623 4.963578 46 47 48 46 H 0.000000 47 H 4.961697 0.000000 48 H 2.478313 4.310761 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690090 0.0620833 0.0589375 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2496497757 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000007 -0.000080 0.000009 Rot= 1.000000 -0.000025 -0.000006 0.000009 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3191 624. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360467 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008272 0.000009918 -0.000018347 2 9 -0.000001152 -0.000002606 -0.000002093 3 9 0.000010553 0.000001283 0.000004449 4 8 0.000012204 0.000000752 -0.000002014 5 7 0.000002170 -0.000023341 -0.000010435 6 7 0.000019608 0.000010455 -0.000007232 7 7 0.000001891 -0.000001009 -0.000000895 8 7 -0.000014697 -0.000024633 -0.000014783 9 7 0.000000135 0.000005075 0.000002292 10 6 -0.000004140 0.000005303 0.000008048 11 6 0.000000149 -0.000005496 -0.000009278 12 6 -0.000003067 -0.000000034 0.000006002 13 6 -0.000001542 0.000005026 -0.000020880 14 6 0.000002267 -0.000004197 -0.000014706 15 6 -0.000007109 -0.000018795 0.000038303 16 6 -0.000021518 -0.000006982 0.000011834 17 6 0.000001537 0.000001141 0.000004200 18 6 -0.000027470 -0.000005330 -0.000012980 19 6 0.000024653 -0.000000565 0.000018803 20 6 -0.000006492 -0.000000756 0.000006667 21 6 0.000012702 0.000021927 0.000021918 22 6 0.000013252 -0.000006987 0.000005526 23 6 -0.000012249 0.000005073 -0.000025013 24 6 0.000012138 0.000003049 0.000002841 25 6 -0.000000219 0.000020022 0.000028019 26 6 0.000008011 -0.000000872 0.000001614 27 6 -0.000000109 0.000007400 -0.000019382 28 6 -0.000004637 -0.000004673 0.000011474 29 6 -0.000003385 0.000000527 0.000003698 30 6 -0.000000487 0.000005703 -0.000007209 31 6 -0.000005853 -0.000002030 -0.000002416 32 1 0.000002751 0.000000298 -0.000003278 33 1 0.000000196 -0.000001762 0.000001828 34 1 0.000000741 -0.000002210 -0.000000972 35 1 -0.000000319 0.000003013 -0.000001029 36 1 0.000003222 0.000001767 -0.000000428 37 1 -0.000001512 0.000003196 -0.000003432 38 1 -0.000004940 0.000001527 0.000001051 39 1 0.000001463 0.000002675 0.000002862 40 1 -0.000004121 -0.000002937 -0.000003179 41 1 -0.000002383 0.000003536 -0.000000948 42 1 0.000001520 -0.000002500 0.000003112 43 1 0.000001708 -0.000004026 -0.000003531 44 1 0.000000096 -0.000001096 0.000004737 45 1 -0.000000179 -0.000002182 -0.000003130 46 1 0.000002541 0.000002033 0.000001872 47 1 0.000001638 -0.000000619 -0.000000465 48 1 -0.000001291 0.000004937 -0.000003098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038303 RMS 0.000009603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017010 RMS 0.000004394 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= -5.50D-08 DEPred=-6.10D-08 R= 9.01D-01 Trust test= 9.01D-01 RLast= 4.86D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00241 0.00361 0.00389 0.00584 Eigenvalues --- 0.00728 0.00959 0.01248 0.01361 0.01462 Eigenvalues --- 0.01705 0.01734 0.01767 0.02000 0.02017 Eigenvalues --- 0.02055 0.02081 0.02087 0.02115 0.02121 Eigenvalues --- 0.02129 0.02130 0.02141 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02394 0.02417 0.02445 0.02900 0.03747 Eigenvalues --- 0.04055 0.04672 0.04855 0.05135 0.05315 Eigenvalues --- 0.05512 0.05627 0.05657 0.05882 0.06316 Eigenvalues --- 0.07334 0.08033 0.08148 0.09388 0.12867 Eigenvalues --- 0.14818 0.15654 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16027 0.16100 0.16129 0.16249 0.17187 Eigenvalues --- 0.17780 0.18955 0.19515 0.20650 0.21968 Eigenvalues --- 0.22412 0.22737 0.23469 0.23636 0.23933 Eigenvalues --- 0.24292 0.24572 0.24811 0.24994 0.25010 Eigenvalues --- 0.25064 0.25331 0.25704 0.25740 0.26182 Eigenvalues --- 0.26744 0.27183 0.27786 0.28552 0.30104 Eigenvalues --- 0.31051 0.31703 0.32994 0.33630 0.34427 Eigenvalues --- 0.34520 0.34634 0.34676 0.34800 0.35056 Eigenvalues --- 0.35323 0.35436 0.35457 0.35528 0.35576 Eigenvalues --- 0.35631 0.35636 0.35781 0.35923 0.36090 Eigenvalues --- 0.36368 0.40360 0.40801 0.41115 0.41350 Eigenvalues --- 0.41917 0.42452 0.43578 0.44521 0.45171 Eigenvalues --- 0.45680 0.46155 0.46557 0.46987 0.47083 Eigenvalues --- 0.47389 0.47932 0.48278 0.50248 0.51093 Eigenvalues --- 0.51454 0.52659 0.54013 0.55119 0.60593 Eigenvalues --- 0.62085 0.65999 1.26048 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.85155523D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.81546 0.64343 -0.74675 0.28786 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00036964 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33828 -0.00002 -0.00005 -0.00006 -0.00011 3.33817 R2 3.25768 0.00001 0.00002 0.00001 0.00003 3.25771 R3 2.57297 -0.00000 -0.00001 -0.00000 -0.00001 2.57296 R4 2.54973 -0.00001 0.00001 -0.00001 -0.00001 2.54972 R5 2.67565 0.00001 0.00003 0.00001 0.00003 2.67569 R6 1.84890 0.00000 0.00001 -0.00000 0.00001 1.84891 R7 2.57536 0.00000 0.00003 -0.00000 0.00002 2.57539 R8 2.75626 -0.00001 0.00001 -0.00002 -0.00001 2.75625 R9 2.54551 0.00001 -0.00001 0.00001 -0.00000 2.54551 R10 2.45660 0.00001 0.00001 0.00002 0.00003 2.45663 R11 2.61755 -0.00001 -0.00002 -0.00003 -0.00005 2.61751 R12 2.50761 0.00001 0.00000 0.00001 0.00002 2.50763 R13 2.50969 -0.00001 -0.00000 -0.00001 -0.00001 2.50968 R14 2.56828 -0.00001 -0.00001 -0.00002 -0.00003 2.56825 R15 2.20057 0.00000 -0.00000 -0.00000 -0.00001 2.20056 R16 2.97106 0.00000 -0.00002 0.00004 0.00002 2.97107 R17 2.93942 0.00000 0.00000 -0.00002 -0.00002 2.93940 R18 2.91493 0.00001 0.00001 0.00000 0.00001 2.91494 R19 2.90997 0.00001 0.00001 0.00001 0.00002 2.90999 R20 2.85852 0.00000 0.00001 0.00001 0.00002 2.85854 R21 2.06553 -0.00000 0.00001 -0.00001 0.00000 2.06553 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05800 -0.00000 0.00000 -0.00000 0.00000 2.05800 R24 2.64283 0.00002 0.00002 0.00004 0.00005 2.64288 R25 2.64671 -0.00000 -0.00002 -0.00002 -0.00003 2.64668 R26 2.06113 -0.00000 -0.00001 -0.00000 -0.00001 2.06112 R27 2.06477 -0.00000 -0.00000 -0.00001 -0.00001 2.06476 R28 2.06593 -0.00000 0.00000 -0.00001 -0.00000 2.06593 R29 2.62251 -0.00001 -0.00000 -0.00002 -0.00003 2.62248 R30 2.63606 0.00000 0.00001 0.00001 0.00002 2.63608 R31 2.04670 -0.00000 -0.00000 0.00001 0.00000 2.04670 R32 2.59820 0.00000 0.00000 0.00001 0.00001 2.59822 R33 2.78596 0.00001 0.00000 0.00002 0.00003 2.78598 R34 2.62586 0.00002 0.00000 0.00002 0.00003 2.62589 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62418 -0.00001 -0.00002 -0.00001 -0.00003 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04226 -0.00000 0.00000 -0.00000 0.00000 2.04226 R39 2.04061 -0.00000 0.00000 -0.00000 0.00000 2.04061 R40 2.65945 0.00000 -0.00001 0.00000 -0.00000 2.65944 R41 2.65828 0.00001 -0.00000 0.00002 0.00002 2.65830 R42 2.04316 -0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62212 -0.00001 -0.00000 -0.00002 -0.00002 2.62210 R44 2.04914 -0.00000 0.00001 0.00000 0.00001 2.04914 R45 2.62406 -0.00001 0.00000 -0.00001 -0.00001 2.62405 R46 2.04682 -0.00000 0.00000 -0.00001 -0.00001 2.04681 R47 2.65831 0.00001 0.00000 0.00002 0.00002 2.65833 R48 2.04914 0.00000 0.00000 0.00000 0.00001 2.04915 R49 2.65589 0.00000 -0.00000 -0.00000 -0.00001 2.65589 R50 2.04941 0.00000 0.00000 0.00001 0.00001 2.04942 R51 2.70509 -0.00001 0.00001 -0.00001 -0.00000 2.70509 A1 1.55791 0.00000 0.00001 0.00001 0.00002 1.55792 A2 1.87570 -0.00000 0.00000 -0.00003 -0.00003 1.87567 A3 2.10120 0.00001 0.00001 0.00003 0.00004 2.10124 A4 1.90666 -0.00000 0.00000 -0.00001 -0.00001 1.90666 A5 2.27518 -0.00001 -0.00002 -0.00002 -0.00003 2.27514 A6 1.96263 -0.00000 0.00000 -0.00001 -0.00001 1.96262 A7 1.79288 -0.00000 -0.00000 -0.00001 -0.00001 1.79287 A8 1.79306 0.00000 0.00003 -0.00001 0.00002 1.79307 A9 1.87062 -0.00000 -0.00002 0.00000 -0.00002 1.87060 A10 1.90414 0.00000 0.00001 -0.00006 -0.00005 1.90409 A11 1.93046 0.00000 0.00005 -0.00007 -0.00002 1.93044 A12 1.91935 -0.00000 -0.00003 0.00007 0.00004 1.91939 A13 1.91033 0.00000 0.00001 0.00003 0.00004 1.91036 A14 1.92810 0.00000 -0.00000 0.00002 0.00001 1.92812 A15 1.94554 0.00000 0.00001 -0.00001 -0.00000 1.94554 A16 1.97976 -0.00000 -0.00002 0.00002 -0.00000 1.97976 A17 1.85176 -0.00000 0.00001 0.00001 0.00002 1.85178 A18 1.91835 0.00000 0.00001 -0.00001 0.00000 1.91835 A19 1.89482 0.00000 0.00001 0.00001 0.00002 1.89484 A20 1.86906 0.00000 -0.00001 -0.00002 -0.00004 1.86902 A21 1.95459 0.00000 0.00005 -0.00007 -0.00002 1.95458 A22 1.88913 0.00000 0.00001 0.00000 0.00001 1.88914 A23 1.87312 -0.00000 -0.00003 0.00001 -0.00002 1.87311 A24 1.89724 -0.00000 0.00000 0.00000 0.00000 1.89724 A25 1.94223 -0.00000 -0.00003 0.00004 0.00001 1.94224 A26 1.90638 0.00000 0.00000 0.00002 0.00002 1.90640 A27 2.14562 -0.00000 -0.00004 0.00002 -0.00003 2.14560 A28 2.10992 0.00000 0.00003 -0.00003 0.00001 2.10992 A29 2.02764 0.00000 0.00001 0.00001 0.00002 2.02766 A30 1.92866 -0.00000 -0.00002 -0.00000 -0.00002 1.92864 A31 1.93233 -0.00000 0.00000 -0.00001 -0.00000 1.93233 A32 1.91791 -0.00000 0.00000 -0.00001 -0.00001 1.91790 A33 1.89904 0.00000 0.00001 0.00001 0.00002 1.89905 A34 1.89554 0.00000 0.00001 0.00001 0.00002 1.89556 A35 1.88948 0.00000 0.00000 -0.00000 0.00000 1.88949 A36 1.97865 0.00000 0.00000 0.00001 0.00001 1.97866 A37 2.10629 0.00001 0.00003 0.00004 0.00007 2.10636 A38 2.19761 -0.00002 -0.00002 -0.00006 -0.00008 2.19753 A39 2.08125 0.00000 -0.00001 0.00002 0.00001 2.08126 A40 2.04055 0.00000 0.00002 -0.00000 0.00001 2.04057 A41 2.16138 -0.00000 -0.00001 -0.00002 -0.00003 2.16136 A42 2.13340 0.00000 -0.00000 0.00000 -0.00000 2.13340 A43 2.05950 -0.00000 -0.00002 -0.00001 -0.00003 2.05948 A44 2.09026 0.00000 0.00002 0.00001 0.00003 2.09029 A45 1.99845 0.00000 0.00001 0.00001 0.00002 1.99847 A46 2.07729 0.00000 0.00000 0.00001 0.00001 2.07730 A47 2.20744 -0.00001 -0.00001 -0.00002 -0.00003 2.20741 A48 2.04636 0.00000 -0.00000 0.00001 0.00000 2.04636 A49 2.11147 0.00000 0.00001 0.00002 0.00003 2.11149 A50 2.12536 -0.00001 -0.00000 -0.00003 -0.00003 2.12533 A51 2.06727 -0.00000 -0.00000 -0.00001 -0.00001 2.06726 A52 2.12072 0.00000 0.00000 0.00000 0.00001 2.12073 A53 2.09519 -0.00000 -0.00000 0.00000 0.00000 2.09519 A54 1.92918 0.00000 -0.00002 0.00002 -0.00000 1.92918 A55 2.14361 -0.00000 0.00002 -0.00001 0.00001 2.14363 A56 2.21037 -0.00000 -0.00000 -0.00001 -0.00001 2.21036 A57 1.92711 -0.00000 -0.00002 -0.00002 -0.00004 1.92707 A58 2.10397 0.00000 0.00003 0.00001 0.00004 2.10402 A59 2.25210 0.00000 -0.00001 0.00001 -0.00000 2.25210 A60 2.06870 -0.00000 -0.00001 -0.00002 -0.00003 2.06867 A61 2.08418 0.00000 0.00000 0.00001 0.00001 2.08419 A62 2.13031 0.00000 0.00001 0.00001 0.00001 2.13032 A63 2.12480 -0.00001 -0.00001 -0.00001 -0.00002 2.12477 A64 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A65 2.06933 0.00000 0.00001 0.00001 0.00002 2.06935 A66 2.00296 0.00000 -0.00001 0.00002 0.00000 2.00296 A67 2.12319 -0.00000 0.00000 -0.00002 -0.00002 2.12317 A68 2.15703 0.00000 0.00001 0.00000 0.00002 2.15704 A69 2.11127 -0.00000 0.00000 -0.00001 -0.00001 2.11126 A70 2.10101 0.00000 -0.00002 0.00001 -0.00001 2.10099 A71 2.07090 0.00000 0.00002 0.00000 0.00002 2.07093 A72 2.11159 -0.00000 -0.00001 -0.00001 -0.00002 2.11157 A73 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A74 2.09647 0.00000 0.00001 0.00001 0.00002 2.09649 A75 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A76 2.09775 0.00000 0.00001 0.00000 0.00001 2.09776 A77 2.09273 0.00000 -0.00001 0.00000 -0.00001 2.09272 A78 2.09232 -0.00000 0.00001 -0.00000 0.00001 2.09233 A79 2.09862 -0.00000 -0.00001 -0.00000 -0.00001 2.09861 A80 2.09224 0.00000 -0.00001 0.00001 -0.00000 2.09224 A81 2.08915 0.00001 -0.00001 0.00001 0.00000 2.08915 A82 2.09637 -0.00000 0.00001 -0.00001 -0.00000 2.09637 A83 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A84 3.14150 -0.00000 -0.00000 -0.00005 -0.00005 3.14145 A85 3.14135 -0.00000 -0.00001 -0.00008 -0.00010 3.14125 D1 0.00679 -0.00000 -0.00016 0.00004 -0.00011 0.00668 D2 3.11228 -0.00000 0.00004 -0.00013 -0.00009 3.11219 D3 -0.00341 0.00000 0.00008 0.00004 0.00012 -0.00329 D4 3.13667 0.00000 -0.00002 0.00003 0.00001 3.13668 D5 -2.79865 0.00000 0.00002 -0.00024 -0.00022 -2.79887 D6 -0.72109 -0.00000 -0.00003 -0.00019 -0.00021 -0.72130 D7 1.40317 -0.00000 0.00001 -0.00025 -0.00024 1.40293 D8 3.12273 -0.00000 -0.00012 0.00004 -0.00008 3.12265 D9 -0.00215 -0.00000 -0.00002 -0.00005 -0.00007 -0.00222 D10 -0.98787 -0.00000 -0.00009 0.00026 0.00017 -0.98770 D11 1.10330 -0.00000 -0.00005 0.00022 0.00017 1.10347 D12 -3.12433 -0.00000 -0.00006 0.00025 0.00018 -3.12414 D13 2.13300 0.00000 -0.00020 0.00036 0.00016 2.13317 D14 -2.05901 0.00000 -0.00017 0.00033 0.00016 -2.05885 D15 -0.00345 0.00000 -0.00018 0.00035 0.00018 -0.00327 D16 -0.00276 0.00001 0.00002 0.00024 0.00026 -0.00251 D17 -3.13815 0.00000 0.00005 -0.00003 0.00002 -3.13814 D18 -3.12543 0.00001 0.00012 0.00014 0.00026 -3.12517 D19 0.02237 -0.00000 0.00015 -0.00013 0.00002 0.02239 D20 -0.00817 0.00000 0.00019 -0.00012 0.00007 -0.00810 D21 -3.11142 0.00000 -0.00002 0.00007 0.00005 -3.11137 D22 0.00556 -0.00000 -0.00013 0.00015 0.00003 0.00559 D23 -3.13480 -0.00000 -0.00006 0.00004 -0.00002 -3.13481 D24 0.00647 -0.00001 0.00002 -0.00016 -0.00014 0.00633 D25 -3.13964 0.00000 0.00000 0.00009 0.00009 -3.13955 D26 0.00624 -0.00002 -0.00001 -0.00031 -0.00031 0.00592 D27 3.14134 -0.00000 -0.00004 -0.00003 -0.00007 3.14127 D28 -0.00810 0.00001 -0.00001 0.00030 0.00028 -0.00781 D29 3.13812 0.00000 0.00001 0.00004 0.00005 3.13817 D30 -0.92757 0.00000 0.00015 0.00004 0.00019 -0.92739 D31 1.24895 0.00000 0.00015 0.00004 0.00019 1.24914 D32 -2.98722 -0.00000 0.00013 0.00002 0.00016 -2.98706 D33 -2.99531 0.00000 0.00018 0.00006 0.00024 -2.99507 D34 -0.81878 0.00000 0.00018 0.00006 0.00024 -0.81854 D35 1.22823 -0.00000 0.00016 0.00005 0.00021 1.22844 D36 1.16670 0.00000 0.00020 -0.00002 0.00017 1.16687 D37 -2.93996 0.00000 0.00020 -0.00002 0.00017 -2.93978 D38 -0.89294 -0.00000 0.00018 -0.00004 0.00014 -0.89280 D39 1.14724 0.00000 0.00007 0.00006 0.00013 1.14738 D40 -0.93917 0.00000 0.00003 0.00010 0.00013 -0.93904 D41 -3.03936 0.00000 0.00005 0.00006 0.00010 -3.03925 D42 -3.08897 -0.00000 0.00002 0.00008 0.00010 -3.08887 D43 1.10780 -0.00000 -0.00002 0.00011 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0.00000 0.00002 0.00008 0.00010 -1.02957 D63 1.96194 -0.00000 -0.00022 -0.00014 -0.00036 1.96158 D64 -1.22059 -0.00000 0.00000 -0.00033 -0.00033 -1.22092 D65 -2.13012 -0.00000 -0.00022 -0.00014 -0.00036 -2.13048 D66 0.97055 -0.00000 0.00000 -0.00034 -0.00033 0.97021 D67 -0.07496 -0.00000 -0.00021 -0.00015 -0.00036 -0.07532 D68 3.02570 0.00000 0.00001 -0.00034 -0.00033 3.02537 D69 -0.00152 -0.00000 0.00002 -0.00005 -0.00002 -0.00155 D70 3.14104 0.00000 -0.00001 0.00000 -0.00001 3.14103 D71 3.13589 0.00000 0.00003 -0.00002 0.00001 3.13590 D72 -0.00473 0.00000 0.00000 0.00002 0.00003 -0.00470 D73 -3.14140 0.00000 0.00000 0.00002 0.00002 -3.14138 D74 0.00764 0.00000 0.00001 0.00001 0.00002 0.00766 D75 0.00428 -0.00000 -0.00001 -0.00000 -0.00002 0.00427 D76 -3.12987 -0.00000 0.00000 -0.00001 -0.00001 -3.12988 D77 -3.13879 -0.00000 -0.00002 0.00002 -0.00000 -3.13879 D78 0.00296 -0.00000 -0.00002 0.00001 -0.00001 0.00295 D79 0.00186 -0.00000 0.00001 -0.00003 -0.00002 0.00184 D80 -3.13958 -0.00000 0.00001 -0.00003 -0.00003 -3.13961 D81 -0.00108 -0.00000 0.00001 -0.00001 -0.00000 -0.00108 D82 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D83 3.13294 -0.00000 -0.00000 -0.00000 -0.00000 3.13294 D84 -0.00731 -0.00000 -0.00001 0.00001 -0.00000 -0.00731 D85 -0.00030 -0.00000 0.00001 -0.00012 -0.00011 -0.00041 D86 -3.14022 0.00000 0.00012 -0.00010 0.00001 -3.14021 D87 3.13995 -0.00000 -0.00007 0.00001 -0.00006 3.13989 D88 0.00003 0.00000 0.00004 0.00002 0.00006 0.00009 D89 -3.09196 0.00000 0.00041 0.00004 0.00045 -3.09151 D90 0.05017 -0.00000 0.00043 0.00000 0.00044 0.05061 D91 0.05102 0.00000 0.00049 -0.00009 0.00040 0.05142 D92 -3.09003 -0.00000 0.00051 -0.00013 0.00038 -3.08964 D93 -3.14133 -0.00000 0.00001 -0.00002 -0.00001 -3.14133 D94 0.00171 0.00000 -0.00001 0.00001 -0.00000 0.00171 D95 0.00011 -0.00000 0.00001 -0.00001 -0.00000 0.00011 D96 -3.14004 0.00000 -0.00001 0.00002 0.00001 -3.14004 D97 3.14097 0.00000 -0.00002 0.00004 0.00002 3.14099 D98 -0.00207 0.00000 0.00000 0.00001 0.00001 -0.00206 D99 -0.00194 0.00000 -0.00001 0.00003 0.00002 -0.00193 D100 3.13820 0.00000 0.00001 -0.00000 0.00001 3.13820 D101 -3.13918 -0.00000 0.00004 -0.00003 0.00001 -3.13917 D102 0.00606 -0.00000 0.00007 -0.00002 0.00005 0.00611 D103 0.00187 0.00000 0.00002 0.00001 0.00003 0.00190 D104 -3.13607 0.00000 0.00005 0.00002 0.00006 -3.13601 D105 3.13968 0.00000 -0.00003 0.00003 -0.00001 3.13967 D106 -0.00032 0.00000 -0.00003 0.00002 -0.00001 -0.00032 D107 -0.00139 -0.00000 -0.00001 -0.00001 -0.00002 -0.00141 D108 -3.14138 -0.00000 -0.00001 -0.00002 -0.00002 -3.14140 D109 -0.00111 -0.00000 -0.00001 -0.00000 -0.00001 -0.00113 D110 -3.14092 0.00000 0.00000 -0.00000 0.00000 -3.14092 D111 3.13690 -0.00000 -0.00004 -0.00001 -0.00005 3.13685 D112 -0.00291 -0.00000 -0.00003 -0.00000 -0.00003 -0.00295 D113 0.00015 -0.00000 -0.00000 0.00000 0.00000 0.00015 D114 -3.14067 -0.00000 0.00001 0.00000 0.00001 -3.14067 D115 3.14012 0.00000 -0.00000 0.00001 0.00000 3.14013 D116 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D118 -3.14135 0.00000 0.00000 0.00001 0.00001 -3.14134 D119 3.13965 -0.00000 -0.00001 -0.00001 -0.00002 3.13963 D120 -0.00153 0.00000 -0.00001 0.00001 -0.00001 -0.00154 D121 0.00064 -0.00000 0.00001 0.00001 0.00001 0.00066 D122 -3.14136 -0.00000 0.00001 -0.00001 -0.00000 -3.14137 D123 3.14147 -0.00000 -0.00000 0.00001 0.00001 3.14148 D124 -0.00054 -0.00000 0.00000 -0.00001 -0.00001 -0.00055 Item Value Threshold Converged? Maximum Force 0.000017 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002348 0.000006 NO RMS Displacement 0.000370 0.000004 NO Predicted change in Energy=-2.187232D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764199 -1.780494 2.571899 2 9 0 -3.577594 -1.138716 1.743447 3 9 0 -7.049727 -1.127553 -1.419797 4 8 0 -0.882559 0.273670 -1.280224 5 7 0 -2.121735 2.064610 0.711647 6 7 0 1.551429 -1.020794 0.240525 7 7 0 -1.798774 2.770704 -0.408375 8 7 0 -3.447176 3.818451 0.733393 9 7 0 8.667504 0.998870 -1.656248 10 6 0 -1.573596 -0.217761 -0.146305 11 6 0 -0.893248 -1.575808 0.259555 12 6 0 -1.442754 0.809694 1.014163 13 6 0 -3.058513 -0.466997 -0.481376 14 6 0 -0.817759 -2.546977 -0.933101 15 6 0 0.479785 -1.401893 0.870065 16 6 0 -3.987513 -0.910594 0.465266 17 6 0 -3.547826 -0.259698 -1.777207 18 6 0 2.665935 -0.992602 1.062506 19 6 0 -5.327086 -1.140158 0.184715 20 6 0 -4.884842 -0.475978 -2.111131 21 6 0 -3.104714 2.705899 1.372691 22 6 0 2.426226 -1.373954 2.361547 23 6 0 -5.752183 -0.912808 -1.118546 24 6 0 3.960925 -0.571668 0.497424 25 6 0 -2.624862 3.807470 -0.348608 26 6 0 5.140777 -0.578648 1.264524 27 6 0 4.032250 -0.149147 -0.842435 28 6 0 6.350662 -0.176379 0.717103 29 6 0 5.237413 0.255091 -1.401319 30 6 0 6.408171 0.244841 -0.623845 31 6 0 7.654012 0.660481 -1.193268 32 1 0 -1.532840 -2.017455 1.028053 33 1 0 -0.384247 1.023881 1.174469 34 1 0 -1.873822 0.421833 1.935989 35 1 0 -0.168687 -2.145414 -1.712254 36 1 0 -1.810779 -2.718233 -1.355490 37 1 0 -0.414713 -3.508675 -0.604666 38 1 0 -1.072301 1.231126 -1.347629 39 1 0 -2.851068 0.073329 -2.536584 40 1 0 -6.007280 -1.482218 0.954920 41 1 0 -5.250876 -0.312008 -3.118004 42 1 0 -3.526623 2.337051 2.296753 43 1 0 3.115775 -1.436680 3.190188 44 1 0 -2.626331 4.576242 -1.108850 45 1 0 5.120468 -0.903679 2.298824 46 1 0 3.127388 -0.141486 -1.437688 47 1 0 7.252269 -0.187342 1.319454 48 1 0 5.278436 0.579386 -2.435391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466473 0.000000 3 F 8.798716 4.697014 0.000000 4 O 4.665860 4.289596 6.325889 0.000000 5 N 5.154995 3.666802 6.246445 2.951368 0.000000 6 N 2.575301 5.345986 8.760592 3.148431 4.820146 7 N 6.013673 4.803967 6.617544 2.799062 1.362836 8 N 7.243201 5.060704 6.486721 4.816366 2.198459 9 N 9.384259 12.886801 15.862187 9.584937 11.097316 10 C 3.911016 2.904364 5.695395 1.415913 2.499151 11 C 2.852360 3.098177 6.397139 2.406575 3.868619 12 C 3.742493 2.980889 6.412116 2.421849 1.458542 13 C 5.065658 2.381279 4.152921 2.433418 2.951253 14 C 3.921111 4.094362 6.410075 2.842664 5.066782 15 C 1.766484 4.158652 7.874788 3.047497 4.337008 16 C 5.270047 1.361551 3.602456 3.753659 3.520465 17 C 6.310396 3.628851 3.625497 2.763172 3.691956 18 C 2.552575 6.282252 10.028665 4.436625 5.691347 19 C 6.573617 2.343154 2.354168 4.888638 4.563165 20 C 7.452798 4.123820 2.364154 4.155796 4.696533 21 C 6.044362 3.891291 6.168993 4.229855 1.347026 22 C 1.723907 6.040136 10.205536 5.188952 5.935473 23 C 7.538932 3.601510 1.349255 5.014688 5.039323 24 C 3.997969 7.661813 11.190139 5.228190 6.632842 25 C 7.158242 5.454278 6.714264 4.048613 2.101151 26 C 4.723145 8.749460 12.494610 6.594147 7.748327 27 C 4.999912 8.097886 11.140056 4.952351 6.722158 28 C 6.100985 10.027450 13.602996 7.517403 8.763765 29 C 6.319787 9.462378 12.364702 6.121198 7.867403 30 C 6.794791 10.355377 13.551090 7.320275 8.823514 31 C 8.222186 11.747782 14.813788 8.545772 10.058106 32 H 2.777768 2.337732 6.100815 3.316665 4.136443 33 H 3.337103 3.898465 7.469103 2.614699 2.077542 34 H 3.494822 2.318453 6.360180 3.368766 2.063781 35 H 4.399705 4.957415 6.962061 2.558951 5.235837 36 H 4.788971 3.901271 5.475489 3.133486 5.219706 37 H 3.803552 4.597190 7.096309 3.870580 5.975626 38 H 5.273071 4.631134 6.426368 0.978401 2.456954 39 H 6.527128 4.507278 4.507557 2.343843 3.879192 40 H 6.968251 2.577429 2.617587 5.860186 5.266558 41 H 8.409077 5.207401 2.604782 4.775211 5.486899 42 H 5.953237 3.519901 6.182919 4.903405 2.135531 43 H 2.455687 6.854417 11.166242 6.236711 6.770059 44 H 8.090222 6.457650 7.224707 4.645669 3.142789 45 H 4.452017 8.718944 12.727605 7.087459 7.986199 46 H 4.934349 7.488050 10.224790 4.034455 6.086033 47 H 6.797190 10.879835 14.592278 8.552560 9.659848 48 H 7.142850 9.942024 12.487141 6.275805 8.177546 6 7 8 9 10 6 N 0.000000 7 N 5.101018 0.000000 8 N 6.974759 2.262440 0.000000 9 N 7.636446 10.688291 12.665935 0.000000 10 C 3.249658 3.008373 4.535986 10.423063 0.000000 11 C 2.506961 4.489796 5.987077 10.085002 1.572224 12 C 3.593652 2.448658 3.626177 10.458691 1.555464 13 C 4.698873 3.474907 4.471217 11.875546 1.542522 14 C 3.052816 5.432813 7.085880 10.152152 2.572078 15 C 1.299992 4.923089 6.533887 8.898577 2.579059 16 C 5.544595 4.371016 4.767360 12.972908 2.584769 17 C 5.536507 3.757155 4.790046 12.280591 2.561091 18 C 1.385124 6.021594 7.786184 6.883053 4.476072 19 C 6.879778 5.300526 5.331314 14.276315 3.879315 20 C 6.874060 4.792090 5.347926 13.639948 3.858960 21 C 6.070396 2.209497 1.328063 12.274916 3.633106 22 C 2.321362 6.534621 8.006797 7.792723 4.860522 23 C 7.429770 5.449957 5.579206 14.555790 4.346140 24 C 2.464422 6.720569 8.614452 5.408955 5.583059 25 C 6.410976 1.326980 1.359061 11.709641 4.165161 26 C 3.758654 7.885057 9.662790 4.843271 6.870479 27 C 2.843772 6.535654 8.612019 4.844153 5.649319 28 C 4.896202 8.738725 10.580953 3.518773 7.971264 29 C 4.232022 7.538048 9.626869 3.519052 6.941793 30 C 5.092829 8.589550 10.570745 2.595959 8.009410 31 C 6.490297 9.717214 11.701331 1.164485 9.328246 32 H 3.335604 5.006047 6.148927 10.970447 2.149343 33 H 2.966444 2.749122 4.169616 9.484081 2.168102 34 H 4.085109 3.319468 3.931754 11.151534 2.198900 35 H 2.834946 5.340927 7.231691 9.379122 2.853386 36 H 4.090600 5.570062 7.054747 11.122128 2.787605 37 H 3.281709 6.433098 8.041952 10.193647 3.518980 38 H 3.804909 1.944289 4.082270 9.747461 1.947755 39 H 5.318968 3.593386 5.007398 11.589181 2.725822 40 H 7.606403 6.136566 5.890696 15.110371 4.740159 41 H 7.619282 5.363040 5.928514 14.056189 4.728876 42 H 6.425714 3.239017 2.155215 12.888510 4.038553 43 H 3.364617 7.403008 8.759256 7.761543 5.882868 44 H 7.113460 2.106059 2.154505 11.859510 5.001721 45 H 4.121693 8.288904 9.907250 5.643027 7.159583 46 H 2.464393 5.814414 7.976189 5.660483 4.875730 47 H 5.861595 9.677645 11.439754 3.502113 8.946801 48 H 4.859185 7.680988 9.832041 3.502687 7.268129 11 12 13 14 15 11 C 0.000000 12 C 2.561642 0.000000 13 C 2.542993 2.545045 0.000000 14 C 1.539901 3.930609 3.090526 0.000000 15 C 1.512676 2.933945 3.901279 2.499249 0.000000 16 C 3.171640 3.120332 1.398553 3.831516 4.512426 17 C 3.595459 3.656046 1.400563 3.660249 4.953212 18 C 3.694948 4.486862 5.952238 4.305189 2.232443 19 C 4.455818 4.424697 2.458302 4.854141 5.853030 20 C 4.771017 4.823731 2.447786 4.713593 6.206776 21 C 4.945975 2.546812 3.675184 6.175722 5.474963 22 C 3.934211 4.642496 6.243969 4.770128 2.452331 23 C 5.093916 5.107507 2.803674 5.201291 6.559817 24 C 4.962648 5.601332 7.088125 5.365078 3.598120 25 C 5.687533 3.498740 4.298459 6.632213 6.185584 26 C 6.197883 6.732983 8.383853 6.648912 4.749545 27 C 5.245024 5.860205 7.107061 5.411136 4.137878 28 C 7.392022 7.861165 9.489647 7.728465 5.999373 29 C 6.610272 7.125080 8.377953 6.688491 5.526283 30 C 7.576667 8.039848 9.494479 7.752674 6.331609 31 C 8.953621 9.361953 10.795193 9.062360 7.744692 32 H 1.093032 2.828617 2.647636 2.153569 2.110577 33 H 2.802594 1.091792 3.480839 4.169029 2.592989 34 H 2.786131 1.089045 2.834990 4.261546 3.162536 35 H 2.176574 4.217731 3.561354 1.090700 2.764365 36 H 2.180681 4.265789 2.718267 1.092625 3.454349 37 H 2.170679 4.725017 4.031958 1.093242 2.722772 38 H 3.239441 2.427530 2.753009 3.809289 3.776232 39 H 3.790924 3.890165 2.135150 3.683952 4.987597 40 H 5.161939 5.107961 3.433489 5.624007 6.488117 41 H 5.656326 5.730167 3.432533 5.424151 7.066330 42 H 5.137636 2.884504 3.974898 6.451637 5.662724 43 H 4.967920 5.528242 7.248621 5.805769 3.511783 44 H 6.536347 4.482736 5.100467 7.351331 7.021550 45 H 6.385543 6.903759 8.649621 6.957608 4.881138 46 H 4.593848 5.272810 6.267844 4.648138 3.731509 47 H 8.330706 8.757323 10.470598 8.704437 6.895188 48 H 7.070875 7.558231 8.626576 7.013887 6.154556 16 17 18 19 20 16 C 0.000000 17 C 2.376063 0.000000 18 C 6.680703 6.871094 0.000000 19 C 1.387756 2.791078 8.042430 0.000000 20 C 2.762591 1.394953 8.206893 2.430560 0.000000 21 C 3.831681 4.348905 6.861160 4.598085 5.042838 22 C 6.704224 7.352560 1.374917 8.056495 8.617593 23 C 2.371186 2.391563 8.696439 1.389562 1.388641 24 C 7.955725 7.851917 1.474280 9.310645 9.222869 25 C 4.977885 4.408471 7.281790 5.662638 5.153826 26 C 9.169225 9.211171 2.517343 10.538380 10.579160 27 C 8.161279 7.638296 2.491392 9.467540 9.012820 28 C 10.367273 10.208261 3.789820 11.729540 11.589876 29 C 9.483787 8.808332 3.773549 10.773619 10.173413 30 C 10.516247 10.035272 4.287118 11.844335 11.413315 31 C 11.863562 11.254727 5.718576 13.177634 12.623663 32 H 2.750871 3.875482 4.322178 3.984618 4.844228 33 H 4.150745 4.513113 3.658190 5.485830 5.770623 34 H 2.899324 4.129721 4.834562 4.175142 5.123620 35 H 4.566158 3.870235 4.130780 5.587317 5.018788 36 H 3.364651 3.039666 5.372659 4.150538 3.879248 37 H 4.545292 4.663378 4.312826 5.510391 5.607918 38 H 4.046234 2.921527 4.972738 5.106297 4.246482 39 H 3.357188 1.083066 6.672854 3.874104 2.149182 40 H 2.155452 3.874014 8.687690 1.082998 3.416585 41 H 3.846325 2.168145 8.978628 3.405818 1.083818 42 H 3.756856 4.831222 7.138468 4.448972 5.402530 43 H 7.626183 8.394276 2.219593 8.966755 9.645559 44 H 5.868222 4.968116 7.983414 6.453264 5.624088 45 H 9.290711 9.600420 2.749750 10.661932 10.942434 46 H 7.405038 6.684888 2.681102 8.666469 8.047437 47 H 11.295372 11.235506 4.663574 12.666320 12.615930 48 H 9.823017 8.890453 4.640214 11.058883 10.223070 21 22 23 24 25 21 C 0.000000 22 C 6.943654 0.000000 23 C 5.129366 8.900004 0.000000 24 C 7.837843 2.544389 9.852522 0.000000 25 C 2.099187 7.726938 5.714365 7.953942 0.000000 26 C 8.876265 3.033935 11.155593 1.407317 9.063408 27 C 7.999645 3.787475 9.818072 1.406711 7.759885 28 C 9.906637 4.420360 12.263392 2.432151 9.877592 29 C 9.126482 4.971491 11.055096 2.432731 8.691545 30 C 10.026862 5.233446 12.225346 2.812997 9.714101 31 C 11.248025 6.641188 13.498402 4.244470 10.782960 32 H 4.989954 4.226878 4.861171 5.705551 6.084197 33 H 3.204593 3.880403 6.150074 4.678107 3.884389 34 H 2.655063 4.679355 5.114013 6.091041 4.152828 35 H 6.455415 4.891275 5.748672 4.940956 6.582488 36 H 6.207934 5.794450 4.341700 6.430676 6.652919 37 H 7.054571 4.628864 5.957448 5.383940 7.646979 38 H 3.702134 5.725741 5.152691 5.655762 3.169548 39 H 4.719873 7.344123 3.376353 7.484950 4.333846 40 H 5.112705 8.550692 2.165309 10.020155 6.412546 41 H 5.820663 9.491633 2.147115 9.899294 5.615657 42 H 1.080715 7.015138 5.213345 8.231743 3.158043 43 H 7.691472 1.079842 9.873211 2.951864 8.542780 44 H 3.144054 8.542647 6.316701 8.513110 1.081194 45 H 9.029973 2.735697 11.397063 2.167906 9.444255 46 H 7.405737 4.055218 8.918720 2.150465 7.061779 47 H 10.753640 5.077863 13.250883 3.414145 10.784186 48 H 9.449907 5.912804 11.208714 3.414991 8.788476 26 27 28 29 30 26 C 0.000000 27 C 2.419211 0.000000 28 C 1.387556 2.794269 0.000000 29 C 2.794849 1.388588 2.431708 0.000000 30 C 2.418752 2.418266 1.406725 1.405435 0.000000 31 C 3.727268 3.727699 2.459384 2.459182 1.431473 32 H 6.831050 6.161130 8.101596 7.543384 8.420595 33 H 5.753443 4.994932 6.856297 6.231274 7.069497 34 H 7.117333 6.551896 8.335807 7.857168 8.670380 35 H 6.285409 4.731758 7.230545 5.923261 7.081880 36 H 7.730875 6.403469 8.795782 7.649821 8.767340 37 H 6.553045 5.578390 7.656472 6.837186 7.787233 38 H 6.978607 5.311950 7.832277 6.384983 7.579847 39 H 8.873730 7.092228 9.763230 8.169785 9.456294 40 H 11.188900 10.285899 12.429019 11.619519 12.634028 41 H 11.281139 9.559349 12.219743 10.642970 11.935841 42 H 9.202751 8.554077 10.313747 9.737485 10.564439 43 H 2.923189 4.331249 4.262511 5.333421 5.311708 44 H 9.619448 8.169270 10.320268 8.977547 10.030878 45 H 1.084359 3.408966 2.131709 3.879109 3.394005 46 H 3.398058 1.083125 3.877349 2.147277 3.402224 47 H 2.148147 3.878627 1.084362 3.414382 2.162336 48 H 3.879350 2.149708 3.414537 1.084506 2.161000 31 32 33 34 35 31 C 0.000000 32 H 9.823637 0.000000 33 H 8.387600 3.254294 0.000000 34 H 10.031392 2.625022 1.777979 0.000000 35 H 8.326884 3.063751 4.292326 4.775764 0.000000 36 H 10.051084 2.499923 4.736992 4.549485 1.775350 37 H 9.101243 2.477845 4.869323 4.902328 1.773629 38 H 8.746313 4.050832 2.622469 3.475563 3.514327 39 H 10.606882 4.337711 4.556387 4.591337 3.577360 40 H 13.994169 4.506933 6.160133 4.655468 6.453124 41 H 13.083825 5.824271 6.625254 6.122570 5.582666 42 H 11.832063 4.954441 3.585869 2.555379 6.887696 43 H 6.648937 5.159626 4.729444 5.470207 5.943394 44 H 11.001171 7.017045 4.781187 5.205423 7.182254 45 H 4.589133 6.864537 5.939828 7.128024 6.753208 46 H 4.603608 5.596148 4.529131 6.058971 3.867199 47 H 2.682159 8.978438 7.733334 9.167156 8.252023 48 H 2.681940 8.070471 6.730129 8.383829 6.133401 36 37 38 39 40 36 H 0.000000 37 H 1.771309 0.000000 38 H 4.017816 4.842533 0.000000 39 H 3.204684 4.743299 2.432719 0.000000 40 H 4.947357 6.149442 6.084241 4.957015 0.000000 41 H 4.553092 6.318546 4.793327 2.499122 4.304677 42 H 6.468299 7.230126 4.530815 5.379773 4.747736 43 H 6.824698 5.581973 6.726734 8.407096 9.393010 44 H 7.344067 8.397103 3.696191 4.729182 7.238432 45 H 8.042935 6.771594 7.496959 9.374492 11.223528 46 H 5.570627 4.957657 4.419226 6.082405 9.537521 47 H 9.782616 8.574152 8.855724 10.817319 13.327611 48 H 7.892873 7.244013 6.476098 8.145868 11.962935 41 42 43 44 45 41 H 0.000000 42 H 6.269781 0.000000 43 H 10.538454 7.691600 0.000000 44 H 5.900840 4.174042 9.359954 0.000000 45 H 11.715669 9.234420 2.257746 10.082395 0.000000 46 H 8.546804 8.022784 4.805716 7.447844 4.302887 47 H 13.267826 11.113603 4.708617 11.232771 2.452932 48 H 10.589002 10.149464 6.355215 8.956557 4.963590 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478320 4.310771 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690392 0.0620799 0.0589361 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2538929980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000041 0.000022 0.000039 Rot= 1.000000 0.000019 0.000001 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2644. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2464 935. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3134. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 594. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001763 -0.000004456 -0.000004258 2 9 0.000003122 -0.000002545 -0.000002541 3 9 0.000007348 0.000001698 0.000002305 4 8 0.000010774 -0.000000800 0.000001695 5 7 0.000009243 -0.000004886 -0.000005720 6 7 0.000007218 0.000008588 -0.000009621 7 7 0.000001561 -0.000000292 0.000010355 8 7 0.000007474 0.000007120 0.000015734 9 7 0.000007675 0.000004578 -0.000003939 10 6 -0.000000569 0.000008973 -0.000006739 11 6 -0.000000015 -0.000005052 -0.000001381 12 6 -0.000000365 0.000000813 0.000010195 13 6 -0.000001668 -0.000002595 0.000006019 14 6 0.000000611 0.000002250 -0.000004918 15 6 -0.000006146 -0.000006750 0.000009649 16 6 -0.000008198 -0.000002905 -0.000003283 17 6 -0.000001895 0.000000413 -0.000001508 18 6 -0.000006849 -0.000010757 -0.000006945 19 6 0.000013922 -0.000000728 0.000009537 20 6 0.000001983 0.000002236 0.000001197 21 6 -0.000014369 -0.000002098 0.000000578 22 6 0.000002660 0.000003654 0.000000230 23 6 -0.000013904 0.000000389 -0.000010382 24 6 0.000002292 0.000000278 0.000000188 25 6 -0.000010433 -0.000004601 0.000001866 26 6 0.000000158 -0.000002548 0.000004048 27 6 0.000000413 0.000003395 -0.000004851 28 6 0.000006933 -0.000000372 0.000003982 29 6 -0.000002471 0.000003466 -0.000004751 30 6 0.000000306 0.000001231 -0.000003556 31 6 -0.000012881 0.000001351 0.000006746 32 1 -0.000001926 0.000001296 -0.000004601 33 1 0.000000877 -0.000004981 0.000002382 34 1 0.000002322 -0.000001815 0.000000297 35 1 0.000000203 0.000001813 -0.000003464 36 1 0.000001106 0.000002407 -0.000001309 37 1 -0.000000267 0.000002192 -0.000003193 38 1 -0.000003912 -0.000000245 0.000000946 39 1 -0.000002172 0.000002279 0.000001209 40 1 -0.000002144 -0.000002172 -0.000002393 41 1 -0.000001194 0.000003398 -0.000000263 42 1 0.000001607 -0.000004199 0.000002029 43 1 -0.000001785 -0.000003665 -0.000001696 44 1 0.000000717 0.000000011 0.000006711 45 1 0.000001493 -0.000000549 -0.000005442 46 1 0.000000722 0.000002194 0.000000388 47 1 -0.000000622 -0.000000821 -0.000001980 48 1 -0.000000716 0.000003808 0.000000447 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015734 RMS 0.000005031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009563 RMS 0.000002471 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.71D-08 DEPred=-2.19D-08 R= 7.81D-01 Trust test= 7.81D-01 RLast= 1.69D-03 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00241 0.00317 0.00395 0.00533 Eigenvalues --- 0.00721 0.00960 0.01243 0.01396 0.01463 Eigenvalues --- 0.01738 0.01748 0.01813 0.02001 0.02017 Eigenvalues --- 0.02080 0.02087 0.02104 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02164 0.02180 Eigenvalues --- 0.02196 0.02198 0.02227 0.02235 0.02242 Eigenvalues --- 0.02392 0.02425 0.02447 0.02899 0.03759 Eigenvalues --- 0.04228 0.04816 0.05039 0.05292 0.05511 Eigenvalues --- 0.05623 0.05664 0.05876 0.06012 0.06645 Eigenvalues --- 0.07257 0.08079 0.08265 0.09388 0.12830 Eigenvalues --- 0.14716 0.15410 0.15984 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16007 Eigenvalues --- 0.16024 0.16111 0.16121 0.16317 0.17145 Eigenvalues --- 0.17738 0.18952 0.19243 0.20159 0.21972 Eigenvalues --- 0.22393 0.22715 0.23412 0.23653 0.23896 Eigenvalues --- 0.24301 0.24406 0.24871 0.24994 0.25012 Eigenvalues --- 0.25131 0.25362 0.25688 0.25724 0.26232 Eigenvalues --- 0.26725 0.27182 0.27914 0.28529 0.30107 Eigenvalues --- 0.31029 0.31799 0.33143 0.33756 0.34425 Eigenvalues --- 0.34519 0.34638 0.34675 0.34779 0.35050 Eigenvalues --- 0.35289 0.35436 0.35453 0.35532 0.35618 Eigenvalues --- 0.35635 0.35659 0.35720 0.35928 0.36099 Eigenvalues --- 0.36475 0.40439 0.40900 0.41158 0.41488 Eigenvalues --- 0.42017 0.42460 0.43695 0.44480 0.45125 Eigenvalues --- 0.45656 0.46155 0.46542 0.46978 0.47088 Eigenvalues --- 0.47403 0.47954 0.48128 0.49552 0.51169 Eigenvalues --- 0.51485 0.52716 0.54023 0.54940 0.60741 Eigenvalues --- 0.62424 0.65641 1.26637 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.14292872D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.13403 0.05566 -0.28976 0.10007 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018599 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 3.33817 -0.00000 -0.00004 0.00001 -0.00003 3.33814 R2 3.25771 -0.00000 0.00001 -0.00001 0.00000 3.25772 R3 2.57296 -0.00000 -0.00000 -0.00000 -0.00000 2.57295 R4 2.54972 -0.00001 -0.00000 -0.00001 -0.00001 2.54971 R5 2.67569 0.00000 0.00001 0.00000 0.00001 2.67570 R6 1.84891 -0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57539 -0.00001 0.00001 -0.00001 -0.00000 2.57538 R8 2.75625 -0.00000 -0.00000 0.00000 -0.00000 2.75625 R9 2.54551 0.00001 0.00000 0.00001 0.00001 2.54552 R10 2.45663 0.00001 0.00001 0.00001 0.00002 2.45665 R11 2.61751 -0.00000 -0.00002 0.00000 -0.00001 2.61749 R12 2.50763 0.00000 0.00001 -0.00000 0.00000 2.50763 R13 2.50968 -0.00000 -0.00001 0.00001 -0.00000 2.50967 R14 2.56825 0.00000 -0.00001 0.00001 -0.00000 2.56825 R15 2.20056 0.00001 -0.00000 0.00001 0.00000 2.20056 R16 2.97107 -0.00000 0.00001 -0.00001 -0.00000 2.97107 R17 2.93940 0.00000 -0.00000 0.00001 0.00000 2.93940 R18 2.91494 0.00000 0.00000 0.00001 0.00002 2.91496 R19 2.90999 -0.00000 0.00001 -0.00001 -0.00000 2.90999 R20 2.85854 -0.00000 0.00001 -0.00001 0.00000 2.85855 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05800 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 -0.00000 0.00002 -0.00001 0.00001 2.64289 R25 2.64668 0.00000 -0.00001 0.00001 -0.00000 2.64668 R26 2.06112 0.00000 -0.00000 0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 -0.00000 -0.00000 2.06593 R29 2.62248 -0.00001 -0.00001 -0.00001 -0.00002 2.62246 R30 2.63608 0.00000 0.00001 -0.00000 0.00001 2.63609 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 0.00000 0.00000 0.00000 0.00001 2.59822 R33 2.78598 0.00000 0.00001 0.00000 0.00001 2.78600 R34 2.62589 0.00001 0.00001 0.00001 0.00002 2.62591 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00001 0.00000 -0.00001 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04226 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04061 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65944 0.00000 -0.00000 0.00001 0.00001 2.65945 R41 2.65830 0.00000 0.00000 0.00000 0.00001 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00001 0.00001 -0.00000 2.62210 R44 2.04914 -0.00000 0.00000 -0.00001 -0.00001 2.04914 R45 2.62405 -0.00000 -0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00001 0.00000 0.00001 2.65833 R48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04915 R49 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R50 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70509 -0.00001 0.00000 -0.00001 -0.00001 2.70508 A1 1.55792 -0.00000 0.00001 -0.00000 0.00000 1.55793 A2 1.87567 -0.00000 -0.00001 -0.00001 -0.00002 1.87565 A3 2.10124 0.00000 0.00001 0.00002 0.00003 2.10127 A4 1.90666 -0.00000 0.00000 -0.00001 -0.00000 1.90665 A5 2.27514 -0.00000 -0.00001 -0.00001 -0.00002 2.27512 A6 1.96262 -0.00000 -0.00000 -0.00001 -0.00001 1.96261 A7 1.79287 0.00000 -0.00001 0.00002 0.00001 1.79288 A8 1.79307 -0.00000 0.00000 0.00000 0.00000 1.79308 A9 1.87060 -0.00000 -0.00001 -0.00001 -0.00002 1.87059 A10 1.90409 0.00000 -0.00002 0.00003 0.00001 1.90410 A11 1.93044 0.00000 -0.00001 0.00007 0.00005 1.93049 A12 1.91939 -0.00000 0.00002 -0.00006 -0.00003 1.91935 A13 1.91036 -0.00000 0.00001 -0.00003 -0.00002 1.91034 A14 1.92812 0.00000 0.00001 -0.00000 0.00001 1.92813 A15 1.94554 0.00000 -0.00001 0.00001 0.00001 1.94555 A16 1.97976 -0.00000 0.00001 -0.00003 -0.00002 1.97974 A17 1.85178 -0.00000 0.00001 -0.00003 -0.00002 1.85176 A18 1.91835 0.00000 0.00000 0.00000 0.00001 1.91836 A19 1.89484 -0.00000 0.00000 0.00001 0.00001 1.89485 A20 1.86902 0.00000 -0.00001 0.00003 0.00002 1.86904 A21 1.95458 0.00000 -0.00001 0.00002 0.00001 1.95459 A22 1.88914 0.00000 0.00000 0.00002 0.00002 1.88916 A23 1.87311 -0.00000 -0.00001 -0.00000 -0.00001 1.87310 A24 1.89724 -0.00000 0.00000 -0.00001 -0.00001 1.89724 A25 1.94224 -0.00000 0.00000 -0.00001 -0.00000 1.94223 A26 1.90640 -0.00000 0.00001 -0.00002 -0.00001 1.90639 A27 2.14560 -0.00000 -0.00001 -0.00002 -0.00002 2.14558 A28 2.10992 0.00001 -0.00000 0.00002 0.00002 2.10995 A29 2.02766 -0.00000 0.00001 -0.00001 -0.00000 2.02766 A30 1.92864 0.00000 -0.00001 0.00002 0.00001 1.92864 A31 1.93233 -0.00000 -0.00000 -0.00001 -0.00001 1.93232 A32 1.91790 -0.00000 0.00000 -0.00001 -0.00001 1.91789 A33 1.89905 0.00000 0.00000 0.00000 0.00001 1.89906 A34 1.89556 0.00000 0.00001 0.00000 0.00001 1.89557 A35 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A36 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3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00001 0.00000 -0.00017 D118 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D119 3.13963 0.00000 -0.00000 0.00001 0.00000 3.13963 D120 -0.00154 -0.00000 -0.00000 -0.00000 -0.00000 -0.00154 D121 0.00066 -0.00000 0.00000 -0.00001 -0.00000 0.00065 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14148 -0.00000 0.00000 -0.00001 -0.00000 3.14147 D124 -0.00055 0.00000 -0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001059 0.000006 NO RMS Displacement 0.000186 0.000004 NO Predicted change in Energy=-5.855197D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764084 -1.780187 2.571914 2 9 0 -3.577526 -1.138724 1.743367 3 9 0 -7.049720 -1.127658 -1.419809 4 8 0 -0.882489 0.273706 -1.280260 5 7 0 -2.121739 2.064571 0.711729 6 7 0 1.551417 -1.020839 0.240462 7 7 0 -1.798877 2.770734 -0.408276 8 7 0 -3.447018 3.818532 0.733814 9 7 0 8.667559 0.998615 -1.656260 10 6 0 -1.573587 -0.217749 -0.146381 11 6 0 -0.893258 -1.575809 0.259457 12 6 0 -1.442748 0.809637 1.014150 13 6 0 -3.058510 -0.466996 -0.481460 14 6 0 -0.817720 -2.546943 -0.933223 15 6 0 0.479752 -1.401885 0.870019 16 6 0 -3.987487 -0.910612 0.465201 17 6 0 -3.547844 -0.259732 -1.777287 18 6 0 2.665881 -0.992529 1.062483 19 6 0 -5.327052 -1.140206 0.184673 20 6 0 -4.884863 -0.476045 -2.111192 21 6 0 -3.104592 2.705879 1.372952 22 6 0 2.426103 -1.373589 2.361600 23 6 0 -5.752179 -0.912878 -1.118591 24 6 0 3.960900 -0.571656 0.497406 25 6 0 -2.624908 3.807539 -0.348338 26 6 0 5.140707 -0.578464 1.264583 27 6 0 4.032287 -0.149361 -0.842526 28 6 0 6.350612 -0.176254 0.717165 29 6 0 5.237469 0.254817 -1.401408 30 6 0 6.408179 0.244733 -0.623858 31 6 0 7.654038 0.660312 -1.193274 32 1 0 -1.532887 -2.017463 1.027918 33 1 0 -0.384238 1.023797 1.174474 34 1 0 -1.873815 0.421715 1.935949 35 1 0 -0.168610 -2.145369 -1.712337 36 1 0 -1.810724 -2.718180 -1.355651 37 1 0 -0.414700 -3.508649 -0.604783 38 1 0 -1.072367 1.231131 -1.347731 39 1 0 -2.851104 0.073291 -2.536680 40 1 0 -6.007241 -1.482278 0.954877 41 1 0 -5.250915 -0.312098 -3.118063 42 1 0 -3.526390 2.336993 2.297047 43 1 0 3.115595 -1.436119 3.190302 44 1 0 -2.626410 4.576368 -1.108522 45 1 0 5.120347 -0.903309 2.298937 46 1 0 3.127459 -0.141832 -1.437828 47 1 0 7.252186 -0.187082 1.319568 48 1 0 5.278544 0.578935 -2.435533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466267 0.000000 3 F 8.798589 4.697014 0.000000 4 O 4.665717 4.289581 6.325981 0.000000 5 N 5.154650 3.666700 6.246501 2.951433 0.000000 6 N 2.575300 5.345903 8.760563 3.148387 4.820158 7 N 6.013416 4.803855 6.617553 2.799156 1.362834 8 N 7.242765 5.060693 6.487091 4.816544 2.198461 9 N 9.384248 12.886729 15.862213 9.584898 11.097414 10 C 3.910888 2.904327 5.695400 1.415919 2.499161 11 C 2.852369 3.098117 6.397092 2.406564 3.868602 12 C 3.742182 2.980796 6.412129 2.421864 1.458542 13 C 5.065549 2.381271 4.152918 2.433473 2.951283 14 C 3.921225 4.094356 6.410067 2.842656 5.066794 15 C 1.766467 4.158545 7.874735 3.047458 4.336949 16 C 5.269898 1.361548 3.602449 3.753699 3.520441 17 C 6.310313 3.628845 3.625496 2.763279 3.692068 18 C 2.552571 6.282126 10.028605 4.436521 5.691238 19 C 6.573464 2.343154 2.354168 4.888692 4.563158 20 C 7.452708 4.123821 2.364152 4.155908 4.696644 21 C 6.043918 3.891252 6.169243 4.229981 1.347030 22 C 1.723909 6.039945 10.205428 5.188786 5.935140 23 C 7.538815 3.601518 1.349250 5.014778 5.039382 24 C 3.997970 7.661714 11.190112 5.228112 6.632807 25 C 7.157919 5.454193 6.714401 4.048762 2.101157 26 C 4.723144 8.749327 12.494562 6.594036 7.748187 27 C 4.999914 8.097835 11.140072 4.952335 6.722294 28 C 6.100983 10.027331 13.602967 7.517308 8.763678 29 C 6.319786 9.462330 12.364731 6.121186 7.867560 30 C 6.794783 10.355289 13.551090 7.320215 8.823554 31 C 8.222174 11.747698 14.813799 8.545719 10.058171 32 H 2.777823 2.337648 6.100702 3.316649 4.136390 33 H 3.336736 3.898362 7.469117 2.614691 2.077559 34 H 3.494472 2.318338 6.360162 3.368773 2.063772 35 H 4.399783 4.957412 6.962110 2.558952 5.235877 36 H 4.789074 3.901305 5.475486 3.133478 5.219721 37 H 3.803751 4.597154 7.096258 3.870569 5.975614 38 H 5.272969 4.631082 6.426339 0.978401 2.457068 39 H 6.527074 4.507269 4.507555 2.343972 3.879347 40 H 6.968099 2.577453 2.617566 5.860239 5.266534 41 H 8.409004 5.207404 2.604785 4.775337 5.487040 42 H 5.952721 3.519912 6.183258 4.903518 2.135531 43 H 2.455686 6.854191 11.166105 6.236513 6.769625 44 H 8.089923 6.457567 7.224852 4.645822 3.142791 45 H 4.452018 8.718777 12.727527 7.087317 7.985948 46 H 4.934347 7.488032 10.224830 4.034499 6.086288 47 H 6.797192 10.879701 14.592237 8.552448 9.659704 48 H 7.142852 9.942009 12.487204 6.275839 8.177810 6 7 8 9 10 6 N 0.000000 7 N 5.101113 0.000000 8 N 6.974759 2.262436 0.000000 9 N 7.636440 10.688505 12.665992 0.000000 10 C 3.249655 3.008384 4.536083 10.423068 0.000000 11 C 2.506948 4.489816 5.987121 10.084982 1.572221 12 C 3.593642 2.448678 3.626174 10.458734 1.555465 13 C 4.698866 3.474900 4.471418 11.875558 1.542530 14 C 3.052760 5.432857 7.086007 10.152058 2.572082 15 C 1.300001 4.923102 6.533822 8.898576 2.579040 16 C 5.544557 4.370959 4.767500 12.972892 2.584763 17 C 5.536520 3.757234 4.790411 12.280641 2.561114 18 C 1.385117 6.021573 7.786004 6.883048 4.476017 19 C 6.879731 5.300477 5.331526 14.276299 3.879306 20 C 6.874066 4.792161 5.348350 13.640004 3.858982 21 C 6.070369 2.209495 1.328063 12.274950 3.633173 22 C 2.321365 6.534377 8.006332 7.792709 4.860397 23 C 7.429751 5.449967 5.579553 14.555814 4.346151 24 C 2.464426 6.720630 8.614342 5.408943 5.583034 25 C 6.411054 1.326983 1.359058 11.709847 4.165213 26 C 3.758660 7.885012 9.662521 4.843262 6.870421 27 C 2.843774 6.535901 8.612144 4.844147 5.649347 28 C 4.896207 8.738737 10.580744 3.518765 7.971221 29 C 4.232022 7.538323 9.627022 3.519049 6.941822 30 C 5.092824 8.589699 10.570725 2.595956 8.009399 31 C 6.490289 9.717392 11.701344 1.164487 9.328239 32 H 3.335608 5.006019 6.148921 10.970444 2.149327 33 H 2.966425 2.749198 4.169574 9.484130 2.168097 34 H 4.085077 3.319472 3.931725 11.151562 2.198897 35 H 2.834870 5.341012 7.231855 9.379001 2.853401 36 H 4.090542 5.570084 7.054922 11.122021 2.787602 37 H 3.281654 6.433134 8.042038 10.193550 3.518974 38 H 3.804992 1.944421 4.082456 9.747584 1.947746 39 H 5.319007 3.593534 5.007802 11.589261 2.725855 40 H 7.606355 6.136500 5.890857 15.110348 4.740157 41 H 7.619300 5.363149 5.929006 14.056271 4.728905 42 H 6.425629 3.239013 2.155216 12.888456 4.038624 43 H 3.364620 7.402662 8.758629 7.761533 5.882713 44 H 7.113560 2.106056 2.154511 11.859767 5.001770 45 H 4.121698 8.288743 9.906823 5.643014 7.159493 46 H 2.464390 5.814792 7.976482 5.660480 4.875801 47 H 5.861602 9.677596 11.439450 3.502101 8.946743 48 H 4.859187 7.681383 9.832354 3.502687 7.268193 11 12 13 14 15 11 C 0.000000 12 C 2.561611 0.000000 13 C 2.542979 2.545059 0.000000 14 C 1.539901 3.930592 3.090536 0.000000 15 C 1.512677 2.933873 3.901258 2.499255 0.000000 16 C 3.171603 3.120304 1.398556 3.831526 4.512366 17 C 3.595443 3.656104 1.400561 3.660240 4.953208 18 C 3.694934 4.486755 5.952193 4.305174 2.232437 19 C 4.455768 4.424673 2.458297 4.854140 5.852960 20 C 4.770992 4.823784 2.447789 4.713585 6.206762 21 C 4.945980 2.546801 3.675337 6.175789 5.474868 22 C 3.934216 4.642209 6.243868 4.770221 2.452325 23 C 5.093879 5.107527 2.803676 5.201290 6.559776 24 C 4.962640 5.601287 7.088107 5.365042 3.598127 25 C 5.687570 3.498755 4.298532 6.632304 6.185580 26 C 6.197880 6.732862 8.383809 6.648919 4.749548 27 C 5.245009 5.860284 7.107086 5.411026 4.137889 28 C 7.392016 7.861084 9.489616 7.728450 5.999378 29 C 6.610255 7.125169 8.377982 6.688375 5.526292 30 C 7.576649 8.039854 9.494475 7.752599 6.331609 31 C 8.953599 9.361973 10.795193 9.062273 7.744689 32 H 1.093031 2.828570 2.647583 2.153576 2.110589 33 H 2.802554 1.091793 3.480850 4.168991 2.592895 34 H 2.786076 1.089044 2.834992 4.261505 3.162436 35 H 2.176577 4.217727 3.561392 1.090699 2.764363 36 H 2.180671 4.265777 2.718273 1.092623 3.454348 37 H 2.170668 4.724978 4.031947 1.093241 2.722782 38 H 3.239451 2.427616 2.752967 3.809266 3.776276 39 H 3.790920 3.890252 2.135148 3.683932 4.987619 40 H 5.161897 5.107934 3.433493 5.624017 6.488047 41 H 5.656305 5.730236 3.432537 5.424139 7.066327 42 H 5.137624 2.884477 3.975094 6.451695 5.662578 43 H 4.967924 5.527889 7.248491 5.805890 3.511774 44 H 6.536395 4.482751 5.100533 7.351439 7.021565 45 H 6.385545 6.903556 8.649549 6.957660 4.881138 46 H 4.593826 5.272977 6.267902 4.647970 3.731520 47 H 8.330706 8.757203 10.470554 8.704447 6.895194 48 H 7.070859 7.558393 8.626636 7.013736 6.154570 16 17 18 19 20 16 C 0.000000 17 C 2.376064 0.000000 18 C 6.680626 6.871074 0.000000 19 C 1.387747 2.791075 8.042346 0.000000 20 C 2.762595 1.394956 8.206869 2.430563 0.000000 21 C 3.831778 4.349176 6.860974 4.598228 5.043140 22 C 6.704090 7.352490 1.374920 8.056357 8.617521 23 C 2.371190 2.391563 8.696388 1.389572 1.388638 24 C 7.955677 7.851928 1.474287 9.310591 9.222877 25 C 4.977892 4.408673 7.281724 5.662673 5.154041 26 C 9.169147 9.211161 2.517352 10.538298 10.579149 27 C 8.161276 7.638347 2.491396 9.467530 9.012869 28 C 10.367211 10.208266 3.789827 11.729475 11.589882 29 C 9.483789 8.808392 3.773552 10.773617 10.173473 30 C 10.516214 10.035302 4.287116 11.844299 11.413347 31 C 11.863534 11.254764 5.718569 13.177605 12.623704 32 H 2.750787 3.875415 4.322191 3.984511 4.844143 33 H 4.150712 4.513175 3.658051 5.485802 5.770680 34 H 2.899277 4.129754 4.834446 4.175094 5.123645 35 H 4.566193 3.870279 4.130740 5.587353 5.018841 36 H 3.364684 3.039626 5.372638 4.150561 3.879219 37 H 4.545269 4.663348 4.312843 5.510351 5.607879 38 H 4.046197 2.921503 4.972755 5.106255 4.246463 39 H 3.357189 1.083064 6.672861 3.874100 2.149182 40 H 2.155457 3.874013 8.687605 1.082999 3.416580 41 H 3.846330 2.168150 8.978620 3.405823 1.083819 42 H 3.757021 4.831526 7.138213 4.449204 5.402888 43 H 7.626016 8.394179 2.219601 8.966586 9.645461 44 H 5.868226 4.968315 7.983372 6.453297 5.624307 45 H 9.290602 9.600382 2.749761 10.661819 10.942396 46 H 7.405066 6.684969 2.681099 8.666488 8.047510 47 H 11.295295 11.235499 4.663585 12.666240 12.615925 48 H 9.823052 8.890545 4.640218 11.058915 10.223161 21 22 23 24 25 21 C 0.000000 22 C 6.943203 0.000000 23 C 5.129611 8.899904 0.000000 24 C 7.837729 2.544389 9.852502 0.000000 25 C 2.099188 7.726614 5.714495 7.953961 0.000000 26 C 8.876013 3.033932 11.155551 1.407320 9.063294 27 C 7.999736 3.787477 9.818093 1.406715 7.760123 28 C 9.906443 4.420356 12.263367 2.432151 9.877543 29 C 9.126596 4.971489 11.055128 2.432731 8.691821 30 C 10.026829 5.233436 12.225348 2.812987 9.714224 31 C 11.248020 6.641173 13.498413 4.244456 10.783120 32 H 4.989916 4.226924 4.861073 5.705568 6.084179 33 H 3.204546 3.880044 6.150094 4.678047 3.884427 34 H 2.655029 4.679059 5.114007 6.090985 4.152819 35 H 6.455509 4.891334 5.748722 4.940891 6.582628 36 H 6.208041 5.794530 4.341702 6.430633 6.653012 37 H 7.054595 4.629047 5.957408 5.383923 7.647051 38 H 3.702288 5.725643 5.152662 5.655824 3.169708 39 H 4.720170 7.344081 3.376350 7.484988 4.334122 40 H 5.112810 8.550555 2.165305 10.020098 6.412544 41 H 5.821006 9.491580 2.147112 9.899320 5.615933 42 H 1.080714 7.014611 5.213673 8.231553 3.158044 43 H 7.690880 1.079841 9.873083 2.951868 8.542324 44 H 3.144058 8.542343 6.316831 8.513156 1.081194 45 H 9.029580 2.735698 11.396992 2.167908 9.444000 46 H 7.405971 4.055216 8.918767 2.150466 7.062170 47 H 10.753367 5.077864 13.250845 3.414148 10.784057 48 H 9.450154 5.912804 11.208778 3.414993 8.788903 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387555 2.794278 0.000000 29 C 2.794857 1.388586 2.431720 0.000000 30 C 2.418749 2.418262 1.406729 1.405436 0.000000 31 C 3.727259 3.727690 2.459378 2.459177 1.431469 32 H 6.831075 6.161131 8.101616 7.543381 8.420596 33 H 5.753293 4.995026 6.856198 6.231379 7.069503 34 H 7.117205 6.551953 8.335718 7.857236 8.670373 35 H 6.285388 4.731613 7.230502 5.923112 7.081775 36 H 7.730874 6.403351 8.795758 7.649694 8.767255 37 H 6.553096 5.578264 7.656491 6.837053 7.787164 38 H 6.978618 5.312107 7.832314 6.385146 7.579943 39 H 8.873750 7.092306 9.763266 8.169872 9.456353 40 H 11.188814 10.285886 12.428948 11.619513 12.633988 41 H 11.281151 9.559414 12.219774 10.643049 11.935896 42 H 9.202415 8.554091 10.313467 9.737518 10.564323 43 H 2.923190 4.331255 4.262510 5.333424 5.311703 44 H 9.619357 8.169548 10.320246 8.977872 10.031040 45 H 1.084356 3.408974 2.131704 3.879114 3.394001 46 H 3.398064 1.083123 3.877357 2.147276 3.402221 47 H 2.148149 3.878636 1.084362 3.414391 2.162340 48 H 3.879359 2.149708 3.414549 1.084507 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387623 3.254249 0.000000 34 H 10.031398 2.624946 1.777973 0.000000 35 H 8.326770 3.063758 4.292294 4.775734 0.000000 36 H 10.050985 2.499920 4.736960 4.549456 1.775352 37 H 9.101159 2.477841 4.869266 4.902255 1.773632 38 H 8.746418 4.050821 2.622599 3.475634 3.514322 39 H 10.606948 4.337661 4.556485 4.591395 3.577396 40 H 13.994134 4.506839 6.160098 4.655417 6.453165 41 H 13.083891 5.824188 6.625333 6.122608 5.582721 42 H 11.831972 4.954395 3.585774 2.555325 6.887773 43 H 6.648926 5.159676 4.729015 5.469841 5.943477 44 H 11.001377 7.017035 4.781231 5.205415 7.182417 45 H 4.589122 6.864573 5.939581 7.127816 6.753230 46 H 4.603602 5.596135 4.529330 6.059101 3.866987 47 H 2.682151 8.978467 7.733191 9.167030 8.252003 48 H 2.681939 8.070463 6.730316 8.383962 6.133216 36 37 38 39 40 36 H 0.000000 37 H 1.771307 0.000000 38 H 4.017747 4.842521 0.000000 39 H 3.204610 4.743267 2.432715 0.000000 40 H 4.947398 6.149410 6.084208 4.957012 0.000000 41 H 4.553048 6.318504 4.793318 2.499125 4.304671 42 H 6.468422 7.230129 4.530957 5.380082 4.747933 43 H 6.824807 5.582207 6.726588 8.407029 9.392838 44 H 7.344171 8.397197 3.696334 4.729464 7.238427 45 H 8.042980 6.771716 7.496915 9.374486 11.223410 46 H 5.570456 4.957450 4.419466 6.082514 9.537536 47 H 9.782616 8.574209 8.855732 10.817343 13.327526 48 H 7.892708 7.243826 6.476322 8.145987 11.962961 41 42 43 44 45 41 H 0.000000 42 H 6.270175 0.000000 43 H 10.538377 7.690920 0.000000 44 H 5.901134 4.174047 9.359515 0.000000 45 H 11.715653 9.233939 2.257753 10.082158 0.000000 46 H 8.546891 8.022941 4.805716 7.448280 4.302890 47 H 13.267846 11.113241 4.708622 11.232664 2.452933 48 H 10.589113 10.149628 6.355219 8.957049 4.963596 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478324 4.310780 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690399 0.0620794 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2583776931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000004 0.000012 0.000009 Rot= 1.000000 0.000001 -0.000000 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1280 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2895 1269. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 5 cycles NFock= 5 Conv=0.84D-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 0.000002310 -0.000003225 -0.000000433 2 9 0.000000129 -0.000003611 0.000000058 3 9 0.000004081 0.000001421 0.000000921 4 8 -0.000002627 0.000003107 0.000003404 5 7 0.000005638 -0.000000429 -0.000003920 6 7 0.000002513 -0.000003331 -0.000007299 7 7 -0.000001568 -0.000007045 0.000003667 8 7 -0.000007077 0.000000009 0.000008763 9 7 0.000004140 0.000005016 -0.000002027 10 6 0.000000645 0.000005359 -0.000003534 11 6 0.000002896 -0.000007716 -0.000001315 12 6 -0.000001694 0.000002066 0.000004561 13 6 0.000002065 -0.000000837 0.000004479 14 6 -0.000000164 0.000003038 -0.000001669 15 6 -0.000004209 0.000000603 0.000000077 16 6 -0.000002089 -0.000000717 -0.000004884 17 6 -0.000000325 0.000001015 0.000000072 18 6 -0.000001276 0.000003116 -0.000000427 19 6 0.000005262 -0.000001081 0.000003154 20 6 0.000003066 0.000002974 -0.000000380 21 6 -0.000003661 0.000002140 0.000003818 22 6 0.000001971 -0.000003756 -0.000003892 23 6 -0.000008303 -0.000000452 -0.000002622 24 6 -0.000000204 0.000000438 -0.000000476 25 6 0.000004221 -0.000001519 0.000010094 26 6 -0.000001958 -0.000002630 0.000000805 27 6 0.000000624 0.000001046 0.000000051 28 6 0.000005177 0.000000858 -0.000000745 29 6 -0.000001102 0.000003538 -0.000003852 30 6 -0.000000067 0.000001860 -0.000000401 31 6 -0.000006287 0.000000484 0.000002831 32 1 0.000000193 -0.000000732 -0.000004085 33 1 -0.000000450 -0.000002362 0.000000980 34 1 0.000002336 -0.000001574 0.000000614 35 1 0.000000217 0.000001714 -0.000003484 36 1 0.000000062 0.000001839 -0.000002820 37 1 0.000000385 0.000000972 -0.000004068 38 1 -0.000001902 -0.000000955 0.000002412 39 1 -0.000001002 0.000003277 -0.000000265 40 1 -0.000000622 -0.000002048 -0.000001542 41 1 -0.000000469 0.000003322 0.000000365 42 1 0.000000770 -0.000003945 0.000002785 43 1 -0.000000523 -0.000005126 -0.000001834 44 1 -0.000000647 0.000000244 0.000006891 45 1 0.000000801 -0.000001673 -0.000003488 46 1 -0.000000272 0.000002269 -0.000000382 47 1 -0.000000613 -0.000000725 -0.000001936 48 1 -0.000000392 0.000003763 0.000000978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010094 RMS 0.000003086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007413 RMS 0.000001498 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -5.15D-09 DEPred=-5.86D-09 R= 8.80D-01 Trust test= 8.80D-01 RLast= 7.76D-04 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00053 0.00243 0.00331 0.00413 0.00527 Eigenvalues --- 0.00697 0.00959 0.01259 0.01394 0.01463 Eigenvalues --- 0.01681 0.01740 0.01850 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02165 0.02189 Eigenvalues --- 0.02197 0.02227 0.02230 0.02239 0.02254 Eigenvalues --- 0.02398 0.02443 0.02497 0.02898 0.03742 Eigenvalues --- 0.04404 0.04813 0.05027 0.05294 0.05510 Eigenvalues --- 0.05622 0.05678 0.05839 0.06067 0.06836 Eigenvalues --- 0.07867 0.08112 0.08233 0.09387 0.12713 Eigenvalues --- 0.14727 0.15392 0.15963 0.15998 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16005 0.16011 Eigenvalues --- 0.16018 0.16087 0.16117 0.16210 0.17142 Eigenvalues --- 0.17786 0.19053 0.19544 0.20520 0.21969 Eigenvalues --- 0.22389 0.22687 0.23244 0.23641 0.23900 Eigenvalues --- 0.24144 0.24352 0.24858 0.25001 0.25018 Eigenvalues --- 0.25078 0.25393 0.25691 0.25724 0.26188 Eigenvalues --- 0.26867 0.27330 0.28243 0.28601 0.30582 Eigenvalues --- 0.31070 0.32053 0.33222 0.34039 0.34435 Eigenvalues --- 0.34532 0.34628 0.34685 0.34793 0.35117 Eigenvalues --- 0.35252 0.35435 0.35455 0.35532 0.35594 Eigenvalues --- 0.35625 0.35648 0.35755 0.35919 0.36108 Eigenvalues --- 0.36357 0.40729 0.40851 0.41137 0.41746 Eigenvalues --- 0.42084 0.42494 0.43818 0.44544 0.45098 Eigenvalues --- 0.45693 0.46149 0.46505 0.46901 0.47078 Eigenvalues --- 0.47473 0.47854 0.48451 0.49293 0.51160 Eigenvalues --- 0.51339 0.53109 0.53983 0.54609 0.60092 Eigenvalues --- 0.62413 0.64075 1.26162 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.56575968D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.22035 -0.22035 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00018148 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 3.33814 0.00000 -0.00001 0.00000 -0.00000 3.33814 R2 3.25772 -0.00000 0.00000 -0.00000 -0.00000 3.25772 R3 2.57295 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54971 -0.00000 -0.00000 -0.00001 -0.00001 2.54970 R5 2.67570 -0.00000 0.00000 -0.00001 -0.00001 2.67569 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57538 -0.00001 -0.00000 -0.00001 -0.00001 2.57537 R8 2.75625 -0.00000 -0.00000 -0.00001 -0.00001 2.75624 R9 2.54552 0.00001 0.00000 0.00001 0.00001 2.54553 R10 2.45665 0.00000 0.00000 0.00000 0.00001 2.45665 R11 2.61749 0.00000 -0.00000 0.00000 0.00000 2.61749 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 -0.00000 -0.00001 2.50967 R14 2.56825 0.00000 -0.00000 0.00000 0.00000 2.56825 R15 2.20056 0.00001 0.00000 0.00000 0.00000 2.20056 R16 2.97107 0.00000 -0.00000 0.00001 0.00001 2.97108 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 0.00000 2.91496 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85855 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06112 0.00000 -0.00000 0.00000 0.00000 2.06112 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00001 2.62246 R30 2.63609 -0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 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D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13820 -0.00000 -0.00000 -0.00000 -0.00000 3.13820 D101 -3.13917 -0.00000 0.00000 -0.00001 -0.00001 -3.13917 D102 0.00611 -0.00000 0.00000 -0.00001 -0.00001 0.00610 D103 0.00189 0.00000 -0.00000 0.00000 -0.00000 0.00189 D104 -3.13602 0.00000 -0.00000 -0.00001 -0.00001 -3.13602 D105 3.13967 0.00000 -0.00000 0.00000 0.00000 3.13967 D106 -0.00033 0.00000 -0.00000 0.00001 0.00000 -0.00032 D107 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D108 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D109 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D110 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D111 3.13685 0.00000 0.00000 0.00001 0.00001 3.13686 D112 -0.00295 0.00000 0.00000 0.00001 0.00001 -0.00294 D113 0.00015 0.00000 -0.00000 0.00000 0.00000 0.00015 D114 -3.14067 0.00000 -0.00000 0.00000 0.00000 -3.14067 D115 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D119 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D120 -0.00154 -0.00000 -0.00000 0.00000 0.00000 -0.00154 D121 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000765 0.000006 NO RMS Displacement 0.000181 0.000004 NO Predicted change in Energy=-1.408768D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764148 -1.779999 2.572023 2 9 0 -3.577681 -1.138751 1.743299 3 9 0 -7.049563 -1.127773 -1.420214 4 8 0 -0.882420 0.273846 -1.280060 5 7 0 -2.121911 2.064589 0.711873 6 7 0 1.551437 -1.020808 0.240503 7 7 0 -1.799066 2.770759 -0.408126 8 7 0 -3.447217 3.818533 0.733992 9 7 0 8.667589 0.998348 -1.656503 10 6 0 -1.573586 -0.217670 -0.146255 11 6 0 -0.893242 -1.575731 0.259583 12 6 0 -1.442867 0.809692 1.014312 13 6 0 -3.058471 -0.466967 -0.481467 14 6 0 -0.817724 -2.546873 -0.933088 15 6 0 0.479778 -1.401794 0.870114 16 6 0 -3.987525 -0.910633 0.465095 17 6 0 -3.547687 -0.259711 -1.777340 18 6 0 2.665921 -0.992472 1.062495 19 6 0 -5.327050 -1.140274 0.184434 20 6 0 -4.884664 -0.476072 -2.111381 21 6 0 -3.104785 2.705868 1.373102 22 6 0 2.426178 -1.373487 2.361631 23 6 0 -5.752064 -0.912948 -1.118872 24 6 0 3.960940 -0.571663 0.497365 25 6 0 -2.625084 3.807571 -0.348147 26 6 0 5.140756 -0.578408 1.264529 27 6 0 4.032313 -0.149500 -0.842610 28 6 0 6.350660 -0.176265 0.717055 29 6 0 5.237490 0.254612 -1.401549 30 6 0 6.408210 0.244591 -0.624011 31 6 0 7.654065 0.660101 -1.193479 32 1 0 -1.532864 -2.017375 1.028054 33 1 0 -0.384375 1.023901 1.174693 34 1 0 -1.873956 0.421732 1.936083 35 1 0 -0.168626 -2.145312 -1.712219 36 1 0 -1.810737 -2.718110 -1.355494 37 1 0 -0.414703 -3.508576 -0.604641 38 1 0 -1.072399 1.231248 -1.347548 39 1 0 -2.850890 0.073348 -2.536664 40 1 0 -6.007310 -1.482381 0.954561 41 1 0 -5.250622 -0.312128 -3.118287 42 1 0 -3.526584 2.336949 2.297182 43 1 0 3.115692 -1.436025 3.190314 44 1 0 -2.626590 4.576410 -1.108320 45 1 0 5.120407 -0.903145 2.298915 46 1 0 3.127476 -0.142022 -1.437897 47 1 0 7.252242 -0.187043 1.319444 48 1 0 5.278557 0.578631 -2.435705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466482 0.000000 3 F 8.798718 4.697010 0.000000 4 O 4.665620 4.289587 6.325965 0.000000 5 N 5.154644 3.666674 6.246497 2.951423 0.000000 6 N 2.575303 5.346041 8.760515 3.148317 4.820306 7 N 6.013381 4.803787 6.617446 2.799121 1.362829 8 N 7.242756 5.060671 6.487175 4.816574 2.198464 9 N 9.384244 12.886911 15.862065 9.584847 11.097720 10 C 3.910871 2.904342 5.695400 1.415914 2.499151 11 C 2.852376 3.098157 6.397083 2.406565 3.868608 12 C 3.742176 2.980819 6.412154 2.421854 1.458539 13 C 5.065597 2.381272 4.152918 2.433465 2.951268 14 C 3.921253 4.094291 6.409911 2.842716 5.066793 15 C 1.766465 4.158680 7.874749 3.047393 4.337008 16 C 5.270042 1.361549 3.602446 3.753696 3.520421 17 C 6.310322 3.628844 3.625494 2.763263 3.692072 18 C 2.552571 6.282313 10.028598 4.436423 5.691387 19 C 6.573623 2.343151 2.354167 4.888682 4.563141 20 C 7.452756 4.123822 2.364152 4.155891 4.696650 21 C 6.043928 3.891243 6.169334 4.230000 1.347035 22 C 1.723909 6.040179 10.205508 5.188684 5.935249 23 C 7.538933 3.601521 1.349244 5.014768 5.039382 24 C 3.997970 7.661902 11.190065 5.228027 6.633017 25 C 7.157879 5.454145 6.714385 4.048772 2.101146 26 C 4.723141 8.749534 12.494540 6.593931 7.748367 27 C 4.999916 8.097997 11.139956 4.952291 6.722580 28 C 6.100982 10.027537 13.602914 7.517215 8.763898 29 C 6.319787 9.462493 12.364587 6.121146 7.867868 30 C 6.794780 10.355472 13.550977 7.320146 8.823828 31 C 8.222169 11.747878 14.813662 8.545658 10.058462 32 H 2.777851 2.337697 6.100768 3.316649 4.136348 33 H 3.336689 3.898407 7.469134 2.614659 2.077562 34 H 3.494515 2.318395 6.360236 3.368767 2.063771 35 H 4.399802 4.957361 6.961893 2.559022 5.235916 36 H 4.789100 3.901152 5.475277 3.133571 5.219679 37 H 3.803796 4.597099 7.096108 3.870616 5.975612 38 H 5.272908 4.631055 6.426254 0.978399 2.457061 39 H 6.527027 4.507271 4.507550 2.343955 3.879361 40 H 6.968314 2.577457 2.617555 5.860236 5.266519 41 H 8.409028 5.207405 2.604788 4.775315 5.487053 42 H 5.952746 3.519927 6.183422 4.903535 2.135531 43 H 2.455679 6.854448 11.166217 6.236409 6.769745 44 H 8.089869 6.457506 7.224796 4.645824 3.142778 45 H 4.452017 8.718999 12.727551 7.087193 7.986070 46 H 4.934344 7.488164 10.224683 4.034492 6.086601 47 H 6.797193 10.879919 14.592201 8.552343 9.659903 48 H 7.142855 9.942154 12.487017 6.275831 8.178157 6 7 8 9 10 6 N 0.000000 7 N 5.101232 0.000000 8 N 6.974904 2.262446 0.000000 9 N 7.636442 10.688815 12.666350 0.000000 10 C 3.249674 3.008343 4.536106 10.423110 0.000000 11 C 2.506942 4.489802 5.987147 10.084977 1.572228 12 C 3.593796 2.448671 3.626171 10.458976 1.555467 13 C 4.698854 3.474816 4.471461 11.875536 1.542530 14 C 3.052722 5.432847 7.086027 10.151999 2.572085 15 C 1.300005 4.923131 6.533883 8.898580 2.579042 16 C 5.544608 4.370871 4.767520 12.972945 2.584772 17 C 5.536427 3.757149 4.790506 12.280485 2.561109 18 C 1.385117 6.021689 7.786150 6.883047 4.476026 19 C 6.879753 5.300375 5.331562 14.276298 3.879310 20 C 6.873971 4.792066 5.348460 13.639809 3.858980 21 C 6.070527 2.209499 1.328060 12.275297 3.633193 22 C 2.321367 6.534448 8.006438 7.792703 4.860403 23 C 7.429715 5.449867 5.579636 14.555704 4.346157 24 C 2.464430 6.720816 8.614557 5.408940 5.583058 25 C 6.411169 1.326983 1.359061 11.710167 4.165211 26 C 3.758665 7.885165 9.662703 4.843257 6.870432 27 C 2.843776 6.536182 8.612452 4.844147 5.649395 28 C 4.896213 8.738937 10.580977 3.518758 7.971242 29 C 4.232023 7.538634 9.627367 3.519052 6.941871 30 C 5.092825 8.589965 10.571029 2.595955 8.009432 31 C 6.490287 9.717682 11.701679 1.164489 9.328274 32 H 3.335610 5.005966 6.148905 10.970446 2.149324 33 H 2.966634 2.749214 4.169554 9.484429 2.168093 34 H 4.085246 3.319465 3.931720 11.151831 2.198907 35 H 2.834827 5.341044 7.231912 9.378934 2.853412 36 H 4.090507 5.570038 7.054907 11.121960 2.787597 37 H 3.281609 6.433127 8.042051 10.193469 3.518975 38 H 3.805020 1.944389 4.082475 9.747670 1.947731 39 H 5.318864 3.593471 5.007914 11.589032 2.725849 40 H 7.606417 6.136402 5.890876 15.110405 4.740168 41 H 7.619167 5.363059 5.929138 14.055987 4.728900 42 H 6.425789 3.239012 2.155216 12.888807 4.038647 43 H 3.364623 7.402745 8.758748 7.761532 5.882721 44 H 7.113655 2.106050 2.154512 11.860081 5.001759 45 H 4.121706 8.288832 9.906937 5.643005 7.159488 46 H 2.464384 5.815113 7.976821 5.660485 4.875863 47 H 5.861609 9.677771 11.439659 3.502088 8.946757 48 H 4.859189 7.681748 9.832755 3.502693 7.268256 11 12 13 14 15 11 C 0.000000 12 C 2.561630 0.000000 13 C 2.542977 2.545071 0.000000 14 C 1.539898 3.930611 3.090457 0.000000 15 C 1.512676 2.933944 3.901267 2.499252 0.000000 16 C 3.171620 3.120327 1.398556 3.831427 4.512436 17 C 3.595420 3.656120 1.400562 3.660133 4.953165 18 C 3.694929 4.486898 5.952196 4.305148 2.232437 19 C 4.455774 4.424697 2.458295 4.854008 5.853017 20 C 4.770972 4.823806 2.447791 4.713448 6.206731 21 C 4.946002 2.546799 3.675384 6.175796 5.474941 22 C 3.934217 4.642311 6.243906 4.770211 2.452325 23 C 5.093876 5.107558 2.803681 5.201148 6.559794 24 C 4.962638 5.601474 7.088103 5.365006 3.598131 25 C 5.687579 3.498745 4.298520 6.632320 6.185614 26 C 6.197879 6.733018 8.383809 6.648899 4.749552 27 C 5.245003 5.860530 7.107069 5.410956 4.137894 28 C 7.392016 7.861268 9.489611 7.728421 5.999383 29 C 6.610249 7.125424 8.377959 6.688303 5.526297 30 C 7.576643 8.040078 9.494456 7.752543 6.331611 31 C 8.953591 9.362206 10.795169 9.062213 7.744689 32 H 1.093029 2.828532 2.647620 2.153572 2.110596 33 H 2.802581 1.091793 3.480853 4.169048 2.592976 34 H 2.786093 1.089042 2.835033 4.261501 3.162531 35 H 2.176579 4.217785 3.561292 1.090699 2.764361 36 H 2.180665 4.265759 2.718163 1.092622 3.454342 37 H 2.170662 4.724994 4.031881 1.093240 2.722780 38 H 3.239460 2.427620 2.752910 3.809310 3.776267 39 H 3.790890 3.890265 2.135150 3.683854 4.987538 40 H 5.161918 5.107965 3.433495 5.623892 6.488138 41 H 5.656277 5.730258 3.432539 5.424000 7.066273 42 H 5.137642 2.884466 3.975168 6.451689 5.662655 43 H 4.967922 5.527991 7.248540 5.805876 3.511772 44 H 6.536398 4.482738 5.100502 7.351454 7.021585 45 H 6.385548 6.903664 8.649556 6.957664 4.881143 46 H 4.593815 5.273246 6.267878 4.647875 3.731520 47 H 8.330707 8.757369 10.470551 8.704428 6.895200 48 H 7.070853 7.558674 8.626608 7.013650 6.154576 16 17 18 19 20 16 C 0.000000 17 C 2.376061 0.000000 18 C 6.680713 6.870992 0.000000 19 C 1.387744 2.791071 8.042414 0.000000 20 C 2.762594 1.394956 8.206795 2.430563 0.000000 21 C 3.831812 4.349265 6.861140 4.598283 5.043245 22 C 6.704228 7.352459 1.374920 8.056496 8.617517 23 C 2.371193 2.391564 8.696388 1.389576 1.388639 24 C 7.955755 7.851820 1.474288 9.310639 9.222765 25 C 4.977857 4.408693 7.281831 5.662635 5.154056 26 C 9.169241 9.211058 2.517355 10.538371 10.579049 27 C 8.161325 7.638212 2.491396 9.467531 9.012708 28 C 10.367297 10.208146 3.789832 11.729531 11.589756 29 C 9.483831 8.808240 3.773552 10.773605 10.173286 30 C 10.516273 10.035157 4.287115 11.844313 11.413178 31 C 11.863586 11.254608 5.718566 13.177608 12.623516 32 H 2.750847 3.875452 4.322200 3.984576 4.844195 33 H 4.150739 4.513170 3.658231 5.485827 5.770684 34 H 2.899341 4.129801 4.834626 4.175165 5.123708 35 H 4.566083 3.870115 4.130706 5.587194 5.018636 36 H 3.364509 3.039519 5.372612 4.150350 3.879063 37 H 4.545184 4.663254 4.312815 5.510231 5.607753 38 H 4.046144 2.921426 4.972753 5.106186 4.246380 39 H 3.357188 1.083064 6.672714 3.874096 2.149178 40 H 2.155459 3.874009 8.687727 1.082999 3.416576 41 H 3.846329 2.168150 8.978500 3.405824 1.083819 42 H 3.757100 4.831647 7.138390 4.449321 5.403044 43 H 7.626175 8.394160 2.219605 8.966754 9.645474 44 H 5.868170 4.968307 7.983455 6.453230 5.624287 45 H 9.290715 9.600298 2.749767 10.661924 10.942328 46 H 7.405091 6.684824 2.681093 8.666457 8.047332 47 H 11.295391 11.235383 4.663591 12.666313 12.615807 48 H 9.823076 8.890380 4.640219 11.058873 10.222947 21 22 23 24 25 21 C 0.000000 22 C 6.943334 0.000000 23 C 5.129703 8.899981 0.000000 24 C 7.837959 2.544387 9.852470 0.000000 25 C 2.099181 7.726675 5.714484 7.954137 0.000000 26 C 8.876216 3.033928 11.155539 1.407321 9.063433 27 C 8.000042 3.787476 9.818005 1.406716 7.760403 28 C 9.906691 4.420354 12.263330 2.432152 9.877732 29 C 9.126932 4.971489 11.055017 2.432732 8.692137 30 C 10.027134 5.233432 12.225263 2.812985 9.714491 31 C 11.248349 6.641166 13.498309 4.244451 10.783416 32 H 4.989891 4.226942 4.861142 5.705576 6.084149 33 H 3.204529 3.880142 6.150115 4.678287 3.884410 34 H 2.655026 4.679216 5.114084 6.091203 4.152807 35 H 6.455555 4.891317 5.748528 4.940845 6.582682 36 H 6.208006 5.794522 4.341505 6.430597 6.653002 37 H 7.054595 4.629037 5.957276 5.383877 7.647063 38 H 3.702300 5.725618 5.152585 5.655855 3.169712 39 H 4.720264 7.343982 3.376348 7.484811 4.334168 40 H 5.112852 8.550756 2.165301 10.020202 6.412495 41 H 5.821125 9.491536 2.147112 9.899151 5.615964 42 H 1.080713 7.014761 5.213829 8.231791 3.158037 43 H 7.691025 1.079840 9.873186 2.951871 8.542395 44 H 3.144051 8.542383 6.316784 8.513309 1.081194 45 H 9.029722 2.735694 11.397017 2.167909 9.444068 46 H 7.406299 4.055212 8.918651 2.150464 7.062492 47 H 10.753596 5.077863 13.250823 3.414149 10.784219 48 H 9.450533 5.912805 11.208634 3.414995 8.789283 26 27 28 29 30 26 C 0.000000 27 C 2.419224 0.000000 28 C 1.387557 2.794281 0.000000 29 C 2.794861 1.388586 2.431725 0.000000 30 C 2.418749 2.418259 1.406730 1.405437 0.000000 31 C 3.727255 3.727687 2.459373 2.459177 1.431467 32 H 6.831087 6.161132 8.101627 7.543381 8.420598 33 H 5.753481 4.995350 6.856423 6.231709 7.069786 34 H 7.117405 6.552211 8.335943 7.857505 8.670625 35 H 6.285360 4.731530 7.230464 5.923026 7.081709 36 H 7.730854 6.403284 8.795728 7.649621 8.767198 37 H 6.553076 5.578170 7.656456 6.836954 7.787091 38 H 6.978618 5.312205 7.832336 6.385252 7.580008 39 H 8.873571 7.092106 9.763069 8.169653 9.456135 40 H 11.188951 10.285934 12.429069 11.619549 12.634059 41 H 11.280990 9.559187 12.219577 10.642786 11.935649 42 H 9.202634 8.554394 10.313729 9.737851 10.564633 43 H 2.923190 4.331261 4.262513 5.333431 5.311706 44 H 9.619472 8.169812 10.320414 8.978178 10.031292 45 H 1.084354 3.408975 2.131703 3.879117 3.393999 46 H 3.398064 1.083122 3.877359 2.147277 3.402220 47 H 2.148152 3.878638 1.084361 3.414395 2.162340 48 H 3.879363 2.149709 3.414553 1.084506 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.387915 3.254211 0.000000 34 H 10.031658 2.624901 1.777969 0.000000 35 H 8.326699 3.063758 4.292403 4.775770 0.000000 36 H 10.050922 2.499909 4.736982 4.549406 1.775353 37 H 9.101078 2.477833 4.869322 4.902247 1.773632 38 H 8.746492 4.050810 2.622607 3.475636 3.514392 39 H 10.606719 4.337687 4.556469 4.591431 3.577248 40 H 13.994194 4.506915 6.160138 4.655497 6.453017 41 H 13.083618 5.824237 6.625331 6.122670 5.582498 42 H 11.832306 4.954366 3.585743 2.555313 6.887804 43 H 6.648926 5.159691 4.729105 5.470004 5.943456 44 H 11.001663 7.017003 4.781213 5.205401 7.182467 45 H 4.589115 6.864592 5.939698 7.127977 6.753225 46 H 4.603602 5.596127 4.529692 6.059364 3.866873 47 H 2.682144 8.978481 7.733386 9.167243 8.251975 48 H 2.681940 8.070460 6.730679 8.384247 6.133115 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017790 4.842562 0.000000 39 H 3.204578 4.743195 2.432644 0.000000 40 H 4.947182 6.149295 6.084146 4.957009 0.000000 41 H 4.552912 6.318371 4.793232 2.499119 4.304668 42 H 6.468369 7.230113 4.530966 5.380197 4.748043 43 H 6.824794 5.582190 6.726563 8.406937 9.393077 44 H 7.344164 8.397210 3.696329 4.729486 7.238349 45 H 8.042982 6.771732 7.496878 9.374323 11.223586 46 H 5.570365 4.957321 4.419614 6.082313 9.537543 47 H 9.782596 8.574190 8.855736 10.817146 13.327669 48 H 7.892620 7.243705 6.476469 8.145760 11.962962 41 42 43 44 45 41 H 0.000000 42 H 6.270345 0.000000 43 H 10.538350 7.691089 0.000000 44 H 5.901128 4.174042 9.359564 0.000000 45 H 11.715530 9.234104 2.257750 10.082199 0.000000 46 H 8.546647 8.023256 4.805718 7.448590 4.302889 47 H 13.267657 11.113487 4.708626 11.232802 2.452934 48 H 10.588814 10.149996 6.355227 8.957429 4.963597 46 47 48 46 H 0.000000 47 H 4.961719 0.000000 48 H 2.478328 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690331 0.0620782 0.0589374 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2523980998 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000003 0.000002 -0.000019 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2317 1077. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2431 663. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 5 cycles NFock= 5 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 0.000002318 -0.000005916 -0.000001501 2 9 0.000000983 -0.000003088 -0.000000457 3 9 0.000000750 0.000000874 -0.000000115 4 8 -0.000001631 0.000001856 0.000001218 5 7 0.000000198 -0.000003610 0.000000469 6 7 0.000001185 -0.000002407 -0.000003822 7 7 0.000000406 0.000001728 0.000009297 8 7 -0.000002639 0.000000113 0.000006087 9 7 0.000000966 0.000003947 -0.000000816 10 6 0.000000282 0.000000723 -0.000001878 11 6 0.000001014 -0.000002322 -0.000001589 12 6 -0.000001718 -0.000002391 0.000001904 13 6 0.000000990 -0.000000111 0.000003686 14 6 -0.000000014 0.000002271 -0.000001519 15 6 -0.000002279 0.000002647 -0.000001843 16 6 0.000000649 -0.000000394 -0.000002669 17 6 -0.000000247 0.000001634 0.000000089 18 6 0.000001126 -0.000000937 -0.000001173 19 6 0.000000375 -0.000001186 -0.000000676 20 6 0.000000923 0.000002570 -0.000000309 21 6 0.000001334 -0.000000542 0.000004901 22 6 0.000000037 -0.000000922 -0.000002753 23 6 -0.000001965 0.000000119 0.000000811 24 6 -0.000000753 -0.000000114 -0.000001267 25 6 -0.000000992 -0.000001306 0.000002642 26 6 -0.000000950 -0.000001531 -0.000000885 27 6 0.000000309 0.000001113 0.000000992 28 6 0.000002281 0.000000665 -0.000002030 29 6 -0.000000510 0.000003132 -0.000002127 30 6 -0.000000313 0.000001553 0.000000097 31 6 -0.000001802 0.000002092 0.000000909 32 1 -0.000000258 -0.000001614 -0.000002673 33 1 0.000000039 -0.000001892 0.000001242 34 1 0.000000875 -0.000002405 0.000001457 35 1 0.000000294 0.000001919 -0.000003425 36 1 0.000000397 0.000001374 -0.000003160 37 1 0.000000774 0.000000621 -0.000004596 38 1 -0.000000733 0.000000816 0.000001375 39 1 -0.000000946 0.000003074 0.000000007 40 1 0.000000319 -0.000002071 -0.000000983 41 1 -0.000000181 0.000003347 0.000000569 42 1 0.000000592 -0.000003867 0.000003616 43 1 0.000000074 -0.000003931 -0.000001854 44 1 -0.000000989 0.000001128 0.000006837 45 1 0.000000520 -0.000002148 -0.000002268 46 1 -0.000000440 0.000002332 -0.000000872 47 1 -0.000000205 -0.000000759 -0.000001484 48 1 -0.000000445 0.000003816 0.000000539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009297 RMS 0.000002143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002298 RMS 0.000000595 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= -1.36D-09 DEPred=-1.41D-09 R= 9.63D-01 Trust test= 9.63D-01 RLast= 4.83D-04 DXMaxT set to 3.74D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00242 0.00312 0.00447 0.00502 Eigenvalues --- 0.00725 0.00959 0.01297 0.01404 0.01464 Eigenvalues --- 0.01649 0.01740 0.01851 0.02001 0.02017 Eigenvalues --- 0.02081 0.02086 0.02105 0.02116 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02233 0.02243 0.02399 Eigenvalues --- 0.02440 0.02466 0.02765 0.02898 0.03758 Eigenvalues --- 0.04794 0.04902 0.05179 0.05299 0.05508 Eigenvalues --- 0.05621 0.05680 0.05812 0.06102 0.06866 Eigenvalues --- 0.07887 0.08159 0.08180 0.09403 0.12624 Eigenvalues --- 0.14846 0.15348 0.15775 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16009 Eigenvalues --- 0.16019 0.16061 0.16122 0.16220 0.17187 Eigenvalues --- 0.17830 0.18834 0.19722 0.20581 0.21976 Eigenvalues --- 0.22375 0.22708 0.22919 0.23623 0.23907 Eigenvalues --- 0.24000 0.24338 0.24833 0.24947 0.25002 Eigenvalues --- 0.25061 0.25439 0.25670 0.25730 0.26071 Eigenvalues --- 0.26833 0.27305 0.28098 0.28601 0.30464 Eigenvalues --- 0.31103 0.31878 0.33052 0.34113 0.34436 Eigenvalues --- 0.34535 0.34637 0.34675 0.34832 0.35107 Eigenvalues --- 0.35317 0.35436 0.35463 0.35511 0.35535 Eigenvalues --- 0.35628 0.35647 0.35797 0.35904 0.36114 Eigenvalues --- 0.36279 0.40601 0.41067 0.41128 0.41398 Eigenvalues --- 0.41940 0.42457 0.43926 0.44593 0.45241 Eigenvalues --- 0.45719 0.46130 0.46384 0.46898 0.47069 Eigenvalues --- 0.47281 0.47976 0.48440 0.49453 0.50766 Eigenvalues --- 0.51216 0.52986 0.53589 0.54550 0.59497 Eigenvalues --- 0.62818 0.63118 1.25461 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-4.64907230D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.39754408D-04 Quartic linear search produced a step of -0.11554. Iteration 1 RMS(Cart)= 0.00017153 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 3.33814 0.00000 0.00000 -0.00000 -0.00000 3.33813 R2 3.25772 -0.00000 0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00001 -0.00001 2.54970 R5 2.67569 -0.00000 0.00000 -0.00001 -0.00000 2.67568 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00001 -0.00001 2.57537 R8 2.75624 0.00000 0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 0.00000 -0.00000 0.00001 0.00001 2.54553 R10 2.45665 0.00000 -0.00000 0.00001 0.00001 2.45666 R11 2.61749 0.00000 -0.00000 0.00000 0.00000 2.61749 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50764 R13 2.50967 0.00000 0.00000 -0.00000 -0.00000 2.50967 R14 2.56825 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20056 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97108 0.00000 -0.00000 0.00001 0.00001 2.97109 R17 2.93941 0.00000 -0.00000 0.00001 0.00001 2.93941 R18 2.91496 -0.00000 -0.00000 -0.00000 -0.00000 2.91496 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 0.00000 0.00000 -0.00000 -0.00000 2.06552 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64289 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06112 0.00000 -0.00000 0.00000 0.00000 2.06112 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62245 R30 2.63608 -0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62592 -0.00000 -0.00000 0.00000 0.00000 2.62592 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 0.00000 0.00000 2.65945 R41 2.65831 -0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 0.00000 0.00000 -0.00000 -0.00000 2.62405 R46 2.04680 0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65834 R48 2.04915 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70508 -0.00000 0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 -0.00000 -0.00000 0.00000 0.00000 1.55793 A2 1.87563 0.00000 0.00000 -0.00001 -0.00000 1.87563 A3 2.10127 0.00000 -0.00000 0.00000 0.00000 2.10127 A4 1.90666 -0.00000 -0.00000 -0.00000 -0.00000 1.90666 A5 2.27511 0.00000 0.00000 -0.00000 -0.00000 2.27511 A6 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96260 A7 1.79287 0.00000 0.00000 0.00000 0.00000 1.79287 A8 1.79307 -0.00000 0.00000 -0.00001 -0.00001 1.79306 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 0.00000 1.90410 A11 1.93049 -0.00000 0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91937 A13 1.91033 -0.00000 0.00000 -0.00001 -0.00000 1.91033 A14 1.92814 0.00000 -0.00000 0.00001 0.00000 1.92814 A15 1.94555 0.00000 0.00000 0.00001 0.00001 1.94556 A16 1.97973 -0.00000 0.00000 -0.00000 -0.00000 1.97973 A17 1.85175 -0.00000 0.00000 -0.00001 -0.00001 1.85174 A18 1.91836 -0.00000 -0.00000 0.00000 0.00000 1.91836 A19 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A20 1.86905 0.00000 -0.00000 0.00001 0.00001 1.86906 A21 1.95458 0.00000 0.00000 -0.00000 0.00000 1.95458 A22 1.88917 -0.00000 -0.00000 0.00000 0.00000 1.88917 A23 1.87310 -0.00000 -0.00000 0.00000 0.00000 1.87310 A24 1.89723 -0.00000 0.00000 -0.00001 -0.00001 1.89722 A25 1.94224 0.00000 -0.00000 0.00001 0.00001 1.94225 A26 1.90639 -0.00000 0.00000 -0.00001 -0.00000 1.90638 A27 2.14559 0.00000 -0.00000 0.00001 0.00001 2.14559 A28 2.10994 -0.00000 0.00000 -0.00000 -0.00000 2.10993 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92865 0.00000 -0.00000 0.00001 0.00001 1.92866 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91788 A33 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A34 1.89557 -0.00000 -0.00000 -0.00000 -0.00000 1.89557 A35 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 0.00000 -0.00000 0.00000 0.00000 1.97867 A37 2.10640 -0.00000 -0.00000 0.00001 0.00000 2.10640 A38 2.19749 0.00000 0.00000 -0.00001 -0.00001 2.19748 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 -0.00000 0.00000 0.00000 2.16136 A42 2.13340 -0.00000 -0.00000 0.00000 0.00000 2.13341 A43 2.05948 0.00000 -0.00000 0.00001 0.00001 2.05949 A44 2.09028 -0.00000 0.00000 -0.00001 -0.00001 2.09027 A45 1.99848 0.00000 -0.00000 0.00000 0.00000 1.99849 A46 2.07731 0.00000 -0.00000 0.00000 0.00000 2.07731 A47 2.20739 -0.00000 0.00000 -0.00001 -0.00001 2.20738 A48 2.04637 0.00000 -0.00000 0.00000 0.00000 2.04637 A49 2.11152 0.00000 -0.00000 0.00001 0.00001 2.11153 A50 2.12530 -0.00000 0.00000 -0.00001 -0.00001 2.12529 A51 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A52 2.12073 -0.00000 -0.00000 -0.00000 -0.00000 2.12073 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92918 0.00000 -0.00000 0.00000 0.00000 1.92919 A55 2.14361 -0.00000 0.00000 -0.00001 -0.00001 2.14361 A56 2.21037 0.00000 -0.00000 0.00000 0.00000 2.21037 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10400 -0.00000 0.00000 -0.00001 -0.00001 2.10399 A59 2.25212 0.00000 -0.00000 0.00001 0.00001 2.25213 A60 2.06867 0.00000 -0.00000 0.00000 0.00000 2.06867 A61 2.08420 0.00000 -0.00000 0.00000 0.00000 2.08421 A62 2.13031 -0.00000 0.00000 -0.00000 -0.00000 2.13031 A63 2.12477 0.00000 -0.00000 0.00000 0.00000 2.12478 A64 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A65 2.06936 -0.00000 -0.00000 0.00000 -0.00000 2.06936 A66 2.00297 -0.00000 -0.00000 0.00000 0.00000 2.00297 A67 2.12315 0.00000 0.00000 -0.00000 -0.00000 2.12315 A68 2.15706 -0.00000 0.00000 0.00000 0.00000 2.15706 A69 2.11126 0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10100 0.00000 -0.00000 0.00000 0.00000 2.10100 A71 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A72 2.11157 0.00000 -0.00000 0.00000 0.00000 2.11157 A73 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A74 2.09650 -0.00000 -0.00000 -0.00000 -0.00000 2.09649 A75 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A76 2.09777 -0.00000 -0.00000 0.00000 0.00000 2.09777 A77 2.09272 0.00000 -0.00000 0.00000 0.00000 2.09273 A78 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A79 2.09862 0.00000 -0.00000 0.00000 0.00000 2.09862 A80 2.09225 0.00000 -0.00000 0.00000 0.00000 2.09225 A81 2.08917 0.00000 -0.00000 0.00000 0.00000 2.08917 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09635 A83 2.09766 0.00000 -0.00000 0.00000 0.00000 2.09766 A84 3.14144 0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00667 0.00000 0.00000 0.00007 0.00007 0.00674 D2 3.11228 0.00000 0.00000 0.00001 0.00001 3.11229 D3 -0.00333 -0.00000 -0.00000 -0.00005 -0.00005 -0.00338 D4 3.13669 -0.00000 -0.00000 0.00001 0.00001 3.13669 D5 -2.79915 -0.00000 0.00001 -0.00008 -0.00007 -2.79923 D6 -0.72161 -0.00000 0.00001 -0.00008 -0.00007 -0.72168 D7 1.40267 -0.00000 0.00001 -0.00008 -0.00007 1.40260 D8 3.12279 -0.00000 -0.00001 0.00000 -0.00001 3.12279 D9 -0.00219 -0.00000 -0.00001 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D118 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D119 3.13963 -0.00000 -0.00000 0.00001 0.00001 3.13964 D120 -0.00154 0.00000 -0.00000 0.00001 0.00001 -0.00153 D121 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.001127 0.000006 NO RMS Displacement 0.000172 0.000004 NO Predicted change in Energy=-5.653090D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764136 -1.779965 2.571978 2 9 0 -3.577668 -1.138804 1.743272 3 9 0 -7.049560 -1.127815 -1.420227 4 8 0 -0.882458 0.273935 -1.280065 5 7 0 -2.121961 2.064591 0.711949 6 7 0 1.551457 -1.020817 0.240453 7 7 0 -1.799158 2.770808 -0.408028 8 7 0 -3.447296 3.818517 0.734175 9 7 0 8.667680 0.998160 -1.656495 10 6 0 -1.573600 -0.217629 -0.146268 11 6 0 -0.893228 -1.575696 0.259519 12 6 0 -1.442884 0.809700 1.014333 13 6 0 -3.058481 -0.466944 -0.481474 14 6 0 -0.817677 -2.546791 -0.933187 15 6 0 0.479780 -1.401751 0.870070 16 6 0 -3.987523 -0.910656 0.465076 17 6 0 -3.547706 -0.259665 -1.777341 18 6 0 2.665925 -0.992446 1.062467 19 6 0 -5.327042 -1.140319 0.184413 20 6 0 -4.884678 -0.476046 -2.111385 21 6 0 -3.104807 2.705848 1.373246 22 6 0 2.426159 -1.373414 2.361613 23 6 0 -5.752069 -0.912967 -1.118886 24 6 0 3.960961 -0.571670 0.497349 25 6 0 -2.625206 3.807594 -0.347999 26 6 0 5.140714 -0.578151 1.264613 27 6 0 4.032415 -0.149811 -0.842718 28 6 0 6.350637 -0.176056 0.717144 29 6 0 5.237608 0.254254 -1.401654 30 6 0 6.408265 0.244491 -0.624016 31 6 0 7.654138 0.659953 -1.193477 32 1 0 -1.532853 -2.017380 1.027963 33 1 0 -0.384392 1.023925 1.174694 34 1 0 -1.873938 0.421706 1.936105 35 1 0 -0.168595 -2.145184 -1.712309 36 1 0 -1.810684 -2.718051 -1.355594 37 1 0 -0.414620 -3.508489 -0.604773 38 1 0 -1.072510 1.231322 -1.347554 39 1 0 -2.850923 0.073430 -2.536663 40 1 0 -6.007296 -1.482461 0.954530 41 1 0 -5.250641 -0.312083 -3.118287 42 1 0 -3.526558 2.336891 2.297333 43 1 0 3.115656 -1.435953 3.190309 44 1 0 -2.626754 4.576451 -1.108153 45 1 0 5.120301 -0.902625 2.299080 46 1 0 3.127625 -0.142535 -1.438080 47 1 0 7.252169 -0.186626 1.319610 48 1 0 5.278738 0.578035 -2.435882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466442 0.000000 3 F 8.798685 4.697009 0.000000 4 O 4.665620 4.289586 6.325954 0.000000 5 N 5.154598 3.666667 6.246509 2.951429 0.000000 6 N 2.575304 5.346056 8.760526 3.148381 4.820379 7 N 6.013356 4.803774 6.617441 2.799136 1.362825 8 N 7.242699 5.060662 6.487215 4.816598 2.198468 9 N 9.384240 12.886953 15.862132 9.584954 11.097889 10 C 3.910853 2.904344 5.695398 1.415911 2.499153 11 C 2.852376 3.098163 6.397075 2.406568 3.868614 12 C 3.742133 2.980825 6.412166 2.421855 1.458538 13 C 5.065570 2.381270 4.152917 2.433459 2.951271 14 C 3.921267 4.094314 6.409920 2.842713 5.066802 15 C 1.766464 4.158666 7.874736 3.047408 4.337002 16 C 5.270010 1.361550 3.602444 3.753691 3.520421 17 C 6.310299 3.628843 3.625492 2.763252 3.692085 18 C 2.552569 6.282306 10.028597 4.436463 5.691414 19 C 6.573588 2.343150 2.354166 4.888674 4.563145 20 C 7.452731 4.123822 2.364152 4.155879 4.696665 21 C 6.043857 3.891255 6.169404 4.230023 1.347038 22 C 1.723908 6.040143 10.205484 5.188692 5.935206 23 C 7.538905 3.601524 1.349241 5.014760 5.039395 24 C 3.997968 7.661911 11.190084 5.228093 6.633088 25 C 7.157844 5.454122 6.714376 4.048786 2.101144 26 C 4.723134 8.749492 12.494530 6.593940 7.748288 27 C 4.999920 8.098074 11.140027 4.952455 6.722865 28 C 6.100977 10.027514 13.602922 7.517247 8.763871 29 C 6.319791 9.462571 12.364666 6.121306 7.868157 30 C 6.794777 10.355501 13.551024 7.320240 8.823963 31 C 8.222164 11.747914 14.813719 8.545758 10.058616 32 H 2.777860 2.337697 6.100740 3.316644 4.136351 33 H 3.336663 3.898420 7.469141 2.614650 2.077562 34 H 3.494442 2.318419 6.360271 3.368770 2.063770 35 H 4.399828 4.957380 6.961899 2.559018 5.235922 36 H 4.789105 3.901182 5.475295 3.133574 5.219703 37 H 3.803815 4.597129 7.096127 3.870611 5.975617 38 H 5.272936 4.631038 6.426192 0.978399 2.457079 39 H 6.527016 4.507273 4.507546 2.343948 3.879380 40 H 6.968282 2.577462 2.617548 5.860231 5.266523 41 H 8.409004 5.207405 2.604791 4.775301 5.487070 42 H 5.952647 3.519950 6.183525 4.903552 2.135529 43 H 2.455671 6.854399 11.166182 6.236415 6.769690 44 H 8.089841 6.457476 7.224767 4.645833 3.142774 45 H 4.452008 8.718908 12.727509 7.087150 7.985844 46 H 4.934351 7.488291 10.224784 4.034747 6.087050 47 H 6.797185 10.879866 14.592190 8.552344 9.659789 48 H 7.142860 9.942272 12.487130 6.276044 8.178571 6 7 8 9 10 6 N 0.000000 7 N 5.101330 0.000000 8 N 6.974988 2.262450 0.000000 9 N 7.636445 10.689044 12.666584 0.000000 10 C 3.249715 3.008346 4.536121 10.423182 0.000000 11 C 2.506939 4.489814 5.987161 10.084979 1.572233 12 C 3.593851 2.448670 3.626174 10.459079 1.555470 13 C 4.698881 3.474813 4.471482 11.875607 1.542528 14 C 3.052675 5.432859 7.086053 10.151938 2.572092 15 C 1.300008 4.923143 6.533880 8.898584 2.579042 16 C 5.544627 4.370861 4.767530 12.973002 2.584773 17 C 5.536453 3.757154 4.790550 12.280570 2.561106 18 C 1.385118 6.021744 7.786181 6.883046 4.476042 19 C 6.879766 5.300364 5.331580 14.276354 3.879309 20 C 6.873991 4.792068 5.348509 13.639891 3.858977 21 C 6.070589 2.209496 1.328060 12.275462 3.633213 22 C 2.321368 6.534432 8.006384 7.792697 4.860389 23 C 7.429733 5.449864 5.579674 14.555775 4.346158 24 C 2.464434 6.720925 8.614644 5.408938 5.583095 25 C 6.411268 1.326983 1.359062 11.710438 4.165212 26 C 3.758673 7.885118 9.662607 4.843255 6.870412 27 C 2.843776 6.536530 8.612799 4.844146 5.649517 28 C 4.896221 8.738946 10.580944 3.518754 7.971244 29 C 4.232024 7.538993 9.627736 3.519053 6.941990 30 C 5.092827 8.590153 10.571207 2.595955 8.009492 31 C 6.490289 9.717893 11.701889 1.164490 9.328340 32 H 3.335608 5.005969 6.148910 10.970445 2.149322 33 H 2.966697 2.749213 4.169554 9.484530 2.168089 34 H 4.085271 3.319462 3.931720 11.151896 2.198916 35 H 2.834795 5.341055 7.231936 9.378885 2.853417 36 H 4.090472 5.570062 7.054953 11.121910 2.787614 37 H 3.281521 6.433135 8.042072 10.193340 3.518980 38 H 3.805141 1.944414 4.082497 9.747877 1.947726 39 H 5.318900 3.593486 5.007965 11.589134 2.725850 40 H 7.606430 6.136390 5.890886 15.110455 4.740172 41 H 7.619185 5.363064 5.929197 14.056074 4.728895 42 H 6.425823 3.239007 2.155217 12.888925 4.038664 43 H 3.364626 7.402720 8.758675 7.761532 5.882702 44 H 7.113761 2.106048 2.154513 11.860400 5.001756 45 H 4.121718 8.288634 9.906656 5.643000 7.159417 46 H 2.464377 5.815649 7.977356 5.660485 4.876057 47 H 5.861618 9.677689 11.439512 3.502083 8.946728 48 H 4.859188 7.682256 9.833293 3.502696 7.268421 11 12 13 14 15 11 C 0.000000 12 C 2.561636 0.000000 13 C 2.542975 2.545076 0.000000 14 C 1.539896 3.930617 3.090471 0.000000 15 C 1.512674 2.933933 3.901260 2.499249 0.000000 16 C 3.171623 3.120336 1.398555 3.831449 4.512426 17 C 3.595412 3.656127 1.400563 3.660137 4.953160 18 C 3.694926 4.486910 5.952204 4.305126 2.232437 19 C 4.455771 4.424706 2.458294 4.854026 5.853004 20 C 4.770963 4.823816 2.447792 4.713453 6.206724 21 C 4.946018 2.546799 3.675424 6.175825 5.474927 22 C 3.934215 4.642267 6.243886 4.770219 2.452324 23 C 5.093873 5.107571 2.803684 5.201162 6.559787 24 C 4.962639 5.601517 7.088133 5.364971 3.598135 25 C 5.687587 3.498743 4.298513 6.632332 6.185621 26 C 6.197884 6.732944 8.383793 6.648931 4.749556 27 C 5.245001 5.860734 7.107171 5.410831 4.137899 28 C 7.392022 7.861234 9.489615 7.728434 5.999389 29 C 6.610247 7.125622 8.378064 6.688183 5.526301 30 C 7.576643 8.040161 9.494511 7.752489 6.331614 31 C 8.953591 9.362300 10.795233 9.062152 7.744692 32 H 1.093028 2.828543 2.647602 2.153570 2.110598 33 H 2.802586 1.091793 3.480852 4.169042 2.592970 34 H 2.786099 1.089041 2.835054 4.261513 3.162501 35 H 2.176583 4.217787 3.561304 1.090700 2.764374 36 H 2.180663 4.265777 2.718192 1.092621 3.454338 37 H 2.170658 4.724996 4.031898 1.093240 2.722767 38 H 3.239472 2.427643 2.752868 3.809301 3.776312 39 H 3.790886 3.890275 2.135154 3.683855 4.987542 40 H 5.161921 5.107978 3.433496 5.623915 6.488129 41 H 5.656265 5.730267 3.432540 5.423998 7.066265 42 H 5.137651 2.884459 3.975218 6.451717 5.662621 43 H 4.967918 5.527939 7.248513 5.805884 3.511769 44 H 6.536403 4.482735 5.100485 7.351460 7.021597 45 H 6.385560 6.903479 8.649496 6.957759 4.881151 46 H 4.593806 5.273579 6.268034 4.647663 3.731523 47 H 8.330714 8.757271 10.470529 8.704475 6.895205 48 H 7.070849 7.558958 8.626755 7.013480 6.154580 16 17 18 19 20 16 C 0.000000 17 C 2.376060 0.000000 18 C 6.680714 6.871004 0.000000 19 C 1.387742 2.791069 8.042411 0.000000 20 C 2.762593 1.394955 8.206803 2.430563 0.000000 21 C 3.831848 4.349325 6.861145 4.598331 5.043316 22 C 6.704201 7.352445 1.374920 8.056467 8.617501 23 C 2.371194 2.391564 8.696393 1.389578 1.388640 24 C 7.955774 7.851856 1.474289 9.310654 9.222796 25 C 4.977839 4.408699 7.281887 5.662616 5.154058 26 C 9.169216 9.211057 2.517356 10.538348 10.579049 27 C 8.161410 7.638313 2.491397 9.467605 9.012796 28 C 10.367291 10.208165 3.789834 11.729526 11.589774 29 C 9.483920 8.808349 3.773554 10.773684 10.173384 30 C 10.516315 10.035223 4.287114 11.844352 11.413238 31 C 11.863637 11.254684 5.718564 13.177655 12.623588 32 H 2.750833 3.875426 4.322201 3.984555 4.844167 33 H 4.150748 4.513167 3.658249 5.485836 5.770685 34 H 2.899372 4.129825 4.834607 4.175197 5.123738 35 H 4.566100 3.870116 4.130702 5.587207 5.018638 36 H 3.364542 3.039536 5.372594 4.150377 3.879078 37 H 4.545212 4.663261 4.312763 5.510257 5.607764 38 H 4.046109 2.921362 4.972850 5.106138 4.246312 39 H 3.357189 1.083065 6.672739 3.874095 2.149173 40 H 2.155461 3.874007 8.687724 1.082999 3.416574 41 H 3.846329 2.168149 8.978509 3.405825 1.083820 42 H 3.757156 4.831720 7.138363 4.449400 5.403137 43 H 7.626138 8.394141 2.219610 8.966714 9.645451 44 H 5.868142 4.968299 7.983524 6.453197 5.624271 45 H 9.290645 9.600258 2.749771 10.661861 10.942293 46 H 7.405224 6.684974 2.681091 8.666571 8.047458 47 H 11.295358 11.235379 4.663593 12.666284 12.615805 48 H 9.823204 8.890531 4.640220 11.058990 10.223082 21 22 23 24 25 21 C 0.000000 22 C 6.943259 0.000000 23 C 5.129770 8.899961 0.000000 24 C 7.838010 2.544384 9.852494 0.000000 25 C 2.099177 7.726651 5.714476 7.954255 0.000000 26 C 8.876095 3.033918 11.155532 1.407321 9.063377 27 C 8.000327 3.787479 9.818086 1.406716 7.760782 28 C 9.906627 4.420347 12.263341 2.432153 9.877740 29 C 9.127227 4.971492 11.055106 2.432734 8.692541 30 C 10.027257 5.233428 12.225315 2.812984 9.714705 31 C 11.248496 6.641160 13.498371 4.244449 10.783664 32 H 4.989904 4.226948 4.861118 5.705578 6.084146 33 H 3.204519 3.880105 6.150123 4.678335 3.884412 34 H 2.655025 4.679140 5.114120 6.091211 4.152803 35 H 6.455579 4.891341 5.748538 4.940827 6.582693 36 H 6.208060 5.794525 4.341529 6.430571 6.653025 37 H 7.054619 4.629040 5.957299 5.383799 7.647072 38 H 3.702325 5.725666 5.152527 5.655995 3.169725 39 H 4.720325 7.343981 3.376347 7.484861 4.334188 40 H 5.112896 8.550728 2.165299 10.020215 6.412472 41 H 5.821201 9.491522 2.147114 9.899183 5.615973 42 H 1.080712 7.014652 5.213927 8.231805 3.158034 43 H 7.690929 1.079840 9.873156 2.951874 8.542360 44 H 3.144047 8.542371 6.316758 8.513447 1.081193 45 H 9.029433 2.735682 11.396975 2.167910 9.443838 46 H 7.406757 4.055216 8.918768 2.150463 7.063064 47 H 10.753429 5.077854 13.250812 3.414150 10.784120 48 H 9.450972 5.912809 11.208758 3.414996 8.789860 26 27 28 29 30 26 C 0.000000 27 C 2.419224 0.000000 28 C 1.387558 2.794281 0.000000 29 C 2.794865 1.388585 2.431729 0.000000 30 C 2.418749 2.418257 1.406731 1.405437 0.000000 31 C 3.727252 3.727684 2.459369 2.459176 1.431465 32 H 6.831096 6.161126 8.101635 7.543375 8.420597 33 H 5.753393 4.995578 6.856378 6.231922 7.069871 34 H 7.117299 6.552366 8.335875 7.857656 8.670669 35 H 6.285413 4.731405 7.230497 5.922909 7.081668 36 H 7.730886 6.403179 8.795746 7.649519 8.767154 37 H 6.553108 5.577944 7.656453 6.836735 7.786976 38 H 6.978665 5.312499 7.832419 6.385544 7.580194 39 H 8.873585 7.092223 9.763104 8.169778 9.456217 40 H 11.188926 10.286003 12.429061 11.619624 12.634094 41 H 11.280996 9.559272 12.219602 10.642882 11.935713 42 H 9.202477 8.554630 10.313626 9.738095 10.564712 43 H 2.923181 4.331272 4.262510 5.333443 5.311709 44 H 9.619433 8.170223 10.320444 8.978626 10.031542 45 H 1.084353 3.408976 2.131701 3.879119 3.393997 46 H 3.398063 1.083122 3.877359 2.147276 3.402218 47 H 2.148152 3.878638 1.084360 3.414397 2.162341 48 H 3.879366 2.149709 3.414555 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823630 0.000000 33 H 8.388008 3.254232 0.000000 34 H 10.031713 2.624919 1.777965 0.000000 35 H 8.326652 3.063760 4.292390 4.775777 0.000000 36 H 10.050873 2.499895 4.736988 4.549435 1.775353 37 H 9.100953 2.477838 4.869312 4.902255 1.773631 38 H 8.746690 4.050810 2.622643 3.475655 3.514385 39 H 10.606812 4.337667 4.556466 4.591454 3.577246 40 H 13.994237 4.506903 6.160154 4.655534 6.453035 41 H 13.083695 5.824206 6.625329 6.122700 5.582492 42 H 11.832407 4.954375 3.585722 2.555304 6.887826 43 H 6.648926 5.159693 4.729063 5.469915 5.943482 44 H 11.001953 7.016995 4.781215 5.205396 7.182474 45 H 4.589110 6.864611 5.939486 7.127761 6.753342 46 H 4.603600 5.596112 4.530064 6.059630 3.866636 47 H 2.682141 8.978492 7.733272 9.167112 8.252043 48 H 2.681941 8.070450 6.730982 8.384478 6.132937 36 37 38 39 40 36 H 0.000000 37 H 1.771305 0.000000 38 H 4.017774 4.842556 0.000000 39 H 3.204588 4.743197 2.432580 0.000000 40 H 4.947212 6.149329 6.084105 4.957007 0.000000 41 H 4.552919 6.318375 4.793159 2.499111 4.304666 42 H 6.468426 7.230135 4.530986 5.380265 4.748119 43 H 6.824796 5.582195 6.726611 8.406932 9.393036 44 H 7.344179 8.397214 3.696333 4.729492 7.238312 45 H 8.043070 6.771871 7.496838 9.374300 11.223522 46 H 5.570187 4.956970 4.420047 6.082480 9.537651 47 H 9.782644 8.574245 8.855767 10.817159 13.327636 48 H 7.892471 7.243408 6.476850 8.145930 11.963073 41 42 43 44 45 41 H 0.000000 42 H 6.270444 0.000000 43 H 10.538330 7.690954 0.000000 44 H 5.901118 4.174040 9.359543 0.000000 45 H 11.715505 9.233778 2.257727 10.081983 0.000000 46 H 8.546765 8.023654 4.805732 7.449199 4.302889 47 H 13.267664 11.113282 4.708617 11.232722 2.452932 48 H 10.588947 10.150376 6.355241 8.958069 4.963599 46 47 48 46 H 0.000000 47 H 4.961719 0.000000 48 H 2.478329 4.310783 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690347 0.0620771 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2479922119 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000002 -0.000010 0.000005 Rot= 1.000000 -0.000003 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2313 1798. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2353 1745. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 5 cycles NFock= 5 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000224 -0.000000651 -0.000000536 2 9 0.000000896 -0.000002833 -0.000000747 3 9 -0.000001213 0.000000659 -0.000000684 4 8 -0.000000527 0.000002136 0.000001098 5 7 0.000000850 -0.000000069 0.000005751 6 7 -0.000001429 0.000002512 -0.000000263 7 7 -0.000002999 0.000000089 0.000004272 8 7 -0.000000058 -0.000001004 0.000005727 9 7 -0.000001351 0.000003201 0.000000220 10 6 -0.000001015 -0.000001183 -0.000000379 11 6 0.000000570 0.000000136 -0.000001826 12 6 0.000000052 -0.000002585 0.000000756 13 6 0.000000217 0.000000070 0.000001672 14 6 -0.000000166 0.000002047 -0.000002168 15 6 0.000001907 -0.000004236 -0.000004913 16 6 0.000002118 -0.000000541 -0.000001031 17 6 -0.000000202 0.000001926 0.000000263 18 6 0.000002216 -0.000000887 -0.000001324 19 6 -0.000002341 -0.000001163 -0.000002572 20 6 -0.000000322 0.000002225 -0.000000166 21 6 -0.000000534 -0.000004853 0.000003001 22 6 -0.000000006 -0.000004753 -0.000003114 23 6 0.000001628 0.000000399 0.000002277 24 6 -0.000000789 -0.000000006 -0.000001790 25 6 0.000001000 0.000000911 0.000003542 26 6 -0.000000068 -0.000000804 -0.000002056 27 6 -0.000000122 0.000001297 0.000001122 28 6 -0.000000060 0.000000429 -0.000002587 29 6 -0.000000039 0.000002588 -0.000000411 30 6 -0.000000355 0.000001425 0.000000252 31 6 0.000001443 0.000003190 -0.000000752 32 1 0.000000103 -0.000001875 -0.000001889 33 1 0.000000235 -0.000001609 0.000001303 34 1 0.000000040 -0.000003124 0.000001517 35 1 0.000000012 0.000002069 -0.000002786 36 1 -0.000000100 0.000001430 -0.000003497 37 1 0.000000647 0.000000513 -0.000004583 38 1 0.000000444 0.000001683 0.000001948 39 1 -0.000000757 0.000002776 0.000000399 40 1 0.000000842 -0.000002117 -0.000000599 41 1 -0.000000232 0.000003338 0.000000712 42 1 0.000000048 -0.000003622 0.000004066 43 1 0.000000775 -0.000003711 -0.000002251 44 1 -0.000001167 0.000001519 0.000006702 45 1 0.000000318 -0.000002523 -0.000001593 46 1 -0.000000536 0.000002380 -0.000000985 47 1 0.000000237 -0.000000711 -0.000001269 48 1 -0.000000435 0.000003916 0.000000173 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006702 RMS 0.000002048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001669 RMS 0.000000500 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -6.87D-11 DEPred=-5.65D-10 R= 1.21D-01 Trust test= 1.21D-01 RLast= 5.32D-04 DXMaxT set to 3.74D-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 --- 0.00054 0.00241 0.00280 0.00402 0.00522 Eigenvalues --- 0.00724 0.00959 0.01376 0.01411 0.01468 Eigenvalues --- 0.01668 0.01740 0.01852 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02110 0.02116 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02233 0.02244 0.02399 Eigenvalues --- 0.02443 0.02487 0.02902 0.03671 0.03796 Eigenvalues --- 0.04770 0.04885 0.05292 0.05495 0.05507 Eigenvalues --- 0.05621 0.05677 0.05805 0.06110 0.06923 Eigenvalues --- 0.07935 0.08188 0.08275 0.09404 0.12555 Eigenvalues --- 0.14790 0.15361 0.15625 0.15997 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16029 0.16057 0.16126 0.16196 0.17217 Eigenvalues --- 0.17838 0.18950 0.19624 0.20524 0.21965 Eigenvalues --- 0.22343 0.22695 0.22837 0.23660 0.23959 Eigenvalues --- 0.24099 0.24331 0.24805 0.24971 0.25003 Eigenvalues --- 0.25079 0.25478 0.25635 0.25738 0.26043 Eigenvalues --- 0.26821 0.27346 0.28460 0.28798 0.30291 Eigenvalues --- 0.31131 0.31716 0.33291 0.34155 0.34438 Eigenvalues --- 0.34537 0.34655 0.34674 0.34817 0.35105 Eigenvalues --- 0.35352 0.35437 0.35454 0.35529 0.35545 Eigenvalues --- 0.35634 0.35657 0.35772 0.35901 0.36094 Eigenvalues --- 0.36475 0.40649 0.41078 0.41133 0.41283 Eigenvalues --- 0.41944 0.42509 0.43957 0.44562 0.45246 Eigenvalues --- 0.45675 0.46148 0.46417 0.46983 0.47101 Eigenvalues --- 0.47559 0.48006 0.48441 0.49945 0.50400 Eigenvalues --- 0.51218 0.52883 0.53691 0.54665 0.59898 Eigenvalues --- 0.62933 0.63405 1.25558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.74205073D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49308 0.50692 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009037 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33813 0.00000 0.00000 0.00001 0.00001 3.33814 R2 3.25771 -0.00000 0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 -0.00000 0.00000 2.67569 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 -0.00000 0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 -0.00000 -0.00000 2.45665 R11 2.61749 0.00000 -0.00000 0.00000 0.00000 2.61750 R12 2.50764 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 -0.00000 2.20057 R16 2.97109 -0.00000 -0.00000 0.00000 -0.00000 2.97109 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91496 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06552 0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64289 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06112 0.00000 -0.00000 0.00000 0.00000 2.06112 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62245 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 -0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 -0.00000 -0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R45 2.62405 0.00000 0.00000 0.00000 0.00000 2.62405 R46 2.04680 0.00000 0.00000 0.00000 0.00000 2.04680 R47 2.65834 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65589 -0.00000 -0.00000 0.00000 0.00000 2.65589 R50 2.04942 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Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000573 0.000006 NO RMS Displacement 0.000090 0.000004 NO Predicted change in Energy=-3.074500D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764132 -1.779998 2.571983 2 9 0 -3.577646 -1.138781 1.743297 3 9 0 -7.049581 -1.127787 -1.420159 4 8 0 -0.882457 0.273884 -1.280087 5 7 0 -2.121909 2.064591 0.711903 6 7 0 1.551445 -1.020815 0.240463 7 7 0 -1.799064 2.770795 -0.408071 8 7 0 -3.447263 3.818504 0.734039 9 7 0 8.667641 0.998274 -1.656464 10 6 0 -1.573594 -0.217653 -0.146276 11 6 0 -0.893237 -1.575720 0.259530 12 6 0 -1.442856 0.809692 1.014308 13 6 0 -3.058481 -0.466952 -0.481462 14 6 0 -0.817703 -2.546832 -0.933162 15 6 0 0.479776 -1.401780 0.870071 16 6 0 -3.987515 -0.910643 0.465103 17 6 0 -3.547720 -0.259681 -1.777325 18 6 0 2.665918 -0.992463 1.062473 19 6 0 -5.327043 -1.140294 0.184461 20 6 0 -4.884699 -0.476049 -2.111349 21 6 0 -3.104800 2.705841 1.373136 22 6 0 2.426157 -1.373462 2.361610 23 6 0 -5.752082 -0.912951 -1.118833 24 6 0 3.960946 -0.571665 0.497360 25 6 0 -2.625120 3.807578 -0.348094 26 6 0 5.140725 -0.578274 1.264582 27 6 0 4.032370 -0.149655 -0.842660 28 6 0 6.350642 -0.176149 0.717120 29 6 0 5.237557 0.254439 -1.401590 30 6 0 6.408240 0.244553 -0.623992 31 6 0 7.654107 0.660044 -1.193446 32 1 0 -1.532862 -2.017386 1.027985 33 1 0 -0.384361 1.023902 1.174661 34 1 0 -1.873914 0.421720 1.936088 35 1 0 -0.168623 -2.145241 -1.712294 36 1 0 -1.810714 -2.718089 -1.355562 37 1 0 -0.414651 -3.508530 -0.604739 38 1 0 -1.072447 1.231284 -1.347563 39 1 0 -2.850943 0.073397 -2.536660 40 1 0 -6.007287 -1.482420 0.954593 41 1 0 -5.250672 -0.312093 -3.118248 42 1 0 -3.526594 2.336893 2.297207 43 1 0 3.115658 -1.436003 3.190304 44 1 0 -2.626636 4.576429 -1.108255 45 1 0 5.120337 -0.902879 2.299009 46 1 0 3.127562 -0.142282 -1.437994 47 1 0 7.252193 -0.186820 1.319556 48 1 0 5.278663 0.578338 -2.435781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466421 0.000000 3 F 8.798675 4.697011 0.000000 4 O 4.665632 4.289583 6.325956 0.000000 5 N 5.154609 3.666679 6.246512 2.951423 0.000000 6 N 2.575306 5.346027 8.760522 3.148364 4.820323 7 N 6.013353 4.803803 6.617491 2.799133 1.362826 8 N 7.242728 5.060660 6.487146 4.816561 2.198469 9 N 9.384242 12.886909 15.862125 9.584924 11.097773 10 C 3.910859 2.904340 5.695398 1.415912 2.499151 11 C 2.852374 3.098150 6.397075 2.406568 3.868609 12 C 3.742144 2.980822 6.412161 2.421855 1.458538 13 C 5.065568 2.381268 4.152919 2.433459 2.951271 14 C 3.921259 4.094305 6.409926 2.842708 5.066795 15 C 1.766468 4.158650 7.874734 3.047410 4.336993 16 C 5.269997 1.361550 3.602445 3.753689 3.520428 17 C 6.310302 3.628842 3.625493 2.763253 3.692077 18 C 2.552571 6.282279 10.028594 4.436461 5.691377 19 C 6.573575 2.343152 2.354167 4.888675 4.563153 20 C 7.452729 4.123820 2.364153 4.155880 4.696659 21 C 6.043892 3.891236 6.169319 4.229990 1.347036 22 C 1.723907 6.040120 10.205477 5.188703 5.935205 23 C 7.538895 3.601522 1.349242 5.014761 5.039395 24 C 3.997968 7.661877 11.190079 5.228080 6.633024 25 C 7.157854 5.454144 6.714388 4.048762 2.101146 26 C 4.723135 8.749476 12.494533 6.593954 7.748293 27 C 4.999918 8.098018 11.140012 4.952398 6.722701 28 C 6.100978 10.027492 13.602924 7.517252 8.763850 29 C 6.319790 9.462515 12.364653 6.121251 7.867989 30 C 6.794778 10.355462 13.551019 7.320217 8.823865 31 C 8.222166 11.747873 14.813715 8.545733 10.058508 32 H 2.777853 2.337683 6.100736 3.316646 4.136353 33 H 3.336675 3.898412 7.469138 2.614654 2.077559 34 H 3.494454 2.318412 6.360259 3.368771 2.063773 35 H 4.399825 4.957370 6.961906 2.559009 5.235909 36 H 4.789098 3.901178 5.475304 3.133570 5.219701 37 H 3.803802 4.597121 7.096135 3.870606 5.975613 38 H 5.272919 4.631053 6.426244 0.978399 2.457066 39 H 6.527026 4.507273 4.507547 2.343951 3.879369 40 H 6.968258 2.577459 2.617555 5.860229 5.266531 41 H 8.409004 5.207404 2.604791 4.775302 5.487061 42 H 5.952699 3.519905 6.183386 4.903519 2.135528 43 H 2.455672 6.854377 11.166174 6.236427 6.769693 44 H 8.089847 6.457507 7.224805 4.645814 3.142778 45 H 4.452008 8.718909 12.727517 7.087188 7.985920 46 H 4.934351 7.488220 10.224762 4.034647 6.086812 47 H 6.797185 10.879853 14.592196 8.552363 9.659808 48 H 7.142858 9.942203 12.487111 6.275963 8.178345 6 7 8 9 10 6 N 0.000000 7 N 5.101256 0.000000 8 N 6.974934 2.262448 0.000000 9 N 7.636445 10.688883 12.666455 0.000000 10 C 3.249693 3.008354 4.536095 10.423149 0.000000 11 C 2.506941 4.489811 5.987141 10.084982 1.572231 12 C 3.593804 2.448667 3.626176 10.459002 1.555469 13 C 4.698868 3.474842 4.471435 11.875582 1.542527 14 C 3.052701 5.432858 7.086018 10.151979 2.572088 15 C 1.300006 4.923123 6.533873 8.898582 2.579040 16 C 5.544608 4.370896 4.767497 12.972971 2.584770 17 C 5.536450 3.757185 4.790474 12.280558 2.561106 18 C 1.385119 6.021683 7.786158 6.883046 4.476033 19 C 6.879753 5.300410 5.331537 14.276331 3.879308 20 C 6.873990 4.792107 5.348424 13.639884 3.858976 21 C 6.070547 2.209495 1.328061 12.275367 3.633184 22 C 2.321367 6.534409 8.006408 7.792699 4.860391 23 C 7.429726 5.449910 5.579605 14.555762 4.346156 24 C 2.464433 6.720830 8.614590 5.408940 5.583075 25 C 6.411198 1.326983 1.359063 11.710271 4.165203 26 C 3.758669 7.885094 9.662643 4.843258 6.870418 27 C 2.843777 6.536323 8.612617 4.844146 5.649461 28 C 4.896218 8.738892 10.580949 3.518758 7.971241 29 C 4.232025 7.538777 9.627542 3.519051 6.941935 30 C 5.092827 8.590015 10.571107 2.595956 8.009464 31 C 6.490290 9.717742 11.701772 1.164489 9.328310 32 H 3.335610 5.005976 6.148898 10.970448 2.149322 33 H 2.966638 2.749192 4.169570 9.484443 2.168089 34 H 4.085233 3.319464 3.931729 11.151826 2.198915 35 H 2.834825 5.341044 7.231894 9.378931 2.853411 36 H 4.090495 5.570074 7.054911 11.121952 2.787612 37 H 3.281559 6.433132 8.042045 10.193401 3.518978 38 H 3.805073 1.944405 4.082466 9.747770 1.947731 39 H 5.318903 3.593507 5.007884 11.589129 2.725851 40 H 7.606411 6.136435 5.890855 15.110425 4.740167 41 H 7.619188 5.363101 5.929101 14.056077 4.728894 42 H 6.425798 3.239006 2.155217 12.888863 4.038629 43 H 3.364625 7.402698 8.758711 7.761532 5.882705 44 H 7.113687 2.106050 2.154512 11.860203 5.001752 45 H 4.121712 8.288683 9.906783 5.643005 7.159446 46 H 2.464382 5.815358 7.977084 5.660483 4.875969 47 H 5.861614 9.677677 11.439572 3.502090 8.946739 48 H 4.859190 7.681971 9.833016 3.502692 7.268346 11 12 13 14 15 11 C 0.000000 12 C 2.561632 0.000000 13 C 2.542973 2.545072 0.000000 14 C 1.539896 3.930611 3.090472 0.000000 15 C 1.512673 2.933926 3.901257 2.499249 0.000000 16 C 3.171615 3.120331 1.398553 3.831445 4.512417 17 C 3.595416 3.656122 1.400564 3.660146 4.953163 18 C 3.694928 4.486882 5.952196 4.305141 2.232437 19 C 4.455767 4.424703 2.458295 4.854027 5.852997 20 C 4.770965 4.823809 2.447792 4.713462 6.206725 21 C 4.945998 2.546802 3.675364 6.175792 5.474926 22 C 3.934213 4.642268 6.243883 4.770215 2.452324 23 C 5.093871 5.107564 2.803684 5.201167 6.559783 24 C 4.962639 5.601470 7.088118 5.364994 3.598132 25 C 5.687575 3.498744 4.298511 6.632313 6.185605 26 C 6.197881 6.732951 8.383796 6.648922 4.749552 27 C 5.245006 5.860612 7.107131 5.410902 4.137897 28 C 7.392020 7.861222 9.489613 7.728436 5.999386 29 C 6.610253 7.125503 8.378024 6.688252 5.526300 30 C 7.576646 8.040094 9.494491 7.752526 6.331613 31 C 8.953595 9.362228 10.795211 9.062194 7.744691 32 H 1.093029 2.828543 2.647599 2.153570 2.110597 33 H 2.802580 1.091793 3.480849 4.169034 2.592960 34 H 2.786097 1.089042 2.835045 4.261511 3.162498 35 H 2.176583 4.217779 3.561303 1.090700 2.764375 36 H 2.180664 4.265775 2.718196 1.092622 3.454339 37 H 2.170659 4.724992 4.031901 1.093241 2.722767 38 H 3.239465 2.427628 2.752902 3.809302 3.776284 39 H 3.790894 3.890271 2.135156 3.683866 4.987550 40 H 5.161911 5.107971 3.433495 5.623911 6.488115 41 H 5.656269 5.730260 3.432539 5.424009 7.066268 42 H 5.137630 2.884465 3.975133 6.451678 5.662631 43 H 4.967916 5.527943 7.248511 5.805879 3.511769 44 H 6.536394 4.482736 5.100496 7.351445 7.021577 45 H 6.385551 6.903540 8.649515 6.957717 4.881144 46 H 4.593817 5.273401 6.267973 4.647776 3.731523 47 H 8.330710 8.757288 10.470537 8.704459 6.895201 48 H 7.070856 7.558799 8.626700 7.013574 6.154579 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680698 6.871006 0.000000 19 C 1.387744 2.791070 8.042399 0.000000 20 C 2.762592 1.394954 8.206805 2.430562 0.000000 21 C 3.831796 4.349243 6.861134 4.598267 5.043223 22 C 6.704188 7.352449 1.374919 8.056454 8.617502 23 C 2.371193 2.391565 8.696387 1.389576 1.388641 24 C 7.955752 7.851853 1.474287 9.310638 9.222795 25 C 4.977852 4.408683 7.281838 5.662635 5.154048 26 C 9.169210 9.211069 2.517354 10.538344 10.579059 27 C 8.161367 7.638290 2.491396 9.467574 9.012781 28 C 10.367279 10.208173 3.789832 11.729519 11.589782 29 C 9.483877 8.808326 3.773553 10.773653 10.173369 30 C 10.516289 10.035217 4.287114 11.844334 11.413236 31 C 11.863608 11.254676 5.718564 13.177636 12.623585 32 H 2.750825 3.875428 4.322200 3.984548 4.844166 33 H 4.150742 4.513165 3.658212 5.485831 5.770681 34 H 2.899361 4.129815 4.834582 4.175186 5.123725 35 H 4.566096 3.870125 4.130721 5.587208 5.018647 36 H 3.364543 3.039546 5.372608 4.150382 3.879090 37 H 4.545210 4.663271 4.312783 5.510260 5.607775 38 H 4.046138 2.921413 4.972795 5.106179 4.246365 39 H 3.357188 1.083065 6.672749 3.874096 2.149173 40 H 2.155460 3.874008 8.687703 1.082999 3.416575 41 H 3.846327 2.168148 8.978515 3.405824 1.083819 42 H 3.757066 4.831611 7.138374 4.449285 5.403004 43 H 7.626125 8.394146 2.219607 8.966701 9.645452 44 H 5.868169 4.968301 7.983467 6.453235 5.624285 45 H 9.290653 9.600282 2.749767 10.661867 10.942311 46 H 7.405165 6.684932 2.681093 8.666529 8.047430 47 H 11.295355 11.235395 4.663590 12.666283 12.615820 48 H 9.823148 8.890493 4.640219 11.058949 10.223057 21 22 23 24 25 21 C 0.000000 22 C 6.943291 0.000000 23 C 5.129685 8.899953 0.000000 24 C 7.837972 2.544383 9.852486 0.000000 25 C 2.099179 7.726647 5.714483 7.954170 0.000000 26 C 8.876141 3.033920 11.155533 1.407321 9.063375 27 C 8.000176 3.787476 9.818065 1.406715 7.760570 28 C 9.906645 4.420349 12.263340 2.432154 9.877705 29 C 9.127070 4.971489 11.055086 2.432733 8.692315 30 C 10.027183 5.233428 12.225306 2.812985 9.714569 31 C 11.248409 6.641162 13.498362 4.244451 10.783510 32 H 4.989889 4.226942 4.861113 5.705577 6.084145 33 H 3.204544 3.880105 6.150118 4.678276 3.884409 34 H 2.655035 4.679141 5.114106 6.091169 4.152810 35 H 6.455542 4.891342 5.748543 4.940856 6.582664 36 H 6.208017 5.794521 4.341537 6.430593 6.653012 37 H 7.054594 4.629032 5.957305 5.383832 7.647056 38 H 3.702295 5.725635 5.152577 5.655918 3.169703 39 H 4.720245 7.343994 3.376347 7.484866 4.334157 40 H 5.112841 8.550705 2.165300 10.020190 6.412498 41 H 5.821102 9.491526 2.147115 9.899187 5.615956 42 H 1.080713 7.014709 5.213791 8.231794 3.158036 43 H 7.690973 1.079840 9.873148 2.951871 8.542361 44 H 3.144049 8.542359 6.316789 8.513349 1.081193 45 H 9.029562 2.735685 11.396984 2.167909 9.443922 46 H 7.406524 4.055214 8.918736 2.150463 7.062762 47 H 10.753496 5.077856 13.250818 3.414149 10.784135 48 H 9.450745 5.912806 11.208729 3.414996 8.789550 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794280 0.000000 29 C 2.794863 1.388586 2.431727 0.000000 30 C 2.418749 2.418258 1.406730 1.405437 0.000000 31 C 3.727254 3.727685 2.459371 2.459177 1.431466 32 H 6.831090 6.161132 8.101631 7.543382 8.420600 33 H 5.753401 4.995431 6.856364 6.231782 7.069792 34 H 7.117307 6.552259 8.335865 7.857550 8.670609 35 H 6.285408 4.731487 7.230504 5.922988 7.081712 36 H 7.730878 6.403246 8.795749 7.649587 8.767191 37 H 6.553088 5.578050 7.656452 6.836839 7.787030 38 H 6.978632 5.312351 7.832370 6.385397 7.580096 39 H 8.873605 7.092206 9.763120 8.169761 9.456218 40 H 11.188912 10.285966 12.429044 11.619587 12.634068 41 H 11.281010 9.559265 12.219616 10.642877 11.935719 42 H 9.202551 8.554509 10.313673 9.737970 10.564668 43 H 2.923184 4.331265 4.262510 5.333436 5.311706 44 H 9.619419 8.169992 10.320393 8.978373 10.031383 45 H 1.084353 3.408974 2.131703 3.879118 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414396 2.162340 48 H 3.879364 2.149709 3.414553 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823634 0.000000 33 H 8.387925 3.254229 0.000000 34 H 10.031648 2.624920 1.777966 0.000000 35 H 8.326700 3.063760 4.292380 4.775772 0.000000 36 H 10.050915 2.499896 4.736984 4.549434 1.775353 37 H 9.101013 2.477840 4.869304 4.902255 1.773630 38 H 8.746588 4.050810 2.622610 3.475645 3.514377 39 H 10.606811 4.337672 4.556467 4.591447 3.577258 40 H 13.994210 4.506889 6.160145 4.655519 6.453032 41 H 13.083701 5.824206 6.625325 6.122686 5.582505 42 H 11.832352 4.954356 3.585762 2.555318 6.887787 43 H 6.648925 5.159687 4.729068 5.469919 5.943483 44 H 11.001773 7.016998 4.781208 5.205404 7.182447 45 H 4.589113 6.864597 5.939557 7.127820 6.753304 46 H 4.603601 5.596125 4.529851 6.059478 3.866771 47 H 2.682143 8.978485 7.733292 9.167129 8.252032 48 H 2.681941 8.070460 6.730799 8.384337 6.133045 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017792 4.842553 0.000000 39 H 3.204600 4.743209 2.432633 0.000000 40 H 4.947213 6.149326 6.084140 4.957008 0.000000 41 H 4.552932 6.318388 4.793214 2.499109 4.304668 42 H 6.468370 7.230107 4.530956 5.380167 4.748010 43 H 6.824792 5.582186 6.726580 8.406945 9.393012 44 H 7.344174 8.397200 3.696319 4.729477 7.238356 45 H 8.043031 6.771799 7.496846 9.374332 11.223517 46 H 5.570291 4.957137 4.419834 6.082442 9.537604 47 H 9.782631 8.574215 8.855742 10.817184 13.327625 48 H 7.892564 7.243551 6.476661 8.145896 11.963027 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538334 7.691026 0.000000 44 H 5.901126 4.174041 9.359535 0.000000 45 H 11.715525 9.233935 2.257735 10.082056 0.000000 46 H 8.546747 8.023455 4.805725 7.448876 4.302888 47 H 13.267684 11.113379 4.708618 11.232723 2.452933 48 H 10.588934 10.150184 6.355234 8.957723 4.963598 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478328 4.310782 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690359 0.0620777 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2519223874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000001 0.000004 0.000001 Rot= 1.000000 0.000002 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1519. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2144 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1519. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2269 2190. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 5 cycles NFock= 5 Conv=0.32D-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 0.000000786 -0.000003130 -0.000002339 2 9 0.000000547 -0.000002845 -0.000000729 3 9 -0.000000136 0.000000859 -0.000000236 4 8 -0.000000074 0.000001627 0.000000977 5 7 0.000000084 -0.000000836 0.000003119 6 7 0.000000265 -0.000000004 -0.000001534 7 7 -0.000001161 0.000000323 0.000004342 8 7 -0.000000361 -0.000001670 0.000005708 9 7 -0.000000514 0.000003507 0.000000043 10 6 -0.000000539 -0.000000031 -0.000000141 11 6 0.000000602 -0.000000783 -0.000002091 12 6 -0.000000014 -0.000001751 0.000001436 13 6 0.000000257 0.000000214 0.000000424 14 6 0.000000068 0.000001500 -0.000002803 15 6 0.000000044 -0.000001284 -0.000001756 16 6 0.000000426 -0.000001168 -0.000000642 17 6 -0.000000194 0.000001879 0.000000404 18 6 0.000000549 -0.000001017 -0.000001660 19 6 -0.000000176 -0.000001029 -0.000000852 20 6 -0.000000350 0.000002040 0.000000222 21 6 -0.000000368 -0.000002643 0.000004432 22 6 0.000000550 -0.000002803 -0.000002175 23 6 0.000000040 0.000000452 0.000000268 24 6 -0.000000041 -0.000000153 -0.000001425 25 6 -0.000000022 0.000000204 0.000004954 26 6 0.000000240 -0.000000867 -0.000001569 27 6 -0.000000123 0.000001537 -0.000000256 28 6 0.000000202 0.000000153 -0.000001572 29 6 -0.000000189 0.000002646 -0.000000432 30 6 -0.000000155 0.000001721 -0.000000342 31 6 -0.000000175 0.000002562 -0.000000348 32 1 0.000000387 -0.000001709 -0.000002244 33 1 0.000000065 -0.000001626 0.000001493 34 1 0.000000213 -0.000002824 0.000001073 35 1 0.000000011 0.000002138 -0.000002712 36 1 0.000000133 0.000001482 -0.000003231 37 1 0.000000482 0.000000638 -0.000004498 38 1 -0.000000505 0.000001582 0.000001875 39 1 -0.000000545 0.000002924 0.000000572 40 1 0.000000434 -0.000002153 -0.000000821 41 1 -0.000000404 0.000003340 0.000000599 42 1 0.000000037 -0.000003656 0.000003931 43 1 0.000000620 -0.000003777 -0.000002241 44 1 -0.000000933 0.000001125 0.000006638 45 1 0.000000520 -0.000002308 -0.000001909 46 1 -0.000000308 0.000002345 -0.000000681 47 1 0.000000203 -0.000000686 -0.000001332 48 1 -0.000000477 0.000003956 0.000000063 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006638 RMS 0.000001812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000102 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -2.71D-10 DEPred=-3.07D-10 R= 8.82D-01 Trust test= 8.82D-01 RLast= 3.16D-04 DXMaxT set to 3.74D-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 --- 0.00056 0.00240 0.00323 0.00422 0.00523 Eigenvalues --- 0.00721 0.00962 0.01371 0.01403 0.01464 Eigenvalues --- 0.01698 0.01740 0.01854 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02110 0.02117 0.02128 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02234 0.02247 0.02399 Eigenvalues --- 0.02443 0.02499 0.02899 0.03741 0.03964 Eigenvalues --- 0.04778 0.04891 0.05298 0.05506 0.05559 Eigenvalues --- 0.05622 0.05695 0.05816 0.06119 0.06924 Eigenvalues --- 0.07949 0.08210 0.08285 0.09410 0.12628 Eigenvalues --- 0.14509 0.15472 0.15525 0.15997 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16014 Eigenvalues --- 0.16021 0.16068 0.16122 0.16170 0.17231 Eigenvalues --- 0.17824 0.18984 0.19582 0.20414 0.21973 Eigenvalues --- 0.22387 0.22722 0.22977 0.23736 0.23982 Eigenvalues --- 0.24108 0.24322 0.24809 0.24986 0.25010 Eigenvalues --- 0.25087 0.25537 0.25741 0.25823 0.26237 Eigenvalues --- 0.26812 0.27384 0.28494 0.28738 0.30171 Eigenvalues --- 0.30974 0.31723 0.33413 0.34168 0.34439 Eigenvalues --- 0.34538 0.34655 0.34676 0.34817 0.35102 Eigenvalues --- 0.35305 0.35435 0.35450 0.35531 0.35556 Eigenvalues --- 0.35630 0.35655 0.35710 0.35918 0.36076 Eigenvalues --- 0.36452 0.40671 0.41070 0.41182 0.41240 Eigenvalues --- 0.41949 0.42496 0.43966 0.44345 0.45156 Eigenvalues --- 0.45628 0.46147 0.46461 0.46943 0.47091 Eigenvalues --- 0.47478 0.48009 0.48395 0.49329 0.50428 Eigenvalues --- 0.51217 0.52859 0.53708 0.54627 0.60000 Eigenvalues --- 0.62883 0.63390 1.25689 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-1.01174181D-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: 0.41946 0.58054 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009156 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 3.33814 -0.00000 -0.00000 0.00000 -0.00000 3.33814 R2 3.25771 -0.00000 0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 -0.00000 0.00000 -0.00000 2.54970 R5 2.67569 -0.00000 -0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75624 0.00000 -0.00000 0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 0.00000 -0.00000 0.00000 2.54553 R10 2.45665 0.00000 0.00000 -0.00000 0.00000 2.45666 R11 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 0.00000 -0.00000 0.00000 0.00000 2.50967 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 0.00000 2.20057 R16 2.97109 0.00000 0.00000 -0.00000 0.00000 2.97109 R17 2.93941 -0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R22 2.06319 0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06112 -0.00000 -0.00000 0.00000 0.00000 2.06112 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06593 0.00000 -0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63608 0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59822 0.00000 0.00000 -0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 0.00000 0.00000 -0.00000 0.00000 2.65945 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62210 0.00000 -0.00000 0.00000 0.00000 2.62211 R44 2.04913 0.00000 -0.00000 0.00000 -0.00000 2.04913 R45 2.62405 0.00000 -0.00000 0.00000 0.00000 2.62405 R46 2.04680 0.00000 -0.00000 0.00000 0.00000 2.04681 R47 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R50 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-0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D98 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13918 0.00000 -0.00000 -0.00000 -0.00001 -3.13918 D102 0.00608 0.00000 -0.00001 -0.00001 -0.00002 0.00606 D103 0.00189 -0.00000 -0.00000 -0.00000 -0.00001 0.00188 D104 -3.13604 -0.00000 -0.00001 -0.00001 -0.00002 -3.13605 D105 3.13967 0.00000 0.00000 0.00000 0.00001 3.13968 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D107 -0.00140 0.00000 0.00000 0.00000 0.00001 -0.00140 D108 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D109 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00111 D110 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D111 3.13687 -0.00000 0.00001 0.00001 0.00001 3.13688 D112 -0.00293 0.00000 0.00000 0.00000 0.00001 -0.00292 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D115 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D119 3.13963 0.00000 0.00000 0.00000 0.00001 3.13964 D120 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 -0.00000 -0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000613 0.000006 NO RMS Displacement 0.000092 0.000004 NO Predicted change in Energy=-3.598236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779976 2.571971 2 9 0 -3.577645 -1.138821 1.743277 3 9 0 -7.049572 -1.127781 -1.420188 4 8 0 -0.882456 0.273924 -1.280066 5 7 0 -2.121926 2.064584 0.711951 6 7 0 1.551451 -1.020814 0.240448 7 7 0 -1.799083 2.770810 -0.408009 8 7 0 -3.447301 3.818482 0.734108 9 7 0 8.667666 0.998199 -1.656487 10 6 0 -1.573596 -0.217640 -0.146269 11 6 0 -0.893233 -1.575711 0.259512 12 6 0 -1.442867 0.809683 1.014335 13 6 0 -3.058479 -0.466940 -0.481465 14 6 0 -0.817696 -2.546801 -0.933197 15 6 0 0.479779 -1.401774 0.870055 16 6 0 -3.987513 -0.910658 0.465087 17 6 0 -3.547717 -0.259643 -1.777325 18 6 0 2.665921 -0.992453 1.062463 19 6 0 -5.327038 -1.140312 0.184437 20 6 0 -4.884693 -0.476012 -2.111357 21 6 0 -3.104831 2.705811 1.373188 22 6 0 2.426154 -1.373442 2.361602 23 6 0 -5.752076 -0.912943 -1.118854 24 6 0 3.960953 -0.571666 0.497351 25 6 0 -2.625149 3.807584 -0.348020 26 6 0 5.140700 -0.578119 1.264622 27 6 0 4.032413 -0.149825 -0.842720 28 6 0 6.350622 -0.176014 0.717156 29 6 0 5.237605 0.254249 -1.401654 30 6 0 6.408256 0.244514 -0.624008 31 6 0 7.654128 0.659985 -1.193466 32 1 0 -1.532856 -2.017393 1.027959 33 1 0 -0.384373 1.023897 1.174692 34 1 0 -1.873923 0.421693 1.936108 35 1 0 -0.168622 -2.145195 -1.712326 36 1 0 -1.810708 -2.718058 -1.355596 37 1 0 -0.414637 -3.508503 -0.604793 38 1 0 -1.072453 1.231323 -1.347527 39 1 0 -2.850941 0.073457 -2.536653 40 1 0 -6.007282 -1.482460 0.954559 41 1 0 -5.250664 -0.312036 -3.118254 42 1 0 -3.526626 2.336842 2.297250 43 1 0 3.115649 -1.435988 3.190299 44 1 0 -2.626669 4.576449 -1.108166 45 1 0 5.120284 -0.902577 2.299094 46 1 0 3.127628 -0.142569 -1.438092 47 1 0 7.252148 -0.186563 1.319631 48 1 0 5.278738 0.578014 -2.435886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466408 0.000000 3 F 8.798670 4.697011 0.000000 4 O 4.665612 4.289580 6.325957 0.000000 5 N 5.154573 3.666682 6.246511 2.951421 0.000000 6 N 2.575307 5.346031 8.760523 3.148367 4.820343 7 N 6.013317 4.803804 6.617488 2.799130 1.362825 8 N 7.242693 5.060659 6.487130 4.816556 2.198469 9 N 9.384244 12.886927 15.862131 9.584941 11.097837 10 C 3.910841 2.904337 5.695397 1.415911 2.499151 11 C 2.852374 3.098145 6.397073 2.406567 3.868610 12 C 3.742110 2.980823 6.412161 2.421854 1.458538 13 C 5.065556 2.381267 4.152919 2.433458 2.951269 14 C 3.921274 4.094293 6.409919 2.842711 5.066794 15 C 1.766468 4.158648 7.874733 3.047404 4.336993 16 C 5.269987 1.361550 3.602445 3.753688 3.520429 17 C 6.310293 3.628842 3.625493 2.763254 3.692074 18 C 2.552571 6.282280 10.028593 4.436455 5.691381 19 C 6.573568 2.343152 2.354167 4.888675 4.563154 20 C 7.452721 4.123820 2.364153 4.155881 4.696656 21 C 6.043857 3.891236 6.169308 4.229986 1.347036 22 C 1.723906 6.040113 10.205472 5.188686 5.935184 23 C 7.538889 3.601522 1.349242 5.014762 5.039395 24 C 3.997968 7.661883 11.190079 5.228082 6.633045 25 C 7.157819 5.454145 6.714379 4.048758 2.101147 26 C 4.723135 8.749459 12.494522 6.593924 7.748230 27 C 4.999919 8.098054 11.140029 4.952451 6.722834 28 C 6.100979 10.027482 13.602915 7.517231 8.763811 29 C 6.319791 9.462551 12.364670 6.121300 7.868122 30 C 6.794779 10.355476 13.551024 7.320230 8.823914 31 C 8.222167 11.747889 14.813721 8.545749 10.058566 32 H 2.777855 2.337676 6.100737 3.316645 4.136352 33 H 3.336637 3.898413 7.469137 2.614649 2.077559 34 H 3.494421 2.318417 6.360262 3.368771 2.063773 35 H 4.399842 4.957360 6.961893 2.559012 5.235910 36 H 4.789109 3.901162 5.475294 3.133578 5.219700 37 H 3.803830 4.597112 7.096130 3.870607 5.975613 38 H 5.272894 4.631052 6.426243 0.978398 2.457064 39 H 6.527019 4.507273 4.507546 2.343956 3.879365 40 H 6.968251 2.577460 2.617555 5.860228 5.266533 41 H 8.408997 5.207403 2.604791 4.775303 5.487057 42 H 5.952665 3.519904 6.183373 4.903515 2.135528 43 H 2.455669 6.854369 11.166168 6.236410 6.769669 44 H 8.089812 6.457508 7.224796 4.645810 3.142779 45 H 4.452009 8.718871 12.727497 7.087132 7.985780 46 H 4.934353 7.488278 10.224792 4.034751 6.087038 47 H 6.797185 10.879829 14.592180 8.552325 9.659721 48 H 7.142860 9.942255 12.487137 6.276042 8.178545 6 7 8 9 10 6 N 0.000000 7 N 5.101274 0.000000 8 N 6.974956 2.262447 0.000000 9 N 7.636445 10.688951 12.666545 0.000000 10 C 3.249702 3.008352 4.536090 10.423170 0.000000 11 C 2.506941 4.489810 5.987138 10.084981 1.572231 12 C 3.593823 2.448667 3.626176 10.459049 1.555469 13 C 4.698872 3.474838 4.471425 11.875596 1.542526 14 C 3.052694 5.432857 7.086011 10.151959 2.572088 15 C 1.300006 4.923121 6.533874 8.898583 2.579039 16 C 5.544612 4.370895 4.767490 12.972986 2.584768 17 C 5.536453 3.757179 4.790457 12.280568 2.561105 18 C 1.385119 6.021686 7.786166 6.883047 4.476033 19 C 6.879755 5.300409 5.331528 14.276343 3.879307 20 C 6.873991 4.792101 5.348405 13.639892 3.858975 21 C 6.070568 2.209494 1.328061 12.275445 3.633179 22 C 2.321367 6.534386 8.006390 7.792702 4.860380 23 C 7.429727 5.449907 5.579591 14.555771 4.346155 24 C 2.464433 6.720850 8.614619 5.408941 5.583082 25 C 6.411218 1.326983 1.359063 11.710354 4.165200 26 C 3.758672 7.885025 9.662572 4.843258 6.870395 27 C 2.843773 6.536469 8.612778 4.844146 5.649511 28 C 4.896220 8.738848 10.580906 3.518757 7.971227 29 C 4.232022 7.538925 9.627711 3.519051 6.941983 30 C 5.092828 8.590067 10.571174 2.595956 8.009481 31 C 6.490290 9.717805 11.701853 1.164490 9.328330 32 H 3.335610 5.005974 6.148893 10.970447 2.149322 33 H 2.966660 2.749191 4.169574 9.484495 2.168088 34 H 4.085251 3.319464 3.931730 11.151870 2.198917 35 H 2.834821 5.341044 7.231888 9.378914 2.853411 36 H 4.090490 5.570074 7.054902 11.121935 2.787613 37 H 3.281544 6.433132 8.042040 10.193363 3.518978 38 H 3.805084 1.944403 4.082461 9.747806 1.947731 39 H 5.318908 3.593500 5.007867 11.589140 2.725854 40 H 7.606413 6.136435 5.890848 15.110438 4.740165 41 H 7.619187 5.363094 5.929079 14.056080 4.728893 42 H 6.425819 3.239006 2.155218 12.888939 4.038624 43 H 3.364625 7.402673 8.758690 7.761539 5.882694 44 H 7.113705 2.106051 2.154513 11.860292 5.001749 45 H 4.121719 8.288536 9.906618 5.643004 7.159397 46 H 2.464375 5.815611 7.977347 5.660483 4.876059 47 H 5.861617 9.677581 11.439468 3.502090 8.946708 48 H 4.859185 7.682199 9.833272 3.502692 7.268417 11 12 13 14 15 11 C 0.000000 12 C 2.561633 0.000000 13 C 2.542973 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933927 3.901255 2.499249 0.000000 16 C 3.171613 3.120331 1.398553 3.831436 4.512416 17 C 3.595417 3.656121 1.400564 3.660144 4.953162 18 C 3.694928 4.486886 5.952195 4.305142 2.232438 19 C 4.455765 4.424703 2.458295 4.854017 5.852996 20 C 4.770965 4.823808 2.447792 4.713458 6.206723 21 C 4.945995 2.546802 3.675355 6.175786 5.474927 22 C 3.934212 4.642250 6.243875 4.770224 2.452323 23 C 5.093870 5.107564 2.803684 5.201160 6.559781 24 C 4.962639 5.601488 7.088122 5.364990 3.598132 25 C 5.687573 3.498744 4.298504 6.632309 6.185604 26 C 6.197885 6.732904 8.383777 6.648955 4.749555 27 C 5.245002 5.860716 7.107166 5.410845 4.137896 28 C 7.392024 7.861195 9.489600 7.728459 5.999388 29 C 6.610249 7.125603 8.378059 6.688199 5.526299 30 C 7.576646 8.040132 9.494502 7.752511 6.331613 31 C 8.953595 9.362271 10.795224 9.062176 7.744692 32 H 1.093029 2.828541 2.647601 2.153569 2.110598 33 H 2.802580 1.091793 3.480847 4.169035 2.592961 34 H 2.786099 1.089042 2.835049 4.261512 3.162501 35 H 2.176583 4.217782 3.561296 1.090700 2.764379 36 H 2.180663 4.265775 2.718192 1.092622 3.454339 37 H 2.170659 4.724993 4.031899 1.093241 2.722767 38 H 3.239465 2.427628 2.752900 3.809304 3.776281 39 H 3.790898 3.890272 2.135157 3.683871 4.987551 40 H 5.161907 5.107972 3.433495 5.623900 6.488113 41 H 5.656269 5.730258 3.432539 5.424007 7.066266 42 H 5.137627 2.884464 3.975124 6.451671 5.662634 43 H 4.967914 5.527923 7.248501 5.805888 3.511768 44 H 6.536392 4.482736 5.100489 7.351442 7.021576 45 H 6.385561 6.903433 8.649477 6.957786 4.881151 46 H 4.593809 5.273576 6.268036 4.647670 3.731520 47 H 8.330715 8.757225 10.470511 8.704502 6.895204 48 H 7.070850 7.558946 8.626753 7.013491 6.154576 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680698 6.871004 0.000000 19 C 1.387744 2.791070 8.042399 0.000000 20 C 2.762592 1.394954 8.206803 2.430562 0.000000 21 C 3.831791 4.349230 6.861143 4.598260 5.043209 22 C 6.704182 7.352442 1.374919 8.056450 8.617495 23 C 2.371193 2.391565 8.696386 1.389575 1.388641 24 C 7.955756 7.851855 1.474287 9.310642 9.222795 25 C 4.977849 4.408671 7.281843 5.662631 5.154036 26 C 9.169194 9.211051 2.517355 10.538330 10.579044 27 C 8.161399 7.638318 2.491395 9.467599 9.012802 28 C 10.367269 10.208160 3.789833 11.729510 11.589771 29 C 9.483909 8.808353 3.773553 10.773679 10.173390 30 C 10.516300 10.035224 4.287114 11.844343 11.413241 31 C 11.863622 11.254685 5.718565 13.177647 12.623591 32 H 2.750823 3.875431 4.322201 3.984547 4.844168 33 H 4.150742 4.513162 3.658217 5.485832 5.770678 34 H 2.899366 4.129818 4.834588 4.175191 5.123727 35 H 4.566085 3.870118 4.130727 5.587195 5.018637 36 H 3.364530 3.039549 5.372609 4.150368 3.879088 37 H 4.545204 4.663272 4.312782 5.510253 5.607774 38 H 4.046137 2.921410 4.972793 5.106179 4.246363 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687704 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757059 4.831599 7.138384 4.449277 5.402991 43 H 7.626117 8.394137 2.219609 8.966694 9.645444 44 H 5.868165 4.968289 7.983471 6.453230 5.624271 45 H 9.290619 9.600250 2.749769 10.661840 10.942285 46 H 7.405220 6.684984 2.681092 8.666572 8.047469 47 H 11.295333 11.235371 4.663591 12.666263 12.615798 48 H 9.823196 8.890538 4.640218 11.058988 10.223092 21 22 23 24 25 21 C 0.000000 22 C 6.943274 0.000000 23 C 5.129674 8.899948 0.000000 24 C 7.838000 2.544384 9.852487 0.000000 25 C 2.099180 7.726626 5.714475 7.954195 0.000000 26 C 8.876078 3.033919 11.155520 1.407321 9.063301 27 C 8.000322 3.787478 9.818086 1.406715 7.760730 28 C 9.906608 4.420349 12.263331 2.432154 9.877657 29 C 9.127219 4.971492 11.055107 2.432734 8.692481 30 C 10.027243 5.233430 12.225312 2.812986 9.714631 31 C 11.248481 6.641164 13.498370 4.244452 10.783585 32 H 4.989884 4.226942 4.861114 5.705577 6.084141 33 H 3.204548 3.880084 6.150117 4.678297 3.884410 34 H 2.655035 4.679125 5.114109 6.091187 4.152811 35 H 6.455538 4.891355 5.748531 4.940855 6.582661 36 H 6.208008 5.794528 4.341528 6.430589 6.653008 37 H 7.054590 4.629047 5.957301 5.383820 7.647052 38 H 3.702291 5.725617 5.152576 5.655927 3.169699 39 H 4.720233 7.343987 3.376347 7.484868 4.334143 40 H 5.112836 8.550701 2.165300 10.020194 6.412496 41 H 5.821086 9.491519 2.147115 9.899186 5.615940 42 H 1.080713 7.014694 5.213779 8.231821 3.158037 43 H 7.690953 1.079840 9.873142 2.951874 8.542337 44 H 3.144049 8.542337 6.316780 8.513373 1.081193 45 H 9.029412 2.735682 11.396959 2.167910 9.443758 46 H 7.406761 4.055218 8.918774 2.150463 7.063031 47 H 10.753404 5.077855 13.250799 3.414150 10.784028 48 H 9.450967 5.912809 11.208763 3.414996 8.789808 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831096 6.161126 8.101636 7.543376 8.420599 33 H 5.753344 4.995555 6.856331 6.231898 7.069835 34 H 7.117264 6.552352 8.335840 7.857641 8.670645 35 H 6.285447 4.731428 7.230532 5.922933 7.081700 36 H 7.730910 6.403197 8.795772 7.649539 8.767179 37 H 6.553139 5.577955 7.656485 6.836748 7.787001 38 H 6.978587 5.312443 7.832340 6.385486 7.580125 39 H 8.873589 7.092237 9.763108 8.169791 9.456226 40 H 11.188900 10.285990 12.429036 11.619612 12.634077 41 H 11.280995 9.559282 12.219603 10.642893 11.935721 42 H 9.202492 8.554647 10.313639 9.738112 10.564727 43 H 2.923183 4.331272 4.262513 5.333444 5.311712 44 H 9.619341 8.170158 10.320342 8.978549 10.031448 45 H 1.084353 3.408973 2.131702 3.879117 3.393997 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878635 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387974 3.254227 0.000000 34 H 10.031689 2.624919 1.777966 0.000000 35 H 8.326685 3.063760 4.292384 4.775775 0.000000 36 H 10.050900 2.499894 4.736984 4.549434 1.775352 37 H 9.100978 2.477841 4.869305 4.902257 1.773630 38 H 8.746622 4.050810 2.622607 3.475646 3.514379 39 H 10.606821 4.337679 4.556465 4.591451 3.577257 40 H 13.994221 4.506887 6.160146 4.655523 6.453018 41 H 13.083703 5.824209 6.625322 6.122688 5.582495 42 H 11.832422 4.954350 3.585765 2.555317 6.887782 43 H 6.648931 5.159685 4.729044 5.469900 5.943496 44 H 11.001852 7.016995 4.781209 5.205405 7.182444 45 H 4.589112 6.864610 5.939430 7.127719 6.753378 46 H 4.603601 5.596114 4.530059 6.059631 3.866650 47 H 2.682143 8.978492 7.733219 9.167071 8.252081 48 H 2.681941 8.070450 6.730966 8.384469 6.132955 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017797 4.842554 0.000000 39 H 3.204611 4.743215 2.432631 0.000000 40 H 4.947196 6.149317 6.084140 4.957008 0.000000 41 H 4.552932 6.318389 4.793211 2.499106 4.304669 42 H 6.468359 7.230102 4.530952 5.380156 4.748004 43 H 6.824798 5.582200 6.726560 8.406938 9.393006 44 H 7.344171 8.397197 3.696315 4.729462 7.238354 45 H 8.043095 6.771909 7.496757 9.374301 11.223491 46 H 5.570199 4.956969 4.420007 6.082499 9.537645 47 H 9.782672 8.574281 8.855683 10.817160 13.327607 48 H 7.892487 7.243413 6.476802 8.145944 11.963064 41 42 43 44 45 41 H 0.000000 42 H 6.270290 0.000000 43 H 10.538325 7.691008 0.000000 44 H 5.901109 4.174042 9.359510 0.000000 45 H 11.715500 9.233790 2.257727 10.081886 0.000000 46 H 8.546779 8.023674 4.805734 7.449155 4.302888 47 H 13.267663 11.113293 4.708618 11.232609 2.452931 48 H 10.588962 10.150393 6.355242 8.958000 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620774 0.0589373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2518820304 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3038 2467. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1308 821. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 5 cycles NFock= 5 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 0.000000688 -0.000003398 -0.000002457 2 9 0.000000381 -0.000002844 -0.000000707 3 9 -0.000000206 0.000000825 -0.000000244 4 8 -0.000000083 0.000001377 0.000000673 5 7 -0.000000618 -0.000000932 0.000003148 6 7 -0.000000041 -0.000000386 -0.000001207 7 7 -0.000000317 0.000000522 0.000003906 8 7 -0.000000165 -0.000001851 0.000005878 9 7 -0.000000706 0.000003366 0.000000146 10 6 -0.000000187 -0.000000052 0.000000151 11 6 0.000000354 -0.000000594 -0.000001980 12 6 0.000000246 -0.000001662 0.000001372 13 6 -0.000000055 0.000000220 -0.000000150 14 6 0.000000162 0.000001114 -0.000003156 15 6 0.000000406 -0.000000767 -0.000001905 16 6 0.000000333 -0.000001237 -0.000000420 17 6 -0.000000274 0.000001846 0.000000383 18 6 0.000000382 -0.000001009 -0.000001556 19 6 -0.000000059 -0.000001029 -0.000000646 20 6 -0.000000345 0.000002011 0.000000320 21 6 -0.000000242 -0.000002276 0.000004450 22 6 0.000000614 -0.000002693 -0.000002007 23 6 0.000000166 0.000000587 0.000000016 24 6 0.000000228 -0.000000197 -0.000001300 25 6 -0.000000629 -0.000000089 0.000005457 26 6 0.000000371 -0.000000851 -0.000001584 27 6 -0.000000209 0.000001713 -0.000000841 28 6 -0.000000125 -0.000000134 -0.000001122 29 6 -0.000000319 0.000002583 -0.000000263 30 6 -0.000000164 0.000001739 -0.000000596 31 6 0.000000136 0.000002846 -0.000000552 32 1 0.000000536 -0.000001716 -0.000002239 33 1 0.000000027 -0.000001547 0.000001604 34 1 0.000000140 -0.000002841 0.000000940 35 1 -0.000000007 0.000002220 -0.000002612 36 1 0.000000191 0.000001491 -0.000003176 37 1 0.000000400 0.000000703 -0.000004481 38 1 -0.000000502 0.000001720 0.000001895 39 1 -0.000000418 0.000002909 0.000000753 40 1 0.000000424 -0.000002172 -0.000000788 41 1 -0.000000501 0.000003330 0.000000584 42 1 -0.000000018 -0.000003539 0.000003803 43 1 0.000000844 -0.000003723 -0.000002315 44 1 -0.000000888 0.000001074 0.000006592 45 1 0.000000449 -0.000002344 -0.000001846 46 1 -0.000000193 0.000002364 -0.000000583 47 1 0.000000291 -0.000000683 -0.000001284 48 1 -0.000000499 0.000004006 -0.000000053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006592 RMS 0.000001807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000077 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= 1.73D-11 DEPred=-3.60D-11 R=-4.80D-01 Trust test=-4.80D-01 RLast= 2.82D-04 DXMaxT set to 1.87D-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 --- 0.00049 0.00240 0.00321 0.00379 0.00516 Eigenvalues --- 0.00721 0.00961 0.01369 0.01407 0.01465 Eigenvalues --- 0.01720 0.01741 0.01856 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02116 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02248 0.02399 Eigenvalues --- 0.02443 0.02504 0.02911 0.03755 0.03986 Eigenvalues --- 0.04791 0.04905 0.05302 0.05505 0.05538 Eigenvalues --- 0.05622 0.05694 0.05842 0.06130 0.06952 Eigenvalues --- 0.07947 0.08225 0.08271 0.09411 0.12625 Eigenvalues --- 0.14465 0.15476 0.15578 0.15994 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16012 Eigenvalues --- 0.16016 0.16076 0.16118 0.16177 0.17161 Eigenvalues --- 0.17832 0.19036 0.19703 0.20420 0.21988 Eigenvalues --- 0.22387 0.22731 0.22984 0.23799 0.23979 Eigenvalues --- 0.24125 0.24309 0.24779 0.24982 0.25002 Eigenvalues --- 0.25085 0.25536 0.25745 0.25863 0.26405 Eigenvalues --- 0.26825 0.27406 0.28537 0.28824 0.30359 Eigenvalues --- 0.31007 0.31757 0.33322 0.34194 0.34436 Eigenvalues --- 0.34539 0.34666 0.34678 0.34828 0.35090 Eigenvalues --- 0.35306 0.35436 0.35453 0.35532 0.35569 Eigenvalues --- 0.35628 0.35653 0.35706 0.35917 0.36088 Eigenvalues --- 0.36367 0.40720 0.41027 0.41189 0.41208 Eigenvalues --- 0.41974 0.42478 0.44030 0.44253 0.45131 Eigenvalues --- 0.45622 0.46145 0.46463 0.46910 0.47091 Eigenvalues --- 0.47393 0.48006 0.48379 0.49202 0.50503 Eigenvalues --- 0.51236 0.52982 0.53702 0.54615 0.59821 Eigenvalues --- 0.63046 0.63441 1.25738 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-4.68289423D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.64019 0.35981 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 0.00000 -0.00000 2.45666 R11 2.61750 0.00000 -0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 -0.00000 0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 0.00000 -0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85854 0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 0.00000 -0.00000 0.00000 -0.00000 2.06593 R29 2.62246 0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 R32 2.59822 -0.00000 -0.00000 0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 0.00000 0.00000 -0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62211 -0.00000 -0.00000 0.00000 -0.00000 2.62211 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62405 0.00000 -0.00000 0.00000 0.00000 2.62405 R46 2.04681 -0.00000 -0.00000 0.00000 0.00000 2.04681 R47 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 0.00000 0.00000 0.00000 0.00000 2.70508 A1 1.55793 0.00000 0.00000 0.00000 0.00000 1.55793 A2 1.87564 -0.00000 -0.00000 -0.00000 -0.00000 1.87564 A3 2.10127 0.00000 -0.00000 0.00000 0.00000 2.10127 A4 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A5 2.27512 -0.00000 0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A7 1.79287 -0.00000 -0.00000 0.00000 -0.00000 1.79287 A8 1.79306 0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 0.00000 -0.00000 0.00000 0.00000 1.93049 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91033 0.00000 -0.00000 0.00000 0.00000 1.91033 A14 1.92814 -0.00000 -0.00000 0.00000 0.00000 1.92814 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.97973 0.00000 0.00000 -0.00000 0.00000 1.97973 A17 1.85174 0.00000 0.00000 0.00000 0.00000 1.85174 A18 1.91836 0.00000 -0.00000 0.00000 0.00000 1.91836 A19 1.89485 0.00000 0.00000 -0.00000 0.00000 1.89485 A20 1.86906 -0.00000 -0.00000 -0.00000 -0.00000 1.86906 A21 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A22 1.88916 -0.00000 0.00000 0.00000 0.00000 1.88916 A23 1.87310 -0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A25 1.94226 -0.00000 -0.00000 0.00000 -0.00000 1.94226 A26 1.90638 0.00000 0.00000 0.00000 0.00000 1.90638 A27 2.14559 0.00000 0.00000 -0.00000 -0.00000 2.14559 A28 2.10994 0.00000 -0.00000 0.00000 0.00000 2.10994 A29 2.02765 -0.00000 0.00000 -0.00000 0.00000 2.02765 A30 1.92866 -0.00000 -0.00000 0.00000 -0.00000 1.92866 A31 1.93231 0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91788 0.00000 -0.00000 0.00000 0.00000 1.91788 A33 1.89906 0.00000 0.00000 -0.00000 0.00000 1.89906 A34 1.89556 -0.00000 0.00000 -0.00000 0.00000 1.89556 A35 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 -0.00000 -0.00000 -0.00000 -0.00000 1.97867 A37 2.10640 0.00000 -0.00000 0.00000 0.00000 2.10640 A38 2.19749 0.00000 -0.00000 -0.00000 -0.00000 2.19749 A39 2.08124 0.00000 0.00000 -0.00000 0.00000 2.08124 A40 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A41 2.16136 0.00000 -0.00000 0.00000 -0.00000 2.16136 A42 2.13340 0.00000 0.00000 -0.00000 0.00000 2.13340 A43 2.05949 -0.00000 -0.00000 0.00000 -0.00000 2.05949 A44 2.09027 0.00000 0.00000 -0.00000 0.00000 2.09027 A45 1.99848 -0.00000 0.00000 0.00000 0.00000 1.99848 A46 2.07731 0.00000 -0.00000 0.00000 0.00000 2.07731 A47 2.20739 -0.00000 -0.00000 -0.00000 -0.00000 2.20739 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 -0.00000 -0.00000 -0.00000 -0.00000 2.11152 A50 2.12529 0.00000 0.00000 0.00000 0.00000 2.12529 A51 2.06726 0.00000 -0.00000 0.00000 -0.00000 2.06726 A52 2.12073 0.00000 0.00000 -0.00000 0.00000 2.12073 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92919 -0.00000 0.00000 -0.00000 -0.00000 1.92919 A55 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0.00000 -0.00000 3.14013 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D119 3.13964 0.00000 -0.00000 0.00000 -0.00000 3.13964 D120 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00054 0.00000 -0.00000 0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.116620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779956 2.571981 2 9 0 -3.577647 -1.138815 1.743279 3 9 0 -7.049570 -1.127794 -1.420190 4 8 0 -0.882456 0.273921 -1.280067 5 7 0 -2.121933 2.064588 0.711942 6 7 0 1.551453 -1.020813 0.240453 7 7 0 -1.799094 2.770809 -0.408022 8 7 0 -3.447305 3.818487 0.734097 9 7 0 8.667668 0.998194 -1.656488 10 6 0 -1.573597 -0.217639 -0.146269 11 6 0 -0.893231 -1.575707 0.259518 12 6 0 -1.442871 0.809689 1.014331 13 6 0 -3.058479 -0.466943 -0.481465 14 6 0 -0.817692 -2.546802 -0.933187 15 6 0 0.479780 -1.401766 0.870062 16 6 0 -3.987513 -0.910658 0.465088 17 6 0 -3.547715 -0.259653 -1.777327 18 6 0 2.665922 -0.992448 1.062468 19 6 0 -5.327038 -1.140316 0.184437 20 6 0 -4.884691 -0.476026 -2.111359 21 6 0 -3.104833 2.705818 1.373181 22 6 0 2.426155 -1.373426 2.361610 23 6 0 -5.752074 -0.912953 -1.118855 24 6 0 3.960955 -0.571666 0.497352 25 6 0 -2.625159 3.807583 -0.348035 26 6 0 5.140713 -0.578173 1.264607 27 6 0 4.032404 -0.149776 -0.842704 28 6 0 6.350634 -0.176069 0.717141 29 6 0 5.237597 0.254297 -1.401638 30 6 0 6.408259 0.244510 -0.624008 31 6 0 7.654131 0.659980 -1.193467 32 1 0 -1.532854 -2.017388 1.027967 33 1 0 -0.384378 1.023906 1.174690 34 1 0 -1.873928 0.421702 1.936105 35 1 0 -0.168617 -2.145196 -1.712316 36 1 0 -1.810703 -2.718061 -1.355587 37 1 0 -0.414632 -3.508501 -0.604779 38 1 0 -1.072459 1.231319 -1.347533 39 1 0 -2.850939 0.073445 -2.536655 40 1 0 -6.007282 -1.482461 0.954560 41 1 0 -5.250661 -0.312055 -3.118257 42 1 0 -3.526625 2.336854 2.297247 43 1 0 3.115650 -1.435962 3.190307 44 1 0 -2.626682 4.576445 -1.108184 45 1 0 5.120304 -0.902675 2.299066 46 1 0 3.127612 -0.142480 -1.438063 47 1 0 7.252169 -0.186659 1.319603 48 1 0 5.278722 0.578101 -2.435858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466410 0.000000 3 F 8.798672 4.697011 0.000000 4 O 4.665610 4.289580 6.325958 0.000000 5 N 5.154572 3.666681 6.246511 2.951422 0.000000 6 N 2.575306 5.346034 8.760524 3.148369 4.820349 7 N 6.013318 4.803802 6.617484 2.799131 1.362825 8 N 7.242690 5.060660 6.487138 4.816560 2.198468 9 N 9.384243 12.886930 15.862132 9.584943 11.097844 10 C 3.910841 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397074 2.406567 3.868611 12 C 3.742110 2.980822 6.412161 2.421854 1.458539 13 C 5.065557 2.381268 4.152919 2.433459 2.951269 14 C 3.921276 4.094295 6.409919 2.842710 5.066795 15 C 1.766468 4.158649 7.874734 3.047404 4.336995 16 C 5.269988 1.361550 3.602445 3.753688 3.520429 17 C 6.310293 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282283 10.028594 4.436456 5.691388 19 C 6.573569 2.343152 2.354167 4.888675 4.563154 20 C 7.452722 4.123820 2.364153 4.155882 4.696656 21 C 6.043853 3.891238 6.169316 4.229989 1.347036 22 C 1.723907 6.040116 10.205474 5.188686 5.935187 23 C 7.538890 3.601522 1.349242 5.014763 5.039395 24 C 3.997968 7.661887 11.190081 5.228084 6.633054 25 C 7.157818 5.454143 6.714378 4.048761 2.101147 26 C 4.723134 8.749471 12.494527 6.593936 7.748267 27 C 4.999919 8.098048 11.140025 4.952439 6.722812 28 C 6.100978 10.027493 13.602920 7.517242 8.763844 29 C 6.319790 9.462546 12.364667 6.121291 7.868103 30 C 6.794779 10.355479 13.551025 7.320232 8.823923 31 C 8.222166 11.747892 14.813722 8.545750 10.058575 32 H 2.777856 2.337678 6.100738 3.316645 4.136353 33 H 3.336635 3.898413 7.469137 2.614649 2.077559 34 H 3.494421 2.318416 6.360261 3.368771 2.063773 35 H 4.399842 4.957361 6.961893 2.559010 5.235910 36 H 4.789111 3.901164 5.475294 3.133577 5.219700 37 H 3.803833 4.597114 7.096130 3.870606 5.975614 38 H 5.272895 4.631050 6.426240 0.978399 2.457066 39 H 6.527018 4.507273 4.507546 2.343956 3.879366 40 H 6.968253 2.577460 2.617555 5.860229 5.266532 41 H 8.408997 5.207403 2.604791 4.775304 5.487057 42 H 5.952660 3.519909 6.183387 4.903518 2.135528 43 H 2.455670 6.854372 11.166170 6.236409 6.769669 44 H 8.089811 6.457505 7.224793 4.645813 3.142778 45 H 4.452008 8.718888 12.727505 7.087150 7.985838 46 H 4.934352 7.488265 10.224784 4.034724 6.086985 47 H 6.797185 10.879844 14.592188 8.552341 9.659770 48 H 7.142859 9.942246 12.487131 6.276025 8.178507 6 7 8 9 10 6 N 0.000000 7 N 5.101282 0.000000 8 N 6.974961 2.262447 0.000000 9 N 7.636445 10.688963 12.666552 0.000000 10 C 3.249704 3.008352 4.536092 10.423172 0.000000 11 C 2.506941 4.489811 5.987140 10.084981 1.572231 12 C 3.593828 2.448668 3.626175 10.459054 1.555469 13 C 4.698873 3.474836 4.471430 11.875598 1.542526 14 C 3.052691 5.432857 7.086014 10.151956 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544614 4.370893 4.767494 12.972988 2.584768 17 C 5.536454 3.757176 4.790465 12.280569 2.561106 18 C 1.385119 6.021695 7.786172 6.883047 4.476035 19 C 6.879757 5.300405 5.331533 14.276345 3.879307 20 C 6.873992 4.792098 5.348414 13.639893 3.858975 21 C 6.070573 2.209495 1.328061 12.275450 3.633182 22 C 2.321367 6.534391 8.006390 7.792701 4.860382 23 C 7.429728 5.449903 5.579598 14.555772 4.346155 24 C 2.464433 6.720863 8.614627 5.408941 5.583085 25 C 6.411225 1.326983 1.359063 11.710366 4.165201 26 C 3.758671 7.885067 9.662614 4.843258 6.870408 27 C 2.843775 6.536446 8.612750 4.844146 5.649502 28 C 4.896220 8.738887 10.580944 3.518758 7.971238 29 C 4.232023 7.538907 9.627686 3.519051 6.941976 30 C 5.092828 8.590079 10.571182 2.595956 8.009484 31 C 6.490290 9.717817 11.701861 1.164489 9.328333 32 H 3.335610 5.005975 6.148896 10.970447 2.149323 33 H 2.966667 2.749194 4.169572 9.484501 2.168088 34 H 4.085257 3.319464 3.931728 11.151876 2.198917 35 H 2.834817 5.341043 7.231891 9.378911 2.853410 36 H 4.090488 5.570072 7.054906 11.121932 2.787612 37 H 3.281540 6.433132 8.042042 10.193359 3.518978 38 H 3.805090 1.944404 4.082465 9.747814 1.947731 39 H 5.318908 3.593498 5.007875 11.589140 2.725854 40 H 7.606415 6.136431 5.890852 15.110440 4.740165 41 H 7.619188 5.363090 5.929089 14.056081 4.728893 42 H 6.425823 3.239006 2.155218 12.888941 4.038628 43 H 3.364625 7.402676 8.758686 7.761536 5.882694 44 H 7.113714 2.106051 2.154513 11.860306 5.001750 45 H 4.121716 8.288599 9.906686 5.643005 7.159416 46 H 2.464378 5.815554 7.977285 5.660483 4.876038 47 H 5.861616 9.677637 11.439526 3.502090 8.946724 48 H 4.859187 7.682158 9.833222 3.502692 7.268403 11 12 13 14 15 11 C 0.000000 12 C 2.561633 0.000000 13 C 2.542973 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933928 3.901256 2.499250 0.000000 16 C 3.171613 3.120331 1.398553 3.831437 4.512416 17 C 3.595417 3.656121 1.400564 3.660144 4.953162 18 C 3.694928 4.486892 5.952197 4.305139 2.232438 19 C 4.455765 4.424703 2.458295 4.854018 5.852997 20 C 4.770965 4.823808 2.447792 4.713458 6.206724 21 C 4.945998 2.546801 3.675361 6.175789 5.474928 22 C 3.934213 4.642253 6.243877 4.770224 2.452324 23 C 5.093870 5.107564 2.803684 5.201160 6.559782 24 C 4.962639 5.601495 7.088124 5.364985 3.598132 25 C 5.687575 3.498744 4.298505 6.632311 6.185606 26 C 6.197883 6.732932 8.383787 6.648939 4.749554 27 C 5.245003 5.860699 7.107160 5.410855 4.137896 28 C 7.392022 7.861219 9.489609 7.728445 5.999387 29 C 6.610250 7.125589 8.378053 6.688208 5.526299 30 C 7.576646 8.040138 9.494504 7.752508 6.331614 31 C 8.953595 9.362277 10.795226 9.062173 7.744692 32 H 1.093029 2.828542 2.647602 2.153569 2.110597 33 H 2.802581 1.091793 3.480848 4.169036 2.592962 34 H 2.786100 1.089042 2.835048 4.261512 3.162503 35 H 2.176583 4.217781 3.561296 1.090700 2.764378 36 H 2.180663 4.265775 2.718192 1.092622 3.454339 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239465 2.427629 2.752898 3.809303 3.776283 39 H 3.790898 3.890272 2.135157 3.683870 4.987550 40 H 5.161908 5.107972 3.433495 5.623900 6.488114 41 H 5.656269 5.730258 3.432539 5.424006 7.066266 42 H 5.137629 2.884464 3.975133 6.451675 5.662633 43 H 4.967916 5.527924 7.248502 5.805890 3.511769 44 H 6.536394 4.482737 5.100489 7.351443 7.021579 45 H 6.385557 6.903478 8.649492 6.957759 4.881148 46 H 4.593811 5.273536 6.268020 4.647697 3.731522 47 H 8.330713 8.757261 10.470524 8.704481 6.895203 48 H 7.070852 7.558918 8.626742 7.013508 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680700 6.871005 0.000000 19 C 1.387744 2.791070 8.042401 0.000000 20 C 2.762592 1.394955 8.206804 2.430562 0.000000 21 C 3.831796 4.349238 6.861147 4.598267 5.043218 22 C 6.704184 7.352443 1.374919 8.056452 8.617496 23 C 2.371193 2.391565 8.696387 1.389575 1.388641 24 C 7.955759 7.851856 1.474287 9.310644 9.222796 25 C 4.977848 4.408673 7.281851 5.662630 5.154037 26 C 9.169203 9.211059 2.517354 10.538338 10.579050 27 C 8.161393 7.638312 2.491395 9.467595 9.012797 28 C 10.367278 10.208168 3.789832 11.729517 11.589776 29 C 9.483904 8.808348 3.773553 10.773675 10.173386 30 C 10.516303 10.035225 4.287114 11.844345 11.413242 31 C 11.863625 11.254687 5.718565 13.177649 12.623592 32 H 2.750825 3.875432 4.322200 3.984549 4.844169 33 H 4.150742 4.513162 3.658225 5.485832 5.770679 34 H 2.899365 4.129817 4.834595 4.175189 5.123726 35 H 4.566086 3.870117 4.130722 5.587196 5.018637 36 H 3.364531 3.039547 5.372607 4.150369 3.879087 37 H 4.545205 4.663271 4.312777 5.510254 5.607773 38 H 4.046135 2.921406 4.972800 5.106176 4.246360 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687706 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757068 4.831609 7.138387 4.449288 5.403003 43 H 7.626120 8.394137 2.219608 8.966697 9.645445 44 H 5.868164 4.968289 7.983480 6.453228 5.624271 45 H 9.290634 9.600261 2.749768 10.661852 10.942294 46 H 7.405207 6.684970 2.681092 8.666561 8.047458 47 H 11.295345 11.235382 4.663590 12.666274 12.615808 48 H 9.823187 8.890528 4.640219 11.058980 10.223084 21 22 23 24 25 21 C 0.000000 22 C 6.943274 0.000000 23 C 5.129682 8.899949 0.000000 24 C 7.838006 2.544383 9.852489 0.000000 25 C 2.099180 7.726629 5.714475 7.954206 0.000000 26 C 8.876115 3.033919 11.155527 1.407321 9.063345 27 C 8.000295 3.787477 9.818081 1.406715 7.760705 28 C 9.906641 4.420349 12.263337 2.432154 9.877699 29 C 9.127197 4.971491 11.055103 2.432734 8.692459 30 C 10.027249 5.233429 12.225313 2.812986 9.714643 31 C 11.248486 6.641163 13.498371 4.244452 10.783597 32 H 4.989887 4.226943 4.861115 5.705576 6.084143 33 H 3.204545 3.880087 6.150117 4.678306 3.884411 34 H 2.655033 4.679130 5.114108 6.091195 4.152810 35 H 6.455540 4.891354 5.748531 4.940850 6.582662 36 H 6.208012 5.794528 4.341528 6.430585 6.653009 37 H 7.054593 4.629047 5.957301 5.383814 7.647054 38 H 3.702294 5.725621 5.152572 5.655936 3.169702 39 H 4.720241 7.343987 3.376347 7.484869 4.334146 40 H 5.112841 8.550704 2.165300 10.020196 6.412494 41 H 5.821096 9.491520 2.147115 9.899186 5.615942 42 H 1.080713 7.014692 5.213792 8.231826 3.158037 43 H 7.690950 1.079840 9.873143 2.951873 8.542337 44 H 3.144050 8.542341 6.316778 8.513387 1.081193 45 H 9.029473 2.735683 11.396969 2.167909 9.443827 46 H 7.406705 4.055217 8.918764 2.150463 7.062969 47 H 10.753455 5.077855 13.250808 3.414150 10.784090 48 H 9.450924 5.912808 11.208755 3.414996 8.789761 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431467 32 H 6.831093 6.161127 8.101633 7.543377 8.420599 33 H 5.753378 4.995535 6.856360 6.231883 7.069843 34 H 7.117292 6.552338 8.335864 7.857630 8.670651 35 H 6.285429 4.731439 7.230516 5.922942 7.081695 36 H 7.730894 6.403206 8.795758 7.649546 8.767176 37 H 6.553113 5.577973 7.656462 6.836763 7.786996 38 H 6.978613 5.312429 7.832364 6.385476 7.580133 39 H 8.873596 7.092229 9.763114 8.169785 9.456227 40 H 11.188908 10.285986 12.429044 11.619608 12.634079 41 H 11.281000 9.559277 12.219608 10.642889 11.935721 42 H 9.202524 8.554621 10.313668 9.738089 10.564731 43 H 2.923183 4.331269 4.262512 5.333441 5.311709 44 H 9.619389 8.170133 10.320388 8.978527 10.031462 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387981 3.254228 0.000000 34 H 10.031695 2.624921 1.777966 0.000000 35 H 8.326680 3.063760 4.292385 4.775775 0.000000 36 H 10.050897 2.499894 4.736985 4.549433 1.775352 37 H 9.100974 2.477841 4.869306 4.902258 1.773630 38 H 8.746630 4.050810 2.622611 3.475646 3.514378 39 H 10.606822 4.337679 4.556466 4.591450 3.577255 40 H 13.994223 4.506888 6.160145 4.655521 6.453019 41 H 13.083704 5.824210 6.625323 6.122687 5.582495 42 H 11.832425 4.954354 3.585761 2.555315 6.887785 43 H 6.648929 5.159687 4.729044 5.469903 5.943496 44 H 11.001867 7.016996 4.781211 5.205404 7.182445 45 H 4.589113 6.864605 5.939483 7.127763 6.753350 46 H 4.603601 5.596117 4.530012 6.059597 3.866680 47 H 2.682143 8.978488 7.733260 9.167106 8.252058 48 H 2.681941 8.070453 6.730935 8.384445 6.132973 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842553 0.000000 39 H 3.204608 4.743213 2.432627 0.000000 40 H 4.947197 6.149318 6.084137 4.957008 0.000000 41 H 4.552931 6.318387 4.793208 2.499107 4.304668 42 H 6.468365 7.230106 4.530956 5.380165 4.748014 43 H 6.824800 5.582203 6.726563 8.406937 9.393009 44 H 7.344171 8.397198 3.696318 4.729464 7.238351 45 H 8.043070 6.771865 7.496795 9.374312 11.223503 46 H 5.570222 4.957011 4.419968 6.082483 9.537635 47 H 9.782652 8.574247 8.855716 10.817170 13.327618 48 H 7.892504 7.243442 6.476777 8.145933 11.963057 41 42 43 44 45 41 H 0.000000 42 H 6.270304 0.000000 43 H 10.538326 7.691002 0.000000 44 H 5.901109 4.174042 9.359511 0.000000 45 H 11.715508 9.233847 2.257730 10.081959 0.000000 46 H 8.546769 8.023621 4.805731 7.449092 4.302888 47 H 13.267670 11.113339 4.708618 11.232676 2.452932 48 H 10.588954 10.150351 6.355239 8.957950 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2515369806 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3159 594. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 -0.000003321 -0.000002249 2 9 0.000000443 -0.000002872 -0.000000672 3 9 -0.000000084 0.000000818 -0.000000209 4 8 -0.000000239 0.000001531 0.000000663 5 7 -0.000000171 -0.000001381 0.000003198 6 7 -0.000000169 -0.000000255 -0.000001304 7 7 -0.000000459 0.000000284 0.000004073 8 7 -0.000000308 -0.000001572 0.000005669 9 7 -0.000000495 0.000003419 0.000000029 10 6 0.000000009 -0.000000007 0.000000088 11 6 0.000000370 -0.000000590 -0.000001786 12 6 0.000000109 -0.000001605 0.000001408 13 6 0.000000042 0.000000209 0.000000011 14 6 0.000000199 0.000001137 -0.000003105 15 6 0.000000562 -0.000000934 -0.000002135 16 6 0.000000293 -0.000001207 -0.000000352 17 6 -0.000000499 0.000001814 0.000000143 18 6 0.000000352 -0.000001008 -0.000001577 19 6 -0.000000102 -0.000001065 -0.000000672 20 6 -0.000000200 0.000002056 0.000000379 21 6 -0.000000235 -0.000002115 0.000004133 22 6 0.000000514 -0.000002823 -0.000002050 23 6 0.000000059 0.000000636 -0.000000104 24 6 0.000000133 -0.000000099 -0.000001322 25 6 -0.000000787 0.000000100 0.000005682 26 6 0.000000494 -0.000000875 -0.000001485 27 6 -0.000000088 0.000001748 -0.000000912 28 6 0.000000051 0.000000013 -0.000001341 29 6 -0.000000130 0.000002575 -0.000000271 30 6 -0.000000122 0.000001755 -0.000000620 31 6 -0.000000420 0.000002678 -0.000000244 32 1 0.000000470 -0.000001651 -0.000002257 33 1 0.000000030 -0.000001602 0.000001553 34 1 0.000000195 -0.000002868 0.000001001 35 1 0.000000011 0.000002208 -0.000002666 36 1 0.000000153 0.000001493 -0.000003181 37 1 0.000000405 0.000000714 -0.000004463 38 1 -0.000000415 0.000001627 0.000001916 39 1 -0.000000436 0.000002905 0.000000735 40 1 0.000000415 -0.000002174 -0.000000777 41 1 -0.000000470 0.000003322 0.000000629 42 1 -0.000000001 -0.000003599 0.000003842 43 1 0.000000782 -0.000003760 -0.000002276 44 1 -0.000000876 0.000001050 0.000006618 45 1 0.000000484 -0.000002302 -0.000001867 46 1 -0.000000227 0.000002323 -0.000000583 47 1 0.000000204 -0.000000683 -0.000001303 48 1 -0.000000522 0.000003953 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000053 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= -5.05D-11 DEPred=-1.12D-11 R= 4.52D+00 Trust test= 4.52D+00 RLast= 1.06D-04 DXMaxT set to 1.87D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00039 0.00239 0.00307 0.00377 0.00524 Eigenvalues --- 0.00717 0.00962 0.01370 0.01405 0.01466 Eigenvalues --- 0.01718 0.01742 0.01858 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02249 0.02399 Eigenvalues --- 0.02443 0.02515 0.02905 0.03752 0.04042 Eigenvalues --- 0.04803 0.04918 0.05304 0.05508 0.05605 Eigenvalues --- 0.05624 0.05706 0.05833 0.06149 0.06960 Eigenvalues --- 0.07936 0.08233 0.08282 0.09412 0.12700 Eigenvalues --- 0.14478 0.15469 0.15700 0.15988 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16004 0.16015 Eigenvalues --- 0.16016 0.16077 0.16123 0.16199 0.17101 Eigenvalues --- 0.17847 0.19064 0.19699 0.20524 0.21995 Eigenvalues --- 0.22402 0.22754 0.23069 0.23833 0.23993 Eigenvalues --- 0.24116 0.24299 0.24821 0.24989 0.25003 Eigenvalues --- 0.25092 0.25545 0.25754 0.25919 0.26515 Eigenvalues --- 0.26802 0.27408 0.28506 0.28805 0.30486 Eigenvalues --- 0.30940 0.31813 0.33000 0.34239 0.34433 Eigenvalues --- 0.34537 0.34651 0.34682 0.34839 0.35118 Eigenvalues --- 0.35309 0.35435 0.35449 0.35532 0.35560 Eigenvalues --- 0.35615 0.35649 0.35693 0.35934 0.36097 Eigenvalues --- 0.36226 0.40701 0.40995 0.41161 0.41500 Eigenvalues --- 0.41967 0.42490 0.43996 0.44400 0.45066 Eigenvalues --- 0.45607 0.46150 0.46467 0.46895 0.47096 Eigenvalues --- 0.47325 0.48017 0.48460 0.49174 0.50605 Eigenvalues --- 0.51260 0.53070 0.53705 0.54651 0.59619 Eigenvalues --- 0.63192 0.63628 1.25774 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-2.88867902D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.36884 0.63116 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002116 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 -0.00000 0.00000 3.33814 R2 3.25771 0.00000 -0.00000 0.00000 -0.00000 3.25771 R3 2.57296 0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 -0.00000 0.00000 -0.00000 2.54970 R5 2.67568 0.00000 -0.00000 0.00000 -0.00000 2.67568 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75624 0.00000 -0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 -0.00000 0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 0.00000 -0.00000 0.00000 2.61750 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.291705D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779953 2.571978 2 9 0 -3.577648 -1.138824 1.743275 3 9 0 -7.049569 -1.127792 -1.420197 4 8 0 -0.882456 0.273930 -1.280062 5 7 0 -2.121938 2.064587 0.711953 6 7 0 1.551454 -1.020812 0.240450 7 7 0 -1.799099 2.770813 -0.408008 8 7 0 -3.447313 3.818482 0.734114 9 7 0 8.667674 0.998178 -1.656493 10 6 0 -1.573597 -0.217636 -0.146267 11 6 0 -0.893230 -1.575706 0.259514 12 6 0 -1.442874 0.809687 1.014337 13 6 0 -3.058479 -0.466941 -0.481466 14 6 0 -0.817690 -2.546795 -0.933195 15 6 0 0.479781 -1.401765 0.870059 16 6 0 -3.987514 -0.910661 0.465084 17 6 0 -3.547715 -0.259645 -1.777327 18 6 0 2.665923 -0.992446 1.062465 19 6 0 -5.327038 -1.140319 0.184431 20 6 0 -4.884690 -0.476017 -2.111361 21 6 0 -3.104840 2.705812 1.373194 22 6 0 2.426155 -1.373423 2.361608 23 6 0 -5.752073 -0.912951 -1.118860 24 6 0 3.960956 -0.571666 0.497350 25 6 0 -2.625166 3.807585 -0.348017 26 6 0 5.140707 -0.578137 1.264617 27 6 0 4.032414 -0.149815 -0.842718 28 6 0 6.350630 -0.176037 0.717149 29 6 0 5.237608 0.254253 -1.401653 30 6 0 6.408263 0.244502 -0.624012 31 6 0 7.654136 0.659968 -1.193471 32 1 0 -1.532852 -2.017390 1.027961 33 1 0 -0.384381 1.023905 1.174698 34 1 0 -1.873932 0.421695 1.936109 35 1 0 -0.168616 -2.145186 -1.712323 36 1 0 -1.810701 -2.718054 -1.355595 37 1 0 -0.414628 -3.508495 -0.604791 38 1 0 -1.072461 1.231328 -1.347526 39 1 0 -2.850939 0.073457 -2.536653 40 1 0 -6.007282 -1.482469 0.954553 41 1 0 -5.250659 -0.312042 -3.118259 42 1 0 -3.526631 2.336843 2.297257 43 1 0 3.115650 -1.435961 3.190305 44 1 0 -2.626689 4.576450 -1.108164 45 1 0 5.120292 -0.902605 2.299085 46 1 0 3.127628 -0.142547 -1.438086 47 1 0 7.252158 -0.186599 1.319621 48 1 0 5.278739 0.578026 -2.435882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466409 0.000000 3 F 8.798672 4.697011 0.000000 4 O 4.665607 4.289580 6.325958 0.000000 5 N 5.154566 3.666682 6.246510 2.951422 0.000000 6 N 2.575306 5.346036 8.760524 3.148370 4.820353 7 N 6.013312 4.803802 6.617483 2.799131 1.362825 8 N 7.242683 5.060660 6.487136 4.816560 2.198468 9 N 9.384243 12.886936 15.862134 9.584948 11.097859 10 C 3.910838 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397074 2.406567 3.868611 12 C 3.742104 2.980823 6.412161 2.421853 1.458539 13 C 5.065555 2.381268 4.152919 2.433459 2.951269 14 C 3.921279 4.094294 6.409918 2.842710 5.066795 15 C 1.766468 4.158650 7.874734 3.047402 4.336995 16 C 5.269987 1.361550 3.602445 3.753688 3.520429 17 C 6.310292 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282285 10.028595 4.436456 5.691390 19 C 6.573569 2.343152 2.354167 4.888675 4.563153 20 C 7.452721 4.123820 2.364153 4.155882 4.696655 21 C 6.043847 3.891238 6.169314 4.229989 1.347036 22 C 1.723907 6.040117 10.205475 5.188683 5.935184 23 C 7.538890 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661889 11.190081 5.228085 6.633060 25 C 7.157811 5.454144 6.714376 4.048761 2.101147 26 C 4.723134 8.749468 12.494525 6.593929 7.748253 27 C 4.999919 8.098058 11.140030 4.952452 6.722843 28 C 6.100978 10.027491 13.602919 7.517237 8.763836 29 C 6.319791 9.462556 12.364671 6.121303 7.868135 30 C 6.794779 10.355484 13.551027 7.320235 8.823935 31 C 8.222167 11.747897 14.813724 8.545755 10.058589 32 H 2.777856 2.337679 6.100740 3.316645 4.136353 33 H 3.336628 3.898413 7.469137 2.614649 2.077559 34 H 3.494416 2.318416 6.360261 3.368771 2.063773 35 H 4.399845 4.957359 6.961892 2.559011 5.235910 36 H 4.789114 3.901162 5.475294 3.133578 5.219701 37 H 3.803838 4.597113 7.096131 3.870606 5.975614 38 H 5.272891 4.631051 6.426239 0.978399 2.457066 39 H 6.527017 4.507273 4.507546 2.343957 3.879365 40 H 6.968253 2.577459 2.617555 5.860229 5.266532 41 H 8.408996 5.207403 2.604791 4.775304 5.487056 42 H 5.952655 3.519909 6.183385 4.903518 2.135528 43 H 2.455670 6.854372 11.166171 6.236406 6.769667 44 H 8.089805 6.457506 7.224791 4.645813 3.142778 45 H 4.452007 8.718880 12.727501 7.087137 7.985806 46 H 4.934353 7.488280 10.224791 4.034748 6.087039 47 H 6.797184 10.879840 14.592184 8.552332 9.659750 48 H 7.142860 9.942259 12.487138 6.276044 8.178554 6 7 8 9 10 6 N 0.000000 7 N 5.101286 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636445 10.688979 12.666571 0.000000 10 C 3.249706 3.008352 4.536092 10.423177 0.000000 11 C 2.506941 4.489811 5.987140 10.084982 1.572231 12 C 3.593833 2.448668 3.626175 10.459066 1.555469 13 C 4.698875 3.474836 4.471429 11.875602 1.542526 14 C 3.052689 5.432857 7.086014 10.151952 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544615 4.370892 4.767493 12.972992 2.584768 17 C 5.536454 3.757175 4.790463 12.280572 2.561106 18 C 1.385119 6.021696 7.786174 6.883047 4.476036 19 C 6.879758 5.300405 5.331532 14.276349 3.879307 20 C 6.873992 4.792097 5.348412 13.639895 3.858975 21 C 6.070578 2.209495 1.328061 12.275468 3.633182 22 C 2.321367 6.534388 8.006387 7.792701 4.860380 23 C 7.429729 5.449902 5.579596 14.555775 4.346155 24 C 2.464433 6.720868 8.614634 5.408941 5.583087 25 C 6.411230 1.326983 1.359063 11.710385 4.165201 26 C 3.758672 7.885051 9.662597 4.843258 6.870403 27 C 2.843774 6.536481 8.612787 4.844146 5.649514 28 C 4.896220 8.738877 10.580933 3.518758 7.971235 29 C 4.232023 7.538941 9.627725 3.519051 6.941987 30 C 5.092828 8.590092 10.571197 2.595956 8.009488 31 C 6.490291 9.717832 11.701879 1.164489 9.328338 32 H 3.335610 5.005975 6.148896 10.970446 2.149323 33 H 2.966673 2.749194 4.169572 9.484514 2.168088 34 H 4.085261 3.319464 3.931728 11.151887 2.198917 35 H 2.834815 5.341044 7.231891 9.378906 2.853410 36 H 4.090486 5.570073 7.054906 11.121927 2.787612 37 H 3.281536 6.433132 8.042042 10.193351 3.518978 38 H 3.805093 1.944405 4.082465 9.747823 1.947731 39 H 5.318909 3.593497 5.007873 11.589143 2.725854 40 H 7.606416 6.136431 5.890851 15.110444 4.740165 41 H 7.619188 5.363089 5.929086 14.056082 4.728893 42 H 6.425828 3.239006 2.155218 12.888959 4.038628 43 H 3.364625 7.402672 8.758683 7.761537 5.882693 44 H 7.113718 2.106051 2.154513 11.860327 5.001751 45 H 4.121717 8.288565 9.906647 5.643005 7.159405 46 H 2.464377 5.815613 7.977346 5.660483 4.876059 47 H 5.861617 9.677615 11.439501 3.502090 8.946717 48 H 4.859186 7.682211 9.833281 3.502692 7.268420 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512417 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486894 5.952198 4.305139 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823808 2.447792 4.713458 6.206724 21 C 4.945998 2.546801 3.675360 6.175789 5.474928 22 C 3.934213 4.642251 6.243876 4.770226 2.452324 23 C 5.093871 5.107564 2.803684 5.201159 6.559782 24 C 4.962639 5.601500 7.088125 5.364984 3.598132 25 C 5.687575 3.498744 4.298504 6.632311 6.185606 26 C 6.197884 6.732922 8.383783 6.648946 4.749555 27 C 5.245003 5.860724 7.107168 5.410842 4.137896 28 C 7.392023 7.861213 9.489607 7.728450 5.999388 29 C 6.610250 7.125613 8.378062 6.688195 5.526299 30 C 7.576646 8.040147 9.494507 7.752504 6.331614 31 C 8.953595 9.362288 10.795230 9.062169 7.744693 32 H 1.093029 2.828542 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480847 4.169037 2.592962 34 H 2.786101 1.089042 2.835048 4.261512 3.162504 35 H 2.176583 4.217782 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454339 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776283 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107972 3.433495 5.623899 6.488115 41 H 5.656270 5.730258 3.432539 5.424006 7.066266 42 H 5.137629 2.884464 3.975132 6.451675 5.662634 43 H 4.967915 5.527922 7.248502 5.805891 3.511769 44 H 6.536394 4.482737 5.100489 7.351443 7.021579 45 H 6.385559 6.903454 8.649483 6.957774 4.881149 46 H 4.593810 5.273577 6.268036 4.647672 3.731522 47 H 8.330714 8.757247 10.470518 8.704491 6.895203 48 H 7.070851 7.558953 8.626755 7.013489 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680701 6.871005 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762592 1.394954 8.206804 2.430562 0.000000 21 C 3.831795 4.349236 6.861149 4.598266 5.043216 22 C 6.704184 7.352442 1.374919 8.056452 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851857 1.474287 9.310645 9.222797 25 C 4.977848 4.408671 7.281853 5.662629 5.154035 26 C 9.169200 9.211055 2.517354 10.538336 10.579047 27 C 8.161402 7.638319 2.491395 9.467601 9.012803 28 C 10.367276 10.208165 3.789833 11.729516 11.589774 29 C 9.483913 8.808355 3.773553 10.773682 10.173391 30 C 10.516306 10.035227 4.287115 11.844348 11.413244 31 C 11.863629 11.254689 5.718565 13.177652 12.623594 32 H 2.750826 3.875433 4.322200 3.984550 4.844171 33 H 4.150742 4.513162 3.658227 5.485832 5.770678 34 H 2.899365 4.129816 4.834597 4.175189 5.123726 35 H 4.566084 3.870116 4.130723 5.587194 5.018636 36 H 3.364529 3.039548 5.372607 4.150368 3.879087 37 H 4.545205 4.663272 4.312777 5.510254 5.607774 38 H 4.046134 2.921405 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757067 4.831608 7.138390 4.449287 5.403002 43 H 7.626120 8.394136 2.219609 8.966697 9.645444 44 H 5.868163 4.968288 7.983482 6.453227 5.624269 45 H 9.290627 9.600254 2.749768 10.661846 10.942288 46 H 7.405221 6.684983 2.681093 8.666572 8.047468 47 H 11.295341 11.235376 4.663590 12.666271 12.615803 48 H 9.823199 8.890539 4.640219 11.058990 10.223092 21 22 23 24 25 21 C 0.000000 22 C 6.943272 0.000000 23 C 5.129680 8.899950 0.000000 24 C 7.838013 2.544384 9.852490 0.000000 25 C 2.099180 7.726626 5.714473 7.954212 0.000000 26 C 8.876100 3.033919 11.155524 1.407321 9.063328 27 C 8.000329 3.787478 9.818087 1.406715 7.760742 28 C 9.906632 4.420349 12.263335 2.432154 9.877688 29 C 9.127231 4.971492 11.055109 2.432734 8.692498 30 C 10.027263 5.233430 12.225316 2.812986 9.714657 31 C 11.248502 6.641164 13.498373 4.244452 10.783614 32 H 4.989887 4.226943 4.861117 5.705576 6.084143 33 H 3.204545 3.880084 6.150117 4.678312 3.884411 34 H 2.655033 4.679129 5.114108 6.091200 4.152810 35 H 6.455540 4.891356 5.748530 4.940849 6.582662 36 H 6.208012 5.794530 4.341527 6.430584 6.653009 37 H 7.054593 4.629050 5.957301 5.383811 7.647054 38 H 3.702294 5.725619 5.152571 5.655939 3.169702 39 H 4.720239 7.343986 3.376347 7.484869 4.334144 40 H 5.112840 8.550704 2.165300 10.020198 6.412493 41 H 5.821094 9.491519 2.147115 9.899186 5.615940 42 H 1.080713 7.014690 5.213791 8.231832 3.158037 43 H 7.690948 1.079840 9.873144 2.951873 8.542334 44 H 3.144050 8.542338 6.316776 8.513393 1.081193 45 H 9.029437 2.735682 11.396964 2.167909 9.443789 46 H 7.406760 4.055218 8.918773 2.150463 7.063032 47 H 10.753433 5.077854 13.250804 3.414150 10.784065 48 H 9.450975 5.912808 11.208764 3.414996 8.789821 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831094 6.161126 8.101634 7.543376 8.420598 33 H 5.753366 4.995565 6.856354 6.231911 7.069854 34 H 7.117283 6.552361 8.335860 7.857652 8.670661 35 H 6.285437 4.731424 7.230522 5.922929 7.081692 36 H 7.730901 6.403194 8.795763 7.649535 8.767173 37 H 6.553124 5.577950 7.656469 6.836742 7.786989 38 H 6.978603 5.312451 7.832358 6.385497 7.580140 39 H 8.873591 7.092236 9.763111 8.169792 9.456229 40 H 11.188906 10.285993 12.429043 11.619615 12.634082 41 H 11.280997 9.559281 12.219605 10.642893 11.935722 42 H 9.202511 8.554653 10.313660 9.738121 10.564744 43 H 2.923182 4.331271 4.262511 5.333443 5.311710 44 H 9.619371 8.170172 10.320376 8.978569 10.031477 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878635 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387993 3.254227 0.000000 34 H 10.031706 2.624920 1.777966 0.000000 35 H 8.326677 3.063760 4.292386 4.775776 0.000000 36 H 10.050893 2.499894 4.736985 4.549433 1.775352 37 H 9.100966 2.477841 4.869307 4.902259 1.773629 38 H 8.746638 4.050811 2.622611 3.475646 3.514378 39 H 10.606824 4.337680 4.556466 4.591450 3.577255 40 H 13.994227 4.506889 6.160145 4.655521 6.453017 41 H 13.083705 5.824212 6.625322 6.122687 5.582493 42 H 11.832441 4.954353 3.585761 2.555315 6.887785 43 H 6.648930 5.159687 4.729041 5.469902 5.943498 44 H 11.001885 7.016997 4.781211 5.205404 7.182445 45 H 4.589112 6.864607 5.939454 7.127741 6.753366 46 H 4.603601 5.596115 4.530061 6.059634 3.866652 47 H 2.682143 8.978490 7.733244 9.167094 8.252069 48 H 2.681941 8.070451 6.730976 8.384477 6.132953 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204610 4.743215 2.432626 0.000000 40 H 4.947195 6.149318 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793206 2.499107 4.304669 42 H 6.468364 7.230106 4.530956 5.380164 4.748013 43 H 6.824801 5.582206 6.726560 8.406936 9.393010 44 H 7.344171 8.397199 3.696318 4.729462 7.238350 45 H 8.043084 6.771890 7.496774 9.374304 11.223498 46 H 5.570201 4.956972 4.420009 6.082496 9.537646 47 H 9.782662 8.574262 8.855703 10.817164 13.327615 48 H 7.892486 7.243410 6.476810 8.145944 11.963067 41 42 43 44 45 41 H 0.000000 42 H 6.270302 0.000000 43 H 10.538326 7.691000 0.000000 44 H 5.901106 4.174042 9.359508 0.000000 45 H 11.715503 9.233813 2.257727 10.081920 0.000000 46 H 8.546777 8.023673 4.805733 7.449157 4.302888 47 H 13.267666 11.113318 4.708616 11.232649 2.452931 48 H 10.588961 10.150399 6.355241 8.958015 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690369 0.0620773 0.0589373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2513292284 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2281. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3219 639. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3389 2507. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003346 -0.000002257 2 9 0.000000411 -0.000002846 -0.000000803 3 9 -0.000000180 0.000000805 -0.000000243 4 8 -0.000000237 0.000001542 0.000000643 5 7 -0.000000265 -0.000001219 0.000003187 6 7 0.000000098 -0.000000181 -0.000001373 7 7 -0.000000535 0.000000283 0.000004054 8 7 -0.000000489 -0.000001510 0.000005780 9 7 -0.000000453 0.000003441 0.000000018 10 6 -0.000000131 -0.000000048 0.000000146 11 6 0.000000246 -0.000000499 -0.000001816 12 6 0.000000090 -0.000001620 0.000001416 13 6 -0.000000100 0.000000139 0.000000061 14 6 0.000000196 0.000001104 -0.000003132 15 6 0.000000389 -0.000001017 -0.000001978 16 6 0.000000333 -0.000001174 -0.000000492 17 6 -0.000000249 0.000001809 0.000000411 18 6 0.000000470 -0.000001031 -0.000001556 19 6 0.000000106 -0.000001047 -0.000000555 20 6 -0.000000261 0.000002071 0.000000251 21 6 -0.000000116 -0.000002346 0.000004250 22 6 0.000000518 -0.000002756 -0.000002152 23 6 0.000000034 0.000000593 0.000000040 24 6 0.000000136 -0.000000098 -0.000001292 25 6 -0.000000521 0.000000006 0.000005531 26 6 0.000000295 -0.000000913 -0.000001538 27 6 -0.000000149 0.000001693 -0.000000741 28 6 0.000000042 -0.000000076 -0.000001092 29 6 -0.000000327 0.000002598 -0.000000396 30 6 -0.000000117 0.000001762 -0.000000618 31 6 -0.000000271 0.000002712 -0.000000328 32 1 0.000000505 -0.000001620 -0.000002284 33 1 0.000000020 -0.000001592 0.000001561 34 1 0.000000233 -0.000002856 0.000000970 35 1 0.000000018 0.000002211 -0.000002674 36 1 0.000000178 0.000001505 -0.000003160 37 1 0.000000405 0.000000712 -0.000004451 38 1 -0.000000394 0.000001631 0.000001920 39 1 -0.000000439 0.000002907 0.000000696 40 1 0.000000399 -0.000002168 -0.000000812 41 1 -0.000000505 0.000003327 0.000000562 42 1 0.000000010 -0.000003554 0.000003789 43 1 0.000000748 -0.000003750 -0.000002314 44 1 -0.000000892 0.000001071 0.000006612 45 1 0.000000513 -0.000002311 -0.000001922 46 1 -0.000000201 0.000002359 -0.000000589 47 1 0.000000255 -0.000000703 -0.000001316 48 1 -0.000000505 0.000003998 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006612 RMS 0.000001803 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 0.000000028 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 25 DE= 4.18D-11 DEPred=-1.29D-11 R=-3.24D+00 Trust test=-3.24D+00 RLast= 6.65D-05 DXMaxT set to 9.34D-02 ITU= -1 0 -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 --- 0.00047 0.00236 0.00277 0.00359 0.00516 Eigenvalues --- 0.00716 0.00962 0.01372 0.01414 0.01467 Eigenvalues --- 0.01725 0.01741 0.01861 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02249 0.02397 Eigenvalues --- 0.02443 0.02515 0.02908 0.03757 0.04007 Eigenvalues --- 0.04798 0.04911 0.05302 0.05502 0.05534 Eigenvalues --- 0.05618 0.05701 0.05857 0.06156 0.06964 Eigenvalues --- 0.07954 0.08237 0.08287 0.09409 0.12637 Eigenvalues --- 0.14313 0.15366 0.15577 0.15984 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16013 Eigenvalues --- 0.16016 0.16065 0.16122 0.16189 0.17102 Eigenvalues --- 0.17865 0.19030 0.19727 0.20169 0.21984 Eigenvalues --- 0.22392 0.22727 0.22942 0.23793 0.23977 Eigenvalues --- 0.24103 0.24289 0.24797 0.24966 0.24994 Eigenvalues --- 0.25089 0.25539 0.25755 0.25912 0.26439 Eigenvalues --- 0.26706 0.27450 0.28472 0.28798 0.30420 Eigenvalues --- 0.31117 0.31740 0.33254 0.34235 0.34428 Eigenvalues --- 0.34536 0.34673 0.34691 0.34829 0.35085 Eigenvalues --- 0.35335 0.35436 0.35456 0.35534 0.35551 Eigenvalues --- 0.35627 0.35654 0.35706 0.35916 0.36104 Eigenvalues --- 0.36284 0.40681 0.40948 0.41161 0.41277 Eigenvalues --- 0.41965 0.42475 0.44056 0.44271 0.45080 Eigenvalues --- 0.45619 0.46134 0.46357 0.46863 0.47097 Eigenvalues --- 0.47245 0.48026 0.48400 0.49226 0.50390 Eigenvalues --- 0.51244 0.53022 0.53674 0.54609 0.59473 Eigenvalues --- 0.63098 0.63963 1.25588 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-9.18344978D-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: 0.63856 0.36144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 -0.00000 0.00000 0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 -0.00000 0.00000 0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 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0.00000 0.00000 3.14099 D98 -0.00207 0.00000 -0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 -0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 -0.00000 0.00000 -0.00000 3.13819 D101 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D102 0.00607 0.00000 0.00000 0.00000 0.00000 0.00607 D103 0.00188 -0.00000 0.00000 0.00000 0.00000 0.00189 D104 -3.13605 0.00000 0.00000 0.00000 0.00000 -3.13605 D105 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D107 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D108 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D109 -0.00111 0.00000 -0.00000 0.00000 -0.00000 -0.00111 D110 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D111 3.13688 -0.00000 -0.00000 -0.00000 -0.00000 3.13688 D112 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D113 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D114 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D115 3.14013 -0.00000 -0.00000 0.00000 -0.00000 3.14013 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D119 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D120 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D122 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? 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=-2.661394D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779951 2.571980 2 9 0 -3.577648 -1.138823 1.743276 3 9 0 -7.049569 -1.127793 -1.420197 4 8 0 -0.882455 0.273928 -1.280063 5 7 0 -2.121938 2.064587 0.711950 6 7 0 1.551454 -1.020813 0.240451 7 7 0 -1.799099 2.770811 -0.408013 8 7 0 -3.447311 3.818484 0.734110 9 7 0 8.667673 0.998181 -1.656493 10 6 0 -1.573597 -0.217637 -0.146267 11 6 0 -0.893230 -1.575706 0.259516 12 6 0 -1.442875 0.809688 1.014336 13 6 0 -3.058479 -0.466942 -0.481466 14 6 0 -0.817690 -2.546797 -0.933193 15 6 0 0.479781 -1.401764 0.870060 16 6 0 -3.987514 -0.910661 0.465085 17 6 0 -3.547715 -0.259647 -1.777328 18 6 0 2.665923 -0.992446 1.062467 19 6 0 -5.327038 -1.140319 0.184432 20 6 0 -4.884690 -0.476019 -2.111361 21 6 0 -3.104839 2.705814 1.373191 22 6 0 2.426154 -1.373421 2.361609 23 6 0 -5.752073 -0.912952 -1.118860 24 6 0 3.960956 -0.571666 0.497350 25 6 0 -2.625165 3.807584 -0.348022 26 6 0 5.140709 -0.578148 1.264613 27 6 0 4.032412 -0.149803 -0.842714 28 6 0 6.350632 -0.176048 0.717146 29 6 0 5.237605 0.254266 -1.401649 30 6 0 6.408262 0.244503 -0.624011 31 6 0 7.654135 0.659970 -1.193471 32 1 0 -1.532852 -2.017390 1.027963 33 1 0 -0.384382 1.023906 1.174697 34 1 0 -1.873933 0.421697 1.936108 35 1 0 -0.168616 -2.145188 -1.712321 36 1 0 -1.810701 -2.718056 -1.355593 37 1 0 -0.414628 -3.508497 -0.604788 38 1 0 -1.072460 1.231326 -1.347527 39 1 0 -2.850938 0.073454 -2.536653 40 1 0 -6.007282 -1.482468 0.954554 41 1 0 -5.250659 -0.312045 -3.118259 42 1 0 -3.526629 2.336847 2.297256 43 1 0 3.115650 -1.435956 3.190307 44 1 0 -2.626689 4.576448 -1.108170 45 1 0 5.120296 -0.902628 2.299079 46 1 0 3.127623 -0.142526 -1.438079 47 1 0 7.252162 -0.186619 1.319614 48 1 0 5.278734 0.578049 -2.435875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466410 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665607 4.289580 6.325958 0.000000 5 N 5.154566 3.666682 6.246510 2.951421 0.000000 6 N 2.575306 5.346036 8.760525 3.148370 4.820354 7 N 6.013312 4.803802 6.617481 2.799130 1.362825 8 N 7.242683 5.060661 6.487137 4.816560 2.198468 9 N 9.384243 12.886935 15.862134 9.584946 11.097857 10 C 3.910838 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397075 2.406567 3.868611 12 C 3.742104 2.980823 6.412160 2.421853 1.458539 13 C 5.065555 2.381268 4.152919 2.433459 2.951269 14 C 3.921280 4.094294 6.409919 2.842710 5.066795 15 C 1.766468 4.158651 7.874735 3.047402 4.336995 16 C 5.269988 1.361550 3.602445 3.753688 3.520428 17 C 6.310292 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282285 10.028595 4.436455 5.691390 19 C 6.573570 2.343152 2.354167 4.888676 4.563153 20 C 7.452722 4.123820 2.364153 4.155882 4.696655 21 C 6.043847 3.891240 6.169315 4.229990 1.347036 22 C 1.723907 6.040117 10.205475 5.188683 5.935185 23 C 7.538890 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661889 11.190081 5.228084 6.633060 25 C 7.157811 5.454144 6.714376 4.048761 2.101147 26 C 4.723135 8.749470 12.494526 6.593931 7.748260 27 C 4.999919 8.098056 11.140029 4.952448 6.722835 28 C 6.100978 10.027493 13.602920 7.517238 8.763841 29 C 6.319791 9.462554 12.364670 6.121300 7.868127 30 C 6.794779 10.355483 13.551026 7.320234 8.823933 31 C 8.222167 11.747897 14.813723 8.545753 10.058587 32 H 2.777856 2.337679 6.100740 3.316645 4.136354 33 H 3.336628 3.898413 7.469136 2.614649 2.077559 34 H 3.494417 2.318415 6.360260 3.368771 2.063773 35 H 4.399845 4.957360 6.961892 2.559010 5.235910 36 H 4.789114 3.901162 5.475294 3.133578 5.219700 37 H 3.803839 4.597113 7.096131 3.870606 5.975614 38 H 5.272891 4.631051 6.426239 0.978399 2.457066 39 H 6.527017 4.507273 4.507546 2.343957 3.879365 40 H 6.968253 2.577459 2.617555 5.860229 5.266532 41 H 8.408997 5.207403 2.604791 4.775304 5.487055 42 H 5.952655 3.519912 6.183388 4.903519 2.135528 43 H 2.455670 6.854373 11.166171 6.236406 6.769666 44 H 8.089805 6.457506 7.224790 4.645813 3.142778 45 H 4.452008 8.718884 12.727503 7.087141 7.985818 46 H 4.934353 7.488276 10.224789 4.034741 6.087024 47 H 6.797184 10.879843 14.592186 8.552335 9.659759 48 H 7.142859 9.942256 12.487135 6.276038 8.178541 6 7 8 9 10 6 N 0.000000 7 N 5.101287 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636445 10.688977 12.666568 0.000000 10 C 3.249706 3.008352 4.536093 10.423176 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593833 2.448668 3.626175 10.459064 1.555469 13 C 4.698875 3.474834 4.471430 11.875601 1.542526 14 C 3.052689 5.432856 7.086015 10.151952 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544615 4.370891 4.767494 12.972992 2.584768 17 C 5.536454 3.757173 4.790464 12.280571 2.561106 18 C 1.385119 6.021697 7.786174 6.883047 4.476036 19 C 6.879758 5.300403 5.331533 14.276348 3.879307 20 C 6.873992 4.792095 5.348413 13.639894 3.858975 21 C 6.070578 2.209495 1.328061 12.275464 3.633183 22 C 2.321367 6.534388 8.006387 7.792701 4.860380 23 C 7.429729 5.449900 5.579597 14.555774 4.346155 24 C 2.464433 6.720869 8.614633 5.408941 5.583087 25 C 6.411230 1.326983 1.359063 11.710382 4.165201 26 C 3.758671 7.885058 9.662604 4.843258 6.870405 27 C 2.843774 6.536472 8.612777 4.844146 5.649511 28 C 4.896220 8.738883 10.580939 3.518758 7.971237 29 C 4.232023 7.538933 9.627714 3.519051 6.941984 30 C 5.092828 8.590091 10.571195 2.595956 8.009487 31 C 6.490290 9.717830 11.701875 1.164489 9.328337 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966674 2.749195 4.169571 9.484513 2.168089 34 H 4.085262 3.319464 3.931728 11.151886 2.198917 35 H 2.834815 5.341043 7.231891 9.378907 2.853410 36 H 4.090486 5.570072 7.054906 11.121928 2.787612 37 H 3.281536 6.433132 8.042043 10.193352 3.518978 38 H 3.805093 1.944404 4.082465 9.747821 1.947731 39 H 5.318909 3.593495 5.007874 11.589142 2.725854 40 H 7.606416 6.136430 5.890852 15.110443 4.740165 41 H 7.619188 5.363087 5.929087 14.056081 4.728893 42 H 6.425828 3.239006 2.155218 12.888955 4.038629 43 H 3.364625 7.402672 8.758682 7.761537 5.882692 44 H 7.113719 2.106051 2.154513 11.860323 5.001750 45 H 4.121717 8.288578 9.906661 5.643005 7.159409 46 H 2.464378 5.815596 7.977328 5.660483 4.876053 47 H 5.861616 9.677625 11.439511 3.502090 8.946720 48 H 4.859186 7.682197 9.833265 3.502692 7.268416 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512417 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486894 5.952198 4.305139 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823807 2.447792 4.713458 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642251 6.243876 4.770226 2.452324 23 C 5.093871 5.107563 2.803684 5.201160 6.559783 24 C 4.962639 5.601500 7.088125 5.364984 3.598132 25 C 5.687575 3.498744 4.298504 6.632311 6.185606 26 C 6.197884 6.732927 8.383785 6.648943 4.749554 27 C 5.245003 5.860718 7.107166 5.410846 4.137896 28 C 7.392023 7.861217 9.489608 7.728448 5.999388 29 C 6.610250 7.125607 8.378060 6.688198 5.526299 30 C 7.576646 8.040147 9.494507 7.752505 6.331614 31 C 8.953595 9.362286 10.795229 9.062169 7.744692 32 H 1.093029 2.828542 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480847 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217782 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809303 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433495 5.623899 6.488115 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137631 2.884464 3.975134 6.451676 5.662634 43 H 4.967916 5.527921 7.248502 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351443 7.021579 45 H 6.385558 6.903463 8.649487 6.957769 4.881149 46 H 4.593810 5.273566 6.268031 4.647680 3.731522 47 H 8.330714 8.757254 10.470520 8.704487 6.895203 48 H 7.070851 7.558944 8.626752 7.013494 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831797 4.349237 6.861149 4.598267 5.043217 22 C 6.704185 7.352442 1.374919 8.056453 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851857 1.474287 9.310645 9.222797 25 C 4.977848 4.408670 7.281853 5.662629 5.154034 26 C 9.169202 9.211056 2.517354 10.538338 10.579048 27 C 8.161400 7.638317 2.491395 9.467600 9.012801 28 C 10.367277 10.208166 3.789832 11.729517 11.589775 29 C 9.483911 8.808353 3.773553 10.773681 10.173389 30 C 10.516306 10.035227 4.287114 11.844348 11.413243 31 C 11.863628 11.254688 5.718565 13.177651 12.623593 32 H 2.750826 3.875434 4.322200 3.984551 4.844171 33 H 4.150742 4.513162 3.658228 5.485831 5.770678 34 H 2.899364 4.129816 4.834599 4.175188 5.123725 35 H 4.566084 3.870116 4.130723 5.587195 5.018636 36 H 3.364529 3.039548 5.372607 4.150368 3.879087 37 H 4.545205 4.663272 4.312777 5.510254 5.607774 38 H 4.046135 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757070 4.831610 7.138389 4.449290 5.403004 43 H 7.626120 8.394136 2.219608 8.966698 9.645444 44 H 5.868163 4.968287 7.983482 6.453226 5.624268 45 H 9.290630 9.600257 2.749768 10.661849 10.942290 46 H 7.405217 6.684979 2.681093 8.666569 8.047464 47 H 11.295343 11.235378 4.663590 12.666273 12.615804 48 H 9.823196 8.890535 4.640219 11.058987 10.223089 21 22 23 24 25 21 C 0.000000 22 C 6.943271 0.000000 23 C 5.129682 8.899950 0.000000 24 C 7.838012 2.544384 9.852490 0.000000 25 C 2.099180 7.726626 5.714473 7.954212 0.000000 26 C 8.876106 3.033919 11.155525 1.407321 9.063336 27 C 8.000320 3.787478 9.818085 1.406715 7.760732 28 C 9.906636 4.420349 12.263336 2.432154 9.877694 29 C 9.127222 4.971492 11.055107 2.432734 8.692488 30 C 10.027260 5.233430 12.225315 2.812986 9.714655 31 C 11.248500 6.641163 13.498373 4.244452 10.783611 32 H 4.989888 4.226942 4.861117 5.705576 6.084144 33 H 3.204544 3.880084 6.150117 4.678313 3.884411 34 H 2.655033 4.679129 5.114107 6.091201 4.152810 35 H 6.455541 4.891356 5.748530 4.940849 6.582662 36 H 6.208013 5.794530 4.341527 6.430584 6.653009 37 H 7.054594 4.629050 5.957302 5.383811 7.647054 38 H 3.702295 5.725618 5.152571 5.655938 3.169702 39 H 4.720240 7.343986 3.376347 7.484869 4.334144 40 H 5.112841 8.550704 2.165300 10.020198 6.412493 41 H 5.821095 9.491519 2.147115 9.899186 5.615939 42 H 1.080713 7.014689 5.213793 8.231831 3.158037 43 H 7.690946 1.079840 9.873144 2.951873 8.542333 44 H 3.144050 8.542338 6.316775 8.513392 1.081193 45 H 9.029450 2.735682 11.396966 2.167909 9.443803 46 H 7.406744 4.055218 8.918770 2.150463 7.063014 47 H 10.753442 5.077854 13.250806 3.414150 10.784075 48 H 9.450961 5.912808 11.208761 3.414996 8.789804 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831094 6.161126 8.101634 7.543376 8.420598 33 H 5.753372 4.995558 6.856358 6.231905 7.069853 34 H 7.117289 6.552356 8.335864 7.857648 8.670661 35 H 6.285435 4.731428 7.230520 5.922932 7.081693 36 H 7.730898 6.403197 8.795761 7.649538 8.767173 37 H 6.553120 5.577956 7.656466 6.836747 7.786990 38 H 6.978606 5.312445 7.832360 6.385491 7.580138 39 H 8.873593 7.092234 9.763112 8.169789 9.456228 40 H 11.188907 10.285991 12.429044 11.619613 12.634082 41 H 11.280998 9.559280 12.219606 10.642891 11.935722 42 H 9.202516 8.554644 10.313665 9.738113 10.564742 43 H 2.923183 4.331270 4.262511 5.333442 5.311710 44 H 9.619379 8.170162 10.320382 8.978558 10.031475 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878635 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387993 3.254227 0.000000 34 H 10.031706 2.624921 1.777967 0.000000 35 H 8.326677 3.063760 4.292386 4.775776 0.000000 36 H 10.050893 2.499894 4.736985 4.549433 1.775352 37 H 9.100967 2.477841 4.869307 4.902259 1.773629 38 H 8.746636 4.050811 2.622612 3.475646 3.514378 39 H 10.606823 4.337680 4.556466 4.591449 3.577254 40 H 13.994226 4.506889 6.160144 4.655520 6.453017 41 H 13.083704 5.824212 6.625322 6.122686 5.582493 42 H 11.832438 4.954355 3.585760 2.555315 6.887786 43 H 6.648929 5.159687 4.729041 5.469902 5.943498 44 H 11.001883 7.016997 4.781211 5.205404 7.182445 45 H 4.589112 6.864606 5.939465 7.127750 6.753360 46 H 4.603601 5.596116 4.530049 6.059624 3.866660 47 H 2.682143 8.978489 7.733251 9.167100 8.252065 48 H 2.681941 8.070452 6.730966 8.384470 6.132958 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204610 4.743214 2.432627 0.000000 40 H 4.947196 6.149318 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793207 2.499107 4.304669 42 H 6.468366 7.230107 4.530956 5.380166 4.748016 43 H 6.824802 5.582207 6.726559 8.406936 9.393010 44 H 7.344171 8.397198 3.696318 4.729461 7.238349 45 H 8.043080 6.771882 7.496781 9.374306 11.223500 46 H 5.570207 4.956983 4.419996 6.082492 9.537643 47 H 9.782658 8.574257 8.855707 10.817166 13.327616 48 H 7.892491 7.243419 6.476800 8.145940 11.963064 41 42 43 44 45 41 H 0.000000 42 H 6.270304 0.000000 43 H 10.538326 7.690999 0.000000 44 H 5.901105 4.174042 9.359507 0.000000 45 H 11.715505 9.233825 2.257728 10.081934 0.000000 46 H 8.546774 8.023658 4.805732 7.449138 4.302888 47 H 13.267667 11.113326 4.708617 11.232660 2.452931 48 H 10.588958 10.150386 6.355240 8.957997 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620773 0.0589373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2513564184 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 365 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 756. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 3315 2886. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000733 -0.000003303 -0.000002297 2 9 0.000000386 -0.000002828 -0.000000920 3 9 -0.000000263 0.000000795 -0.000000268 4 8 -0.000000265 0.000001546 0.000000636 5 7 -0.000000272 -0.000001004 0.000003030 6 7 0.000000328 -0.000000072 -0.000001517 7 7 -0.000000643 0.000000267 0.000004276 8 7 -0.000000691 -0.000001323 0.000005886 9 7 -0.000000297 0.000003488 -0.000000058 10 6 -0.000000258 -0.000000073 0.000000181 11 6 0.000000166 -0.000000467 -0.000001869 12 6 0.000000016 -0.000001564 0.000001427 13 6 -0.000000210 0.000000074 0.000000093 14 6 0.000000183 0.000001093 -0.000003121 15 6 0.000000158 -0.000001132 -0.000001786 16 6 0.000000409 -0.000001130 -0.000000637 17 6 0.000000016 0.000001800 0.000000697 18 6 0.000000545 -0.000001021 -0.000001465 19 6 0.000000306 -0.000001042 -0.000000420 20 6 -0.000000286 0.000002095 0.000000123 21 6 0.000000021 -0.000002688 0.000004351 22 6 0.000000541 -0.000002750 -0.000002237 23 6 -0.000000034 0.000000550 0.000000137 24 6 0.000000140 -0.000000108 -0.000001271 25 6 -0.000000250 -0.000000162 0.000005293 26 6 0.000000165 -0.000000913 -0.000001575 27 6 -0.000000150 0.000001642 -0.000000632 28 6 0.000000080 -0.000000035 -0.000001138 29 6 -0.000000273 0.000002594 -0.000000410 30 6 0.000000027 0.000001797 -0.000000675 31 6 -0.000000601 0.000002606 -0.000000159 32 1 0.000000521 -0.000001606 -0.000002306 33 1 0.000000014 -0.000001613 0.000001559 34 1 0.000000281 -0.000002833 0.000000944 35 1 0.000000027 0.000002215 -0.000002687 36 1 0.000000199 0.000001512 -0.000003151 37 1 0.000000414 0.000000705 -0.000004444 38 1 -0.000000394 0.000001625 0.000001906 39 1 -0.000000463 0.000002916 0.000000657 40 1 0.000000367 -0.000002165 -0.000000850 41 1 -0.000000529 0.000003334 0.000000516 42 1 0.000000001 -0.000003521 0.000003776 43 1 0.000000711 -0.000003767 -0.000002336 44 1 -0.000000912 0.000001111 0.000006610 45 1 0.000000513 -0.000002279 -0.000001930 46 1 -0.000000208 0.000002342 -0.000000610 47 1 0.000000237 -0.000000680 -0.000001319 48 1 -0.000000504 0.000003971 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006610 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000062 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 26 DE= -3.59D-11 DEPred=-2.66D-12 R= 1.35D+01 Trust test= 1.35D+01 RLast= 2.47D-05 DXMaxT set to 9.34D-02 ITU= 0 -1 0 -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 --- 0.00037 0.00240 0.00317 0.00352 0.00523 Eigenvalues --- 0.00708 0.00961 0.01379 0.01408 0.01467 Eigenvalues --- 0.01722 0.01741 0.01863 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02116 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02165 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02250 0.02399 Eigenvalues --- 0.02443 0.02524 0.02908 0.03749 0.04105 Eigenvalues --- 0.04793 0.04947 0.05308 0.05507 0.05609 Eigenvalues --- 0.05618 0.05722 0.05850 0.06179 0.06980 Eigenvalues --- 0.07901 0.08237 0.08301 0.09412 0.12729 Eigenvalues --- 0.14263 0.15341 0.15758 0.15977 0.15998 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16009 Eigenvalues --- 0.16020 0.16063 0.16132 0.16199 0.17100 Eigenvalues --- 0.17866 0.19015 0.19701 0.20233 0.21984 Eigenvalues --- 0.22410 0.22731 0.23076 0.23844 0.23995 Eigenvalues --- 0.24094 0.24298 0.24795 0.24968 0.24993 Eigenvalues --- 0.25095 0.25531 0.25759 0.25931 0.26491 Eigenvalues --- 0.26762 0.27443 0.28452 0.28833 0.30509 Eigenvalues --- 0.31174 0.31786 0.32738 0.34261 0.34422 Eigenvalues --- 0.34535 0.34675 0.34683 0.34832 0.35060 Eigenvalues --- 0.35317 0.35437 0.35458 0.35537 0.35541 Eigenvalues --- 0.35633 0.35658 0.35729 0.35920 0.36103 Eigenvalues --- 0.36153 0.40670 0.41014 0.41161 0.41367 Eigenvalues --- 0.41968 0.42472 0.43852 0.44183 0.44982 Eigenvalues --- 0.45632 0.46141 0.46337 0.46777 0.47084 Eigenvalues --- 0.47218 0.48047 0.48374 0.49281 0.50528 Eigenvalues --- 0.51234 0.53066 0.53694 0.54623 0.59258 Eigenvalues --- 0.63247 0.63615 1.25612 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-3.17588278D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.39343 0.60657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000594 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 -0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 -0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 -0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 -0.00000 0.00000 0.00000 2.67568 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 0.00000 -0.00000 0.00000 0.00000 2.50967 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97109 -0.00000 -0.00000 0.00000 0.00000 2.97109 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 0.00000 -0.00000 0.00000 0.00000 2.85854 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 0.00000 0.00000 -0.00000 0.00000 2.06112 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 0.00000 -0.00000 0.00000 0.00000 2.06593 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62211 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 0.00000 0.00000 0.00000 0.00000 2.62405 R46 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 -0.00000 0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R50 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70508 -0.00000 0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 0.00000 0.00000 -0.00000 -0.00000 1.55793 A2 1.87564 0.00000 -0.00000 0.00000 0.00000 1.87564 A3 2.10127 -0.00000 -0.00000 0.00000 -0.00000 2.10127 A4 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A5 2.27512 -0.00000 0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 0.00000 -0.00000 0.00000 0.00000 1.96261 A7 1.79287 0.00000 -0.00000 0.00000 0.00000 1.79287 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 0.00000 -0.00000 0.00000 0.00000 1.93049 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91033 -0.00000 -0.00000 -0.00000 -0.00000 1.91033 A14 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A15 1.94555 0.00000 0.00000 -0.00000 0.00000 1.94555 A16 1.97973 -0.00000 0.00000 0.00000 0.00000 1.97973 A17 1.85175 -0.00000 -0.00000 0.00000 -0.00000 1.85175 A18 1.91836 0.00000 -0.00000 0.00000 0.00000 1.91836 A19 1.89485 0.00000 -0.00000 -0.00000 -0.00000 1.89485 A20 1.86906 -0.00000 0.00000 -0.00000 -0.00000 1.86906 A21 1.95458 0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88916 -0.00000 0.00000 -0.00000 -0.00000 1.88916 A23 1.87310 -0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89722 0.00000 -0.00000 0.00000 0.00000 1.89722 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90639 -0.00000 -0.00000 -0.00000 -0.00000 1.90639 A27 2.14559 -0.00000 0.00000 -0.00000 -0.00000 2.14559 A28 2.10994 0.00000 -0.00000 0.00000 0.00000 2.10994 A29 2.02765 0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91789 0.00000 -0.00000 0.00000 0.00000 1.91789 A33 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A34 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A38 2.19749 0.00000 -0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 -0.00000 -0.00000 2.08124 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 -0.00000 0.00000 0.00000 2.16136 A42 2.13340 -0.00000 0.00000 -0.00000 -0.00000 2.13340 A43 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A44 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A45 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A46 2.07731 -0.00000 0.00000 0.00000 0.00000 2.07731 A47 2.20739 0.00000 -0.00000 0.00000 0.00000 2.20739 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12529 -0.00000 -0.00000 0.00000 0.00000 2.12529 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12073 0.00000 -0.00000 0.00000 0.00000 2.12073 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92919 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.973221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764127 -1.779947 2.571977 2 9 0 -3.577645 -1.138825 1.743275 3 9 0 -7.049570 -1.127795 -1.420193 4 8 0 -0.882458 0.273931 -1.280064 5 7 0 -2.121940 2.064587 0.711951 6 7 0 1.551456 -1.020812 0.240449 7 7 0 -1.799104 2.770812 -0.408011 8 7 0 -3.447315 3.818483 0.734115 9 7 0 8.667678 0.998172 -1.656491 10 6 0 -1.573598 -0.217635 -0.146269 11 6 0 -0.893229 -1.575704 0.259512 12 6 0 -1.442875 0.809689 1.014336 13 6 0 -3.058480 -0.466941 -0.481466 14 6 0 -0.817688 -2.546793 -0.933198 15 6 0 0.479781 -1.401762 0.870057 16 6 0 -3.987513 -0.910662 0.465085 17 6 0 -3.547717 -0.259645 -1.777327 18 6 0 2.665924 -0.992444 1.062465 19 6 0 -5.327037 -1.140322 0.184433 20 6 0 -4.884692 -0.476019 -2.111359 21 6 0 -3.104840 2.705813 1.373194 22 6 0 2.426153 -1.373418 2.361608 23 6 0 -5.752074 -0.912953 -1.118857 24 6 0 3.960957 -0.571666 0.497350 25 6 0 -2.625171 3.807584 -0.348019 26 6 0 5.140708 -0.578141 1.264617 27 6 0 4.032416 -0.149812 -0.842717 28 6 0 6.350632 -0.176043 0.717150 29 6 0 5.237610 0.254254 -1.401651 30 6 0 6.408265 0.244499 -0.624010 31 6 0 7.654139 0.659963 -1.193469 32 1 0 -1.532851 -2.017390 1.027958 33 1 0 -0.384382 1.023907 1.174696 34 1 0 -1.873932 0.421696 1.936108 35 1 0 -0.168615 -2.145182 -1.712325 36 1 0 -1.810699 -2.718052 -1.355599 37 1 0 -0.414626 -3.508493 -0.604795 38 1 0 -1.072463 1.231329 -1.347528 39 1 0 -2.850942 0.073458 -2.536653 40 1 0 -6.007279 -1.482473 0.954556 41 1 0 -5.250663 -0.312044 -3.118257 42 1 0 -3.526629 2.336845 2.297260 43 1 0 3.115648 -1.435954 3.190307 44 1 0 -2.626696 4.576449 -1.108166 45 1 0 5.120293 -0.902612 2.299085 46 1 0 3.127630 -0.142540 -1.438085 47 1 0 7.252160 -0.186608 1.319621 48 1 0 5.278742 0.578030 -2.435879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466404 0.000000 3 F 8.798669 4.697011 0.000000 4 O 4.665606 4.289580 6.325958 0.000000 5 N 5.154563 3.666682 6.246510 2.951421 0.000000 6 N 2.575306 5.346035 8.760526 3.148373 4.820356 7 N 6.013310 4.803801 6.617481 2.799130 1.362825 8 N 7.242679 5.060661 6.487137 4.816560 2.198468 9 N 9.384243 12.886935 15.862139 9.584953 11.097865 10 C 3.910836 2.904336 5.695397 1.415911 2.499151 11 C 2.852375 3.098145 6.397074 2.406567 3.868611 12 C 3.742101 2.980822 6.412160 2.421853 1.458539 13 C 5.065553 2.381267 4.152919 2.433459 2.951269 14 C 3.921281 4.094294 6.409919 2.842709 5.066795 15 C 1.766468 4.158648 7.874734 3.047403 4.336995 16 C 5.269984 1.361550 3.602446 3.753688 3.520428 17 C 6.310290 3.628841 3.625494 2.763256 3.692073 18 C 2.552571 6.282283 10.028595 4.436458 5.691391 19 C 6.573565 2.343152 2.354167 4.888676 4.563153 20 C 7.452720 4.123820 2.364153 4.155882 4.696655 21 C 6.043843 3.891240 6.169316 4.229990 1.347036 22 C 1.723907 6.040113 10.205473 5.188684 5.935183 23 C 7.538887 3.601522 1.349243 5.014763 5.039393 24 C 3.997968 7.661888 11.190083 5.228088 6.633063 25 C 7.157809 5.454144 6.714376 4.048760 2.101147 26 C 4.723134 8.749466 12.494527 6.593933 7.748258 27 C 4.999919 8.098057 11.140033 4.952456 6.722846 28 C 6.100978 10.027490 13.602921 7.517242 8.763841 29 C 6.319791 9.462556 12.364676 6.121307 7.868138 30 C 6.794779 10.355483 13.551031 7.320240 8.823939 31 C 8.222167 11.747897 14.813728 8.545760 10.058594 32 H 2.777856 2.337678 6.100738 3.316645 4.136354 33 H 3.336626 3.898413 7.469136 2.614649 2.077559 34 H 3.494413 2.318415 6.360260 3.368771 2.063773 35 H 4.399847 4.957360 6.961894 2.559010 5.235910 36 H 4.789115 3.901163 5.475295 3.133576 5.219700 37 H 3.803842 4.597113 7.096131 3.870606 5.975614 38 H 5.272890 4.631050 6.426240 0.978399 2.457066 39 H 6.527016 4.507273 4.507546 2.343958 3.879365 40 H 6.968248 2.577459 2.617555 5.860229 5.266532 41 H 8.408995 5.207403 2.604791 4.775305 5.487055 42 H 5.952649 3.519912 6.183389 4.903519 2.135528 43 H 2.455670 6.854368 11.166169 6.236407 6.769664 44 H 8.089803 6.457505 7.224789 4.645813 3.142778 45 H 4.452007 8.718878 12.727501 7.087141 7.985812 46 H 4.934354 7.488280 10.224795 4.034751 6.087039 47 H 6.797184 10.879839 14.592186 8.552337 9.659757 48 H 7.142860 9.942259 12.487143 6.276047 8.178556 6 7 8 9 10 6 N 0.000000 7 N 5.101290 0.000000 8 N 6.974968 2.262447 0.000000 9 N 7.636445 10.688988 12.666578 0.000000 10 C 3.249708 3.008351 4.536093 10.423181 0.000000 11 C 2.506941 4.489811 5.987141 10.084982 1.572232 12 C 3.593835 2.448668 3.626175 10.459069 1.555469 13 C 4.698876 3.474834 4.471430 11.875606 1.542525 14 C 3.052688 5.432855 7.086015 10.151951 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544616 4.370891 4.767495 12.972994 2.584768 17 C 5.536457 3.757173 4.790464 12.280578 2.561106 18 C 1.385119 6.021700 7.786175 6.883047 4.476037 19 C 6.879759 5.300403 5.331533 14.276351 3.879306 20 C 6.873994 4.792094 5.348413 13.639901 3.858975 21 C 6.070579 2.209495 1.328061 12.275472 3.633183 22 C 2.321367 6.534388 8.006385 7.792701 4.860380 23 C 7.429730 5.449900 5.579598 14.555779 4.346155 24 C 2.464433 6.720874 8.614637 5.408941 5.583089 25 C 6.411233 1.326982 1.359063 11.710394 4.165201 26 C 3.758671 7.885059 9.662602 4.843258 6.870405 27 C 2.843774 6.536485 8.612789 4.844146 5.649516 28 C 4.896220 8.738886 10.580939 3.518758 7.971238 29 C 4.232023 7.538947 9.627728 3.519051 6.941990 30 C 5.092828 8.590100 10.571203 2.595956 8.009491 31 C 6.490290 9.717841 11.701885 1.164489 9.328341 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966675 2.749195 4.169571 9.484518 2.168089 34 H 4.085262 3.319463 3.931727 11.151889 2.198917 35 H 2.834815 5.341042 7.231891 9.378905 2.853410 36 H 4.090486 5.570070 7.054906 11.121926 2.787612 37 H 3.281535 6.433131 8.042043 10.193348 3.518978 38 H 3.805096 1.944404 4.082465 9.747829 1.947731 39 H 5.318912 3.593495 5.007874 11.589150 2.725854 40 H 7.606415 6.136429 5.890852 15.110445 4.740165 41 H 7.619191 5.363086 5.929088 14.056089 4.728893 42 H 6.425829 3.239006 2.155218 12.888961 4.038629 43 H 3.364625 7.402672 8.758679 7.761537 5.882692 44 H 7.113722 2.106051 2.154513 11.860338 5.001750 45 H 4.121717 8.288574 9.906653 5.643005 7.159408 46 H 2.464378 5.815615 7.977346 5.660483 4.876061 47 H 5.861616 9.677625 11.439508 3.502090 8.946721 48 H 4.859186 7.682216 9.833284 3.502692 7.268423 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542973 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171613 3.120331 1.398553 3.831436 4.512416 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486895 5.952199 4.305139 2.232438 19 C 4.455765 4.424702 2.458295 4.854018 5.852997 20 C 4.770966 4.823807 2.447792 4.713458 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474928 22 C 3.934213 4.642249 6.243875 4.770227 2.452324 23 C 5.093870 5.107563 2.803684 5.201160 6.559782 24 C 4.962639 5.601502 7.088127 5.364983 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185607 26 C 6.197884 6.732925 8.383785 6.648945 4.749554 27 C 5.245003 5.860725 7.107171 5.410842 4.137896 28 C 7.392023 7.861217 9.489609 7.728448 5.999388 29 C 6.610250 7.125615 8.378065 6.688195 5.526300 30 C 7.576647 8.040150 9.494510 7.752503 6.331614 31 C 8.953596 9.362291 10.795233 9.062168 7.744693 32 H 1.093029 2.828543 2.647602 2.153569 2.110597 33 H 2.802582 1.091793 3.480847 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162504 35 H 2.176583 4.217781 3.561296 1.090700 2.764379 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809302 3.776283 39 H 3.790899 3.890271 2.135157 3.683870 4.987551 40 H 5.161907 5.107971 3.433494 5.623900 6.488113 41 H 5.656270 5.730257 3.432539 5.424007 7.066267 42 H 5.137631 2.884464 3.975135 6.451677 5.662633 43 H 4.967916 5.527919 7.248500 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021580 45 H 6.385558 6.903457 8.649485 6.957772 4.881149 46 H 4.593811 5.273577 6.268038 4.647674 3.731522 47 H 8.330714 8.757251 10.470521 8.704489 6.895203 48 H 7.070851 7.558954 8.626759 7.013489 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376058 0.000000 18 C 6.680701 6.871007 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762591 1.394955 8.206806 2.430562 0.000000 21 C 3.831797 4.349238 6.861150 4.598268 5.043218 22 C 6.704182 7.352442 1.374919 8.056450 8.617495 23 C 2.371193 2.391565 8.696389 1.389575 1.388641 24 C 7.955761 7.851860 1.474287 9.310646 9.222800 25 C 4.977848 4.408670 7.281855 5.662629 5.154034 26 C 9.169200 9.211058 2.517354 10.538336 10.579050 27 C 8.161403 7.638323 2.491395 9.467603 9.012807 28 C 10.367277 10.208169 3.789832 11.729517 11.589778 29 C 9.483914 8.808360 3.773553 10.773685 10.173397 30 C 10.516307 10.035232 4.287114 11.844350 11.413249 31 C 11.863630 11.254695 5.718565 13.177654 12.623600 32 H 2.750825 3.875433 4.322200 3.984549 4.844170 33 H 4.150742 4.513162 3.658228 5.485831 5.770678 34 H 2.899364 4.129816 4.834597 4.175188 5.123725 35 H 4.566085 3.870117 4.130723 5.587196 5.018638 36 H 3.364530 3.039548 5.372607 4.150369 3.879087 37 H 4.545205 4.663272 4.312777 5.510254 5.607774 38 H 4.046134 2.921406 4.972803 5.106176 4.246359 39 H 3.357189 1.083065 6.672751 3.874096 2.149172 40 H 2.155460 3.874008 8.687705 1.082999 3.416575 41 H 3.846327 2.168147 8.978515 3.405824 1.083819 42 H 3.757071 4.831611 7.138389 4.449291 5.403005 43 H 7.626117 8.394136 2.219608 8.966694 9.645443 44 H 5.868163 4.968286 7.983485 6.453226 5.624267 45 H 9.290626 9.600257 2.749768 10.661845 10.942290 46 H 7.405222 6.684987 2.681093 8.666575 8.047472 47 H 11.295341 11.235381 4.663590 12.666271 12.615807 48 H 9.823201 8.890544 4.640219 11.058993 10.223098 21 22 23 24 25 21 C 0.000000 22 C 6.943269 0.000000 23 C 5.129682 8.899948 0.000000 24 C 7.838014 2.544383 9.852491 0.000000 25 C 2.099180 7.726625 5.714473 7.954217 0.000000 26 C 8.876103 3.033919 11.155526 1.407321 9.063335 27 C 8.000330 3.787478 9.818090 1.406715 7.760746 28 C 9.906636 4.420348 12.263338 2.432154 9.877697 29 C 9.127233 4.971492 11.055113 2.432734 8.692504 30 C 10.027266 5.233430 12.225319 2.812986 9.714665 31 C 11.248507 6.641163 13.498377 4.244452 10.783623 32 H 4.989889 4.226942 4.861115 5.705576 6.084144 33 H 3.204544 3.880083 6.150116 4.678315 3.884411 34 H 2.655032 4.679126 5.114107 6.091201 4.152810 35 H 6.455541 4.891357 5.748532 4.940848 6.582661 36 H 6.208013 5.794531 4.341528 6.430584 6.653008 37 H 7.054594 4.629051 5.957301 5.383809 7.647054 38 H 3.702295 5.725619 5.152572 5.655943 3.169702 39 H 4.720240 7.343987 3.376347 7.484874 4.334143 40 H 5.112842 8.550700 2.165300 10.020197 6.412493 41 H 5.821095 9.491519 2.147115 9.899190 5.615939 42 H 1.080713 7.014685 5.213794 8.231832 3.158037 43 H 7.690943 1.079840 9.873141 2.951873 8.542332 44 H 3.144050 8.542338 6.316775 8.513399 1.081193 45 H 9.029441 2.735681 11.396964 2.167909 9.443797 46 H 7.406759 4.055218 8.918777 2.150463 7.063033 47 H 10.753438 5.077854 13.250807 3.414149 10.784075 48 H 9.450977 5.912808 11.208769 3.414996 8.789825 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831093 6.161126 8.101633 7.543376 8.420598 33 H 5.753370 4.995566 6.856358 6.231912 7.069857 34 H 7.117285 6.552361 8.335862 7.857653 8.670663 35 H 6.285436 4.731425 7.230521 5.922929 7.081691 36 H 7.730900 6.403194 8.795761 7.649535 8.767172 37 H 6.553121 5.577950 7.656466 6.836741 7.786987 38 H 6.978609 5.312455 7.832364 6.385502 7.580146 39 H 8.873596 7.092242 9.763117 8.169798 9.456235 40 H 11.188904 10.285993 12.429042 11.619616 12.634083 41 H 11.281001 9.559287 12.219610 10.642899 11.935729 42 H 9.202512 8.554653 10.313662 9.738122 10.564746 43 H 2.923182 4.331270 4.262511 5.333442 5.311710 44 H 9.619380 8.170177 10.320386 8.978576 10.031487 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878635 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.387997 3.254229 0.000000 34 H 10.031708 2.624922 1.777966 0.000000 35 H 8.326676 3.063760 4.292386 4.775776 0.000000 36 H 10.050892 2.499894 4.736985 4.549434 1.775352 37 H 9.100963 2.477841 4.869307 4.902259 1.773629 38 H 8.746644 4.050811 2.622611 3.475646 3.514377 39 H 10.606831 4.337680 4.556466 4.591450 3.577256 40 H 13.994227 4.506887 6.160144 4.655520 6.453018 41 H 13.083712 5.824211 6.625322 6.122686 5.582495 42 H 11.832443 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159686 4.729039 5.469898 5.943499 44 H 11.001896 7.016997 4.781211 5.205404 7.182444 45 H 4.589112 6.864606 5.939459 7.127743 6.753364 46 H 4.603601 5.596116 4.530060 6.059633 3.866653 47 H 2.682143 8.978489 7.733249 9.167096 8.252067 48 H 2.681941 8.070451 6.730976 8.384477 6.132953 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842553 0.000000 39 H 3.204609 4.743214 2.432627 0.000000 40 H 4.947197 6.149318 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793207 2.499107 4.304669 42 H 6.468367 7.230108 4.530957 5.380166 4.748017 43 H 6.824802 5.582208 6.726560 8.406937 9.393005 44 H 7.344169 8.397198 3.696318 4.729461 7.238349 45 H 8.043082 6.771887 7.496780 9.374308 11.223496 46 H 5.570202 4.956973 4.420011 6.082502 9.537647 47 H 9.782660 8.574258 8.855709 10.817170 13.327614 48 H 7.892486 7.243410 6.476814 8.145951 11.963069 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538325 7.690994 0.000000 44 H 5.901104 4.174042 9.359507 0.000000 45 H 11.715506 9.233815 2.257727 10.081930 0.000000 46 H 8.546783 8.023672 4.805733 7.449159 4.302888 47 H 13.267671 11.113321 4.708616 11.232661 2.452931 48 H 10.588968 10.150399 6.355240 8.958021 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690371 0.0620772 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2512795801 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 3399 442. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 594. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000656 -0.000003323 -0.000002315 2 9 0.000000451 -0.000002871 -0.000000677 3 9 0.000000004 0.000000832 -0.000000169 4 8 -0.000000232 0.000001508 0.000000600 5 7 -0.000000202 -0.000001411 0.000003278 6 7 -0.000000016 -0.000000169 -0.000001409 7 7 -0.000000393 0.000000282 0.000003973 8 7 -0.000000337 -0.000001596 0.000005689 9 7 -0.000000539 0.000003410 0.000000052 10 6 0.000000123 -0.000000012 0.000000113 11 6 0.000000316 -0.000000539 -0.000001765 12 6 0.000000082 -0.000001578 0.000001413 13 6 0.000000066 0.000000212 -0.000000067 14 6 0.000000235 0.000001090 -0.000003143 15 6 0.000000520 -0.000000997 -0.000001963 16 6 0.000000122 -0.000001260 -0.000000287 17 6 -0.000000468 0.000001813 0.000000155 18 6 0.000000223 -0.000001037 -0.000001689 19 6 0.000000054 -0.000001056 -0.000000569 20 6 -0.000000268 0.000002030 0.000000402 21 6 -0.000000262 -0.000002078 0.000004129 22 6 0.000000559 -0.000002798 -0.000002004 23 6 -0.000000032 0.000000642 -0.000000243 24 6 0.000000161 -0.000000091 -0.000001311 25 6 -0.000000821 0.000000141 0.000005750 26 6 0.000000383 -0.000000924 -0.000001457 27 6 -0.000000136 0.000001730 -0.000000857 28 6 0.000000112 -0.000000051 -0.000001125 29 6 -0.000000296 0.000002599 -0.000000384 30 6 -0.000000224 0.000001734 -0.000000612 31 6 -0.000000109 0.000002766 -0.000000375 32 1 0.000000449 -0.000001619 -0.000002268 33 1 0.000000046 -0.000001632 0.000001544 34 1 0.000000225 -0.000002863 0.000001008 35 1 0.000000011 0.000002222 -0.000002665 36 1 0.000000150 0.000001502 -0.000003169 37 1 0.000000395 0.000000732 -0.000004438 38 1 -0.000000441 0.000001595 0.000001951 39 1 -0.000000419 0.000002914 0.000000730 40 1 0.000000379 -0.000002169 -0.000000815 41 1 -0.000000472 0.000003317 0.000000632 42 1 0.000000023 -0.000003586 0.000003807 43 1 0.000000769 -0.000003768 -0.000002271 44 1 -0.000000856 0.000001031 0.000006609 45 1 0.000000499 -0.000002309 -0.000001903 46 1 -0.000000228 0.000002343 -0.000000566 47 1 0.000000244 -0.000000694 -0.000001330 48 1 -0.000000501 0.000003986 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006609 RMS 0.000001803 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 0.000000041 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 27 DE= -1.41D-11 DEPred=-3.97D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 1.65D-05 DXMaxT set to 9.34D-02 ITU= 0 0 -1 0 -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 --- 0.00045 0.00235 0.00267 0.00342 0.00519 Eigenvalues --- 0.00713 0.00962 0.01377 0.01413 0.01468 Eigenvalues --- 0.01732 0.01742 0.01864 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02116 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02251 0.02396 Eigenvalues --- 0.02444 0.02526 0.02910 0.03756 0.04052 Eigenvalues --- 0.04794 0.04910 0.05309 0.05502 0.05548 Eigenvalues --- 0.05617 0.05711 0.05863 0.06189 0.06993 Eigenvalues --- 0.07969 0.08236 0.08312 0.09411 0.12671 Eigenvalues --- 0.14315 0.15239 0.15633 0.15975 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16012 Eigenvalues --- 0.16019 0.16060 0.16128 0.16221 0.17075 Eigenvalues --- 0.17862 0.18963 0.19640 0.20056 0.21978 Eigenvalues --- 0.22407 0.22732 0.22964 0.23825 0.23984 Eigenvalues --- 0.24103 0.24292 0.24810 0.24939 0.24993 Eigenvalues --- 0.25093 0.25542 0.25763 0.25931 0.26343 Eigenvalues --- 0.26716 0.27490 0.28453 0.28806 0.30410 Eigenvalues --- 0.31248 0.31727 0.33242 0.34240 0.34423 Eigenvalues --- 0.34535 0.34680 0.34703 0.34826 0.35093 Eigenvalues --- 0.35352 0.35437 0.35464 0.35532 0.35548 Eigenvalues --- 0.35632 0.35656 0.35730 0.35908 0.36109 Eigenvalues --- 0.36295 0.40732 0.40934 0.41194 0.41343 Eigenvalues --- 0.41961 0.42480 0.43974 0.44235 0.45070 Eigenvalues --- 0.45638 0.46112 0.46282 0.46844 0.47099 Eigenvalues --- 0.47192 0.48047 0.48464 0.49292 0.50401 Eigenvalues --- 0.51235 0.53074 0.53670 0.54626 0.59216 Eigenvalues --- 0.63081 0.64028 1.25526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-1.11852502D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72561 0.27439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 -0.00000 0.00000 0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 -0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.768389D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764127 -1.779946 2.571980 2 9 0 -3.577648 -1.138825 1.743275 3 9 0 -7.049569 -1.127794 -1.420198 4 8 0 -0.882456 0.273931 -1.280062 5 7 0 -2.121940 2.064587 0.711952 6 7 0 1.551455 -1.020812 0.240450 7 7 0 -1.799102 2.770812 -0.408010 8 7 0 -3.447314 3.818483 0.734114 9 7 0 8.667676 0.998173 -1.656494 10 6 0 -1.573598 -0.217636 -0.146267 11 6 0 -0.893230 -1.575705 0.259514 12 6 0 -1.442876 0.809688 1.014337 13 6 0 -3.058479 -0.466941 -0.481466 14 6 0 -0.817688 -2.546794 -0.933195 15 6 0 0.479781 -1.401763 0.870059 16 6 0 -3.987514 -0.910662 0.465084 17 6 0 -3.547715 -0.259645 -1.777328 18 6 0 2.665924 -0.992444 1.062466 19 6 0 -5.327038 -1.140321 0.184430 20 6 0 -4.884690 -0.476019 -2.111362 21 6 0 -3.104841 2.705813 1.373194 22 6 0 2.426154 -1.373417 2.361609 23 6 0 -5.752073 -0.912953 -1.118861 24 6 0 3.960957 -0.571666 0.497350 25 6 0 -2.625169 3.807585 -0.348018 26 6 0 5.140709 -0.578142 1.264615 27 6 0 4.032415 -0.149811 -0.842717 28 6 0 6.350632 -0.176044 0.717148 29 6 0 5.237608 0.254256 -1.401652 30 6 0 6.408264 0.244500 -0.624012 31 6 0 7.654138 0.659964 -1.193472 32 1 0 -1.532851 -2.017391 1.027961 33 1 0 -0.384383 1.023906 1.174699 34 1 0 -1.873934 0.421696 1.936109 35 1 0 -0.168615 -2.145184 -1.712323 36 1 0 -1.810699 -2.718053 -1.355596 37 1 0 -0.414626 -3.508494 -0.604792 38 1 0 -1.072462 1.231328 -1.347526 39 1 0 -2.850939 0.073457 -2.536653 40 1 0 -6.007281 -1.482472 0.954552 41 1 0 -5.250659 -0.312043 -3.118259 42 1 0 -3.526631 2.336845 2.297259 43 1 0 3.115649 -1.435952 3.190307 44 1 0 -2.626693 4.576450 -1.108165 45 1 0 5.120294 -0.902615 2.299083 46 1 0 3.127627 -0.142538 -1.438084 47 1 0 7.252161 -0.186610 1.319618 48 1 0 5.278739 0.578033 -2.435880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466408 0.000000 3 F 8.798672 4.697011 0.000000 4 O 4.665605 4.289580 6.325958 0.000000 5 N 5.154563 3.666682 6.246510 2.951421 0.000000 6 N 2.575306 5.346037 8.760525 3.148371 4.820356 7 N 6.013309 4.803802 6.617481 2.799131 1.362825 8 N 7.242679 5.060662 6.487138 4.816561 2.198468 9 N 9.384243 12.886937 15.862136 9.584950 11.097864 10 C 3.910836 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397075 2.406567 3.868611 12 C 3.742101 2.980823 6.412160 2.421853 1.458539 13 C 5.065554 2.381268 4.152919 2.433459 2.951269 14 C 3.921281 4.094294 6.409919 2.842710 5.066795 15 C 1.766468 4.158651 7.874735 3.047402 4.336995 16 C 5.269986 1.361550 3.602446 3.753688 3.520428 17 C 6.310291 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282286 10.028595 4.436456 5.691391 19 C 6.573569 2.343152 2.354167 4.888676 4.563153 20 C 7.452721 4.123820 2.364153 4.155882 4.696654 21 C 6.043843 3.891240 6.169316 4.229990 1.347036 22 C 1.723907 6.040117 10.205475 5.188682 5.935183 23 C 7.538889 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661890 11.190082 5.228086 6.633062 25 C 7.157808 5.454144 6.714376 4.048761 2.101147 26 C 4.723134 8.749470 12.494527 6.593931 7.748259 27 C 4.999919 8.098059 11.140031 4.952452 6.722844 28 C 6.100978 10.027493 13.602920 7.517239 8.763842 29 C 6.319791 9.462557 12.364672 6.121304 7.868136 30 C 6.794779 10.355485 13.551028 7.320237 8.823939 31 C 8.222167 11.747899 14.813725 8.545757 10.058593 32 H 2.777856 2.337679 6.100741 3.316645 4.136354 33 H 3.336624 3.898413 7.469136 2.614649 2.077559 34 H 3.494414 2.318416 6.360260 3.368771 2.063773 35 H 4.399847 4.957360 6.961892 2.559010 5.235910 36 H 4.789115 3.901162 5.475294 3.133577 5.219700 37 H 3.803842 4.597113 7.096131 3.870606 5.975614 38 H 5.272889 4.631051 6.426239 0.978399 2.457066 39 H 6.527016 4.507273 4.507546 2.343957 3.879365 40 H 6.968252 2.577459 2.617555 5.860229 5.266532 41 H 8.408996 5.207403 2.604791 4.775304 5.487055 42 H 5.952651 3.519912 6.183389 4.903519 2.135528 43 H 2.455670 6.854372 11.166171 6.236405 6.769664 44 H 8.089802 6.457506 7.224790 4.645813 3.142778 45 H 4.452007 8.718882 12.727502 7.087140 7.985814 46 H 4.934353 7.488280 10.224792 4.034748 6.087036 47 H 6.797184 10.879842 14.592186 8.552335 9.659757 48 H 7.142860 9.942260 12.487139 6.276044 8.178554 6 7 8 9 10 6 N 0.000000 7 N 5.101289 0.000000 8 N 6.974968 2.262447 0.000000 9 N 7.636445 10.688985 12.666576 0.000000 10 C 3.249708 3.008352 4.536093 10.423180 0.000000 11 C 2.506941 4.489811 5.987141 10.084982 1.572232 12 C 3.593835 2.448668 3.626175 10.459069 1.555469 13 C 4.698876 3.474834 4.471431 11.875604 1.542525 14 C 3.052688 5.432856 7.086015 10.151950 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544616 4.370891 4.767495 12.972994 2.584768 17 C 5.536455 3.757173 4.790465 12.280574 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476037 19 C 6.879759 5.300404 5.331534 14.276350 3.879307 20 C 6.873993 4.792095 5.348414 13.639896 3.858975 21 C 6.070580 2.209495 1.328061 12.275472 3.633183 22 C 2.321367 6.534387 8.006385 7.792701 4.860380 23 C 7.429730 5.449900 5.579598 14.555776 4.346155 24 C 2.464433 6.720872 8.614636 5.408941 5.583089 25 C 6.411232 1.326983 1.359063 11.710391 4.165201 26 C 3.758671 7.885058 9.662602 4.843258 6.870405 27 C 2.843774 6.536482 8.612787 4.844146 5.649515 28 C 4.896220 8.738884 10.580939 3.518758 7.971238 29 C 4.232023 7.538944 9.627725 3.519051 6.941988 30 C 5.092828 8.590097 10.571201 2.595956 8.009490 31 C 6.490291 9.717838 11.701883 1.164489 9.328340 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966676 2.749195 4.169571 9.484519 2.168089 34 H 4.085264 3.319464 3.931727 11.151891 2.198917 35 H 2.834814 5.341043 7.231891 9.378904 2.853410 36 H 4.090486 5.570072 7.054907 11.121926 2.787612 37 H 3.281535 6.433132 8.042043 10.193348 3.518978 38 H 3.805094 1.944404 4.082465 9.747826 1.947731 39 H 5.318910 3.593495 5.007874 11.589145 2.725854 40 H 7.606416 6.136430 5.890853 15.110445 4.740165 41 H 7.619189 5.363087 5.929088 14.056084 4.728893 42 H 6.425829 3.239006 2.155218 12.888962 4.038629 43 H 3.364625 7.402670 8.758679 7.761537 5.882692 44 H 7.113721 2.106051 2.154513 11.860334 5.001751 45 H 4.121717 8.288574 9.906655 5.643005 7.159408 46 H 2.464378 5.815610 7.977342 5.660483 4.876059 47 H 5.861616 9.677624 11.439509 3.502090 8.946720 48 H 4.859186 7.682212 9.833280 3.502692 7.268421 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512417 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486895 5.952199 4.305139 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823807 2.447792 4.713458 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474928 22 C 3.934213 4.642250 6.243875 4.770227 2.452324 23 C 5.093871 5.107564 2.803684 5.201160 6.559783 24 C 4.962639 5.601502 7.088126 5.364983 3.598132 25 C 5.687576 3.498744 4.298504 6.632311 6.185606 26 C 6.197884 6.732926 8.383785 6.648944 4.749554 27 C 5.245003 5.860725 7.107169 5.410842 4.137896 28 C 7.392023 7.861218 9.489608 7.728448 5.999388 29 C 6.610250 7.125614 8.378063 6.688195 5.526299 30 C 7.576646 8.040151 9.494509 7.752503 6.331614 31 C 8.953595 9.362291 10.795232 9.062167 7.744693 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217782 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433494 5.623900 6.488115 41 H 5.656270 5.730257 3.432539 5.424007 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662634 43 H 4.967916 5.527919 7.248501 5.805892 3.511769 44 H 6.536394 4.482737 5.100489 7.351443 7.021579 45 H 6.385558 6.903459 8.649485 6.957771 4.881149 46 H 4.593811 5.273576 6.268036 4.647674 3.731522 47 H 8.330714 8.757253 10.470520 8.704488 6.895203 48 H 7.070851 7.558953 8.626756 7.013490 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831797 4.349238 6.861150 4.598268 5.043218 22 C 6.704184 7.352442 1.374919 8.056452 8.617496 23 C 2.371193 2.391565 8.696389 1.389575 1.388641 24 C 7.955762 7.851858 1.474287 9.310646 9.222798 25 C 4.977848 4.408671 7.281854 5.662629 5.154035 26 C 9.169202 9.211056 2.517354 10.538337 10.579048 27 C 8.161402 7.638320 2.491395 9.467602 9.012803 28 C 10.367278 10.208167 3.789832 11.729517 11.589776 29 C 9.483913 8.808356 3.773553 10.773683 10.173392 30 C 10.516307 10.035229 4.287114 11.844349 11.413245 31 C 11.863630 11.254691 5.718565 13.177654 12.623596 32 H 2.750826 3.875434 4.322200 3.984551 4.844171 33 H 4.150742 4.513162 3.658229 5.485831 5.770678 34 H 2.899364 4.129816 4.834599 4.175188 5.123725 35 H 4.566085 3.870116 4.130723 5.587195 5.018636 36 H 3.364529 3.039548 5.372607 4.150368 3.879087 37 H 4.545205 4.663272 4.312777 5.510254 5.607774 38 H 4.046134 2.921405 4.972801 5.106175 4.246358 39 H 3.357189 1.083065 6.672749 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978513 3.405824 1.083819 42 H 3.757071 4.831610 7.138390 4.449291 5.403005 43 H 7.626119 8.394136 2.219608 8.966697 9.645444 44 H 5.868164 4.968287 7.983484 6.453227 5.624268 45 H 9.290628 9.600256 2.749768 10.661848 10.942290 46 H 7.405220 6.684983 2.681093 8.666573 8.047468 47 H 11.295343 11.235379 4.663590 12.666272 12.615805 48 H 9.823199 8.890540 4.640219 11.058991 10.223093 21 22 23 24 25 21 C 0.000000 22 C 6.943269 0.000000 23 C 5.129682 8.899949 0.000000 24 C 7.838015 2.544384 9.852491 0.000000 25 C 2.099180 7.726624 5.714473 7.954215 0.000000 26 C 8.876105 3.033919 11.155526 1.407321 9.063335 27 C 8.000329 3.787478 9.818088 1.406715 7.760742 28 C 9.906637 4.420349 12.263337 2.432154 9.877695 29 C 9.127232 4.971492 11.055110 2.432734 8.692500 30 C 10.027266 5.233430 12.225317 2.812986 9.714662 31 C 11.248506 6.641163 13.498375 4.244452 10.783620 32 H 4.989889 4.226942 4.861117 5.705576 6.084144 33 H 3.204544 3.880082 6.150117 4.678315 3.884411 34 H 2.655032 4.679128 5.114107 6.091203 4.152810 35 H 6.455541 4.891357 5.748530 4.940848 6.582662 36 H 6.208013 5.794531 4.341527 6.430583 6.653009 37 H 7.054594 4.629052 5.957302 5.383809 7.647054 38 H 3.702295 5.725617 5.152571 5.655940 3.169702 39 H 4.720240 7.343986 3.376347 7.484870 4.334144 40 H 5.112842 8.550704 2.165300 10.020199 6.412494 41 H 5.821095 9.491519 2.147115 9.899187 5.615939 42 H 1.080713 7.014687 5.213794 8.231834 3.158037 43 H 7.690943 1.079840 9.873143 2.951873 8.542330 44 H 3.144050 8.542336 6.316776 8.513396 1.081193 45 H 9.029444 2.735682 11.396965 2.167909 9.443798 46 H 7.406757 4.055218 8.918774 2.150463 7.063029 47 H 10.753440 5.077854 13.250806 3.414150 10.784074 48 H 9.450974 5.912808 11.208765 3.414996 8.789820 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431466 32 H 6.831094 6.161126 8.101633 7.543376 8.420598 33 H 5.753371 4.995566 6.856359 6.231912 7.069858 34 H 7.117288 6.552362 8.335865 7.857653 8.670664 35 H 6.285435 4.731424 7.230520 5.922928 7.081691 36 H 7.730899 6.403194 8.795760 7.649535 8.767171 37 H 6.553121 5.577951 7.656465 6.836741 7.786987 38 H 6.978607 5.312452 7.832362 6.385498 7.580143 39 H 8.873593 7.092237 9.763113 8.169793 9.456230 40 H 11.188907 10.285993 12.429044 11.619616 12.634083 41 H 11.280998 9.559282 12.219607 10.642894 11.935724 42 H 9.202515 8.554652 10.313665 9.738121 10.564747 43 H 2.923182 4.331270 4.262511 5.333442 5.311710 44 H 9.619378 8.170172 10.320384 8.978571 10.031483 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878635 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.387997 3.254228 0.000000 34 H 10.031710 2.624921 1.777966 0.000000 35 H 8.326675 3.063760 4.292386 4.775776 0.000000 36 H 10.050892 2.499894 4.736985 4.549433 1.775352 37 H 9.100963 2.477841 4.869307 4.902259 1.773629 38 H 8.746641 4.050811 2.622612 3.475646 3.514377 39 H 10.606826 4.337681 4.556466 4.591449 3.577255 40 H 13.994228 4.506889 6.160145 4.655520 6.453017 41 H 13.083707 5.824212 6.625322 6.122686 5.582494 42 H 11.832444 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159687 4.729039 5.469900 5.943499 44 H 11.001892 7.016998 4.781212 5.205404 7.182445 45 H 4.589112 6.864606 5.939461 7.127747 6.753363 46 H 4.603601 5.596115 4.530060 6.059633 3.866654 47 H 2.682143 8.978489 7.733250 9.167099 8.252066 48 H 2.681941 8.070451 6.730976 8.384477 6.132953 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204610 4.743215 2.432626 0.000000 40 H 4.947196 6.149318 6.084136 4.957008 0.000000 41 H 4.552932 6.318389 4.793206 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380166 4.748017 43 H 6.824802 5.582208 6.726558 8.406935 9.393009 44 H 7.344171 8.397198 3.696318 4.729461 7.238350 45 H 8.043081 6.771886 7.496779 9.374306 11.223499 46 H 5.570202 4.956974 4.420007 6.082496 9.537646 47 H 9.782659 8.574258 8.855707 10.817167 13.327616 48 H 7.892486 7.243411 6.476810 8.145945 11.963067 41 42 43 44 45 41 H 0.000000 42 H 6.270304 0.000000 43 H 10.538325 7.690996 0.000000 44 H 5.901105 4.174042 9.359505 0.000000 45 H 11.715504 9.233819 2.257727 10.081929 0.000000 46 H 8.546778 8.023670 4.805733 7.449154 4.302888 47 H 13.267668 11.113324 4.708616 11.232659 2.452931 48 H 10.588962 10.150398 6.355240 8.958015 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690369 0.0620772 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2512465534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 3038 2467. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3516 3280. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003329 -0.000002342 2 9 0.000000484 -0.000002843 -0.000000802 3 9 -0.000000078 0.000000806 -0.000000165 4 8 -0.000000267 0.000001550 0.000000605 5 7 -0.000000181 -0.000001274 0.000003217 6 7 0.000000135 -0.000000111 -0.000001437 7 7 -0.000000481 0.000000203 0.000003997 8 7 -0.000000438 -0.000001519 0.000005753 9 7 -0.000000465 0.000003430 0.000000062 10 6 0.000000040 -0.000000039 0.000000102 11 6 0.000000283 -0.000000506 -0.000001812 12 6 0.000000054 -0.000001556 0.000001422 13 6 -0.000000018 0.000000186 -0.000000003 14 6 0.000000213 0.000001095 -0.000003121 15 6 0.000000411 -0.000001052 -0.000001865 16 6 0.000000201 -0.000001245 -0.000000334 17 6 -0.000000348 0.000001808 0.000000285 18 6 0.000000282 -0.000001019 -0.000001651 19 6 0.000000151 -0.000001059 -0.000000509 20 6 -0.000000277 0.000002050 0.000000337 21 6 -0.000000161 -0.000002212 0.000004213 22 6 0.000000579 -0.000002801 -0.000002071 23 6 -0.000000047 0.000000636 -0.000000185 24 6 0.000000160 -0.000000083 -0.000001286 25 6 -0.000000709 0.000000044 0.000005656 26 6 0.000000288 -0.000000911 -0.000001472 27 6 -0.000000133 0.000001676 -0.000000783 28 6 0.000000112 -0.000000032 -0.000001085 29 6 -0.000000314 0.000002583 -0.000000438 30 6 -0.000000213 0.000001740 -0.000000615 31 6 -0.000000174 0.000002738 -0.000000374 32 1 0.000000438 -0.000001609 -0.000002283 33 1 0.000000025 -0.000001623 0.000001535 34 1 0.000000240 -0.000002865 0.000001012 35 1 0.000000018 0.000002222 -0.000002673 36 1 0.000000159 0.000001506 -0.000003166 37 1 0.000000401 0.000000723 -0.000004442 38 1 -0.000000414 0.000001601 0.000001933 39 1 -0.000000446 0.000002906 0.000000709 40 1 0.000000375 -0.000002172 -0.000000820 41 1 -0.000000487 0.000003322 0.000000603 42 1 0.000000034 -0.000003574 0.000003811 43 1 0.000000737 -0.000003777 -0.000002292 44 1 -0.000000875 0.000001048 0.000006595 45 1 0.000000499 -0.000002284 -0.000001921 46 1 -0.000000217 0.000002331 -0.000000585 47 1 0.000000246 -0.000000677 -0.000001317 48 1 -0.000000491 0.000003968 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006595 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000373 RMS 0.000000060 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 28 Trust test= 0.00D+00 RLast= 5.76D-06 DXMaxT set to 9.34D-02 ITU= 0 0 0 -1 0 -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 --- 0.00032 0.00242 0.00322 0.00355 0.00528 Eigenvalues --- 0.00709 0.00963 0.01371 0.01415 0.01468 Eigenvalues --- 0.01721 0.01742 0.01866 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02117 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02165 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02252 0.02399 Eigenvalues --- 0.02444 0.02534 0.02907 0.03744 0.04163 Eigenvalues --- 0.04793 0.04959 0.05296 0.05507 0.05616 Eigenvalues --- 0.05628 0.05741 0.05823 0.06209 0.07010 Eigenvalues --- 0.07923 0.08235 0.08343 0.09414 0.12717 Eigenvalues --- 0.14236 0.15233 0.15796 0.15978 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16013 Eigenvalues --- 0.16019 0.16063 0.16136 0.16246 0.17075 Eigenvalues --- 0.17881 0.18990 0.19802 0.19990 0.21978 Eigenvalues --- 0.22417 0.22708 0.23100 0.23915 0.23937 Eigenvalues --- 0.24085 0.24318 0.24781 0.24936 0.24997 Eigenvalues --- 0.25099 0.25558 0.25767 0.25962 0.26327 Eigenvalues --- 0.26748 0.27527 0.28426 0.28790 0.30576 Eigenvalues --- 0.31375 0.31806 0.32924 0.34263 0.34424 Eigenvalues --- 0.34536 0.34667 0.34687 0.34833 0.35101 Eigenvalues --- 0.35322 0.35436 0.35468 0.35535 0.35552 Eigenvalues --- 0.35632 0.35655 0.35752 0.35921 0.36126 Eigenvalues --- 0.36197 0.40767 0.41050 0.41189 0.41380 Eigenvalues --- 0.41976 0.42479 0.44028 0.44131 0.45022 Eigenvalues --- 0.45674 0.46143 0.46298 0.46842 0.47097 Eigenvalues --- 0.47196 0.48056 0.48477 0.49352 0.50704 Eigenvalues --- 0.51239 0.53172 0.53692 0.54640 0.59193 Eigenvalues --- 0.63267 0.63791 1.25673 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.96331306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23651 0.76349 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 -0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 -0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 0.00000 0.00000 -0.00000 0.00000 2.67568 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 -0.00000 0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50967 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-0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D119 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D120 -0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D121 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.847816D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764126 -1.779951 2.571976 2 9 0 -3.577644 -1.138823 1.743277 3 9 0 -7.049572 -1.127793 -1.420187 4 8 0 -0.882459 0.273929 -1.280067 5 7 0 -2.121937 2.064587 0.711948 6 7 0 1.551455 -1.020813 0.240448 7 7 0 -1.799104 2.770810 -0.408016 8 7 0 -3.447311 3.818484 0.734115 9 7 0 8.667678 0.998178 -1.656486 10 6 0 -1.573598 -0.217636 -0.146271 11 6 0 -0.893230 -1.575706 0.259510 12 6 0 -1.442872 0.809688 1.014333 13 6 0 -3.058480 -0.466941 -0.481466 14 6 0 -0.817689 -2.546794 -0.933200 15 6 0 0.479781 -1.401764 0.870056 16 6 0 -3.987512 -0.910661 0.465087 17 6 0 -3.547719 -0.259646 -1.777327 18 6 0 2.665923 -0.992446 1.062465 19 6 0 -5.327037 -1.140319 0.184437 20 6 0 -4.884695 -0.476019 -2.111357 21 6 0 -3.104835 2.705815 1.373194 22 6 0 2.426153 -1.373421 2.361607 23 6 0 -5.752076 -0.912952 -1.118854 24 6 0 3.960957 -0.571666 0.497351 25 6 0 -2.625170 3.807583 -0.348021 26 6 0 5.140707 -0.578142 1.264618 27 6 0 4.032416 -0.149810 -0.842716 28 6 0 6.350631 -0.176042 0.717152 29 6 0 5.237610 0.254258 -1.401649 30 6 0 6.408265 0.244502 -0.624007 31 6 0 7.654139 0.659967 -1.193465 32 1 0 -1.532852 -2.017392 1.027956 33 1 0 -0.384379 1.023907 1.174691 34 1 0 -1.873928 0.421697 1.936106 35 1 0 -0.168614 -2.145184 -1.712327 36 1 0 -1.810699 -2.718052 -1.355601 37 1 0 -0.414627 -3.508495 -0.604797 38 1 0 -1.072464 1.231326 -1.347532 39 1 0 -2.850944 0.073455 -2.536654 40 1 0 -6.007279 -1.482469 0.954560 41 1 0 -5.250666 -0.312045 -3.118254 42 1 0 -3.526621 2.336848 2.297261 43 1 0 3.115647 -1.435958 3.190306 44 1 0 -2.626698 4.576447 -1.108169 45 1 0 5.120291 -0.902615 2.299085 46 1 0 3.127629 -0.142538 -1.438084 47 1 0 7.252159 -0.186608 1.319624 48 1 0 5.278743 0.578035 -2.435877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466403 0.000000 3 F 8.798668 4.697011 0.000000 4 O 4.665608 4.289580 6.325958 0.000000 5 N 5.154564 3.666681 6.246509 2.951422 0.000000 6 N 2.575306 5.346034 8.760526 3.148374 4.820354 7 N 6.013313 4.803800 6.617478 2.799130 1.362825 8 N 7.242680 5.060661 6.487138 4.816562 2.198468 9 N 9.384243 12.886934 15.862142 9.584954 11.097861 10 C 3.910837 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397074 2.406567 3.868611 12 C 3.742102 2.980822 6.412160 2.421853 1.458539 13 C 5.065552 2.381268 4.152919 2.433459 2.951268 14 C 3.921281 4.094296 6.409921 2.842708 5.066795 15 C 1.766468 4.158648 7.874734 3.047404 4.336995 16 C 5.269982 1.361551 3.602445 3.753688 3.520427 17 C 6.310290 3.628842 3.625493 2.763256 3.692073 18 C 2.552571 6.282281 10.028595 4.436459 5.691389 19 C 6.573564 2.343152 2.354167 4.888676 4.563152 20 C 7.452719 4.123820 2.364153 4.155882 4.696654 21 C 6.043842 3.891240 6.169318 4.229991 1.347036 22 C 1.723907 6.040111 10.205472 5.188686 5.935183 23 C 7.538886 3.601522 1.349242 5.014763 5.039392 24 C 3.997968 7.661886 11.190084 5.228089 6.633060 25 C 7.157811 5.454142 6.714373 4.048761 2.101147 26 C 4.723134 8.749464 12.494527 6.593934 7.748255 27 C 4.999920 8.098056 11.140035 4.952456 6.722842 28 C 6.100978 10.027488 13.602922 7.517243 8.763838 29 C 6.319791 9.462554 12.364678 6.121308 7.868134 30 C 6.794779 10.355481 13.551032 7.320241 8.823935 31 C 8.222167 11.747895 14.813730 8.545761 10.058590 32 H 2.777855 2.337679 6.100738 3.316645 4.136355 33 H 3.336628 3.898413 7.469136 2.614649 2.077559 34 H 3.494412 2.318416 6.360260 3.368771 2.063773 35 H 4.399846 4.957362 6.961897 2.559009 5.235910 36 H 4.789115 3.901167 5.475297 3.133574 5.219700 37 H 3.803841 4.597115 7.096132 3.870605 5.975614 38 H 5.272892 4.631050 6.426238 0.978399 2.457066 39 H 6.527017 4.507274 4.507546 2.343957 3.879365 40 H 6.968247 2.577459 2.617555 5.860229 5.266531 41 H 8.408995 5.207403 2.604791 4.775305 5.487055 42 H 5.952648 3.519913 6.183393 4.903521 2.135528 43 H 2.455670 6.854365 11.166167 6.236409 6.769664 44 H 8.089806 6.457504 7.224786 4.645814 3.142778 45 H 4.452007 8.718876 12.727500 7.087143 7.985810 46 H 4.934354 7.488279 10.224797 4.034752 6.087035 47 H 6.797184 10.879836 14.592187 8.552339 9.659753 48 H 7.142860 9.942258 12.487146 6.276048 8.178551 6 7 8 9 10 6 N 0.000000 7 N 5.101290 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636446 10.688987 12.666572 0.000000 10 C 3.249707 3.008351 4.536094 10.423180 0.000000 11 C 2.506941 4.489811 5.987142 10.084983 1.572232 12 C 3.593832 2.448668 3.626175 10.459065 1.555469 13 C 4.698876 3.474832 4.471431 11.875607 1.542526 14 C 3.052689 5.432855 7.086015 10.151953 2.572087 15 C 1.300006 4.923125 6.533875 8.898584 2.579039 16 C 5.544615 4.370889 4.767495 12.972994 2.584768 17 C 5.536458 3.757171 4.790466 12.280580 2.561106 18 C 1.385119 6.021700 7.786173 6.883047 4.476037 19 C 6.879759 5.300401 5.331533 14.276352 3.879307 20 C 6.873995 4.792092 5.348415 13.639904 3.858975 21 C 6.070577 2.209495 1.328061 12.275465 3.633184 22 C 2.321367 6.534391 8.006384 7.792701 4.860380 23 C 7.429731 5.449897 5.579598 14.555781 4.346155 24 C 2.464433 6.720874 8.614633 5.408941 5.583089 25 C 6.411232 1.326983 1.359063 11.710391 4.165201 26 C 3.758672 7.885060 9.662598 4.843258 6.870405 27 C 2.843775 6.536483 8.612785 4.844146 5.649515 28 C 4.896220 8.738886 10.580935 3.518758 7.971238 29 C 4.232024 7.538945 9.627723 3.519052 6.941989 30 C 5.092829 8.590099 10.571197 2.595956 8.009490 31 C 6.490291 9.717839 11.701879 1.164489 9.328340 32 H 3.335609 5.005975 6.148898 10.970446 2.149323 33 H 2.966672 2.749196 4.169571 9.484512 2.168089 34 H 4.085259 3.319464 3.931727 11.151883 2.198917 35 H 2.834815 5.341041 7.231892 9.378907 2.853410 36 H 4.090486 5.570069 7.054907 11.121928 2.787612 37 H 3.281536 6.433131 8.042044 10.193352 3.518978 38 H 3.805097 1.944404 4.082466 9.747830 1.947731 39 H 5.318913 3.593493 5.007876 11.589153 2.725854 40 H 7.606415 6.136427 5.890852 15.110445 4.740165 41 H 7.619192 5.363084 5.929090 14.056094 4.728893 42 H 6.425825 3.239006 2.155218 12.888952 4.038631 43 H 3.364625 7.402675 8.758678 7.761536 5.882692 44 H 7.113722 2.106051 2.154512 11.860337 5.001750 45 H 4.121717 8.288575 9.906650 5.643005 7.159407 46 H 2.464378 5.815612 7.977342 5.660483 4.876060 47 H 5.861617 9.677625 11.439504 3.502090 8.946720 48 H 4.859187 7.682213 9.833278 3.502693 7.268422 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090469 0.000000 15 C 1.512673 2.933928 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831438 4.512416 17 C 3.595418 3.656120 1.400564 3.660145 4.953163 18 C 3.694928 4.486892 5.952199 4.305139 2.232438 19 C 4.455766 4.424703 2.458295 4.854020 5.852996 20 C 4.770966 4.823808 2.447792 4.713459 6.206724 21 C 4.945999 2.546801 3.675363 6.175791 5.474927 22 C 3.934213 4.642248 6.243874 4.770227 2.452324 23 C 5.093871 5.107563 2.803684 5.201162 6.559782 24 C 4.962639 5.601498 7.088127 5.364984 3.598132 25 C 5.687576 3.498744 4.298503 6.632310 6.185607 26 C 6.197884 6.732922 8.383785 6.648946 4.749554 27 C 5.245004 5.860721 7.107171 5.410844 4.137897 28 C 7.392023 7.861213 9.489609 7.728450 5.999388 29 C 6.610251 7.125610 8.378066 6.688197 5.526300 30 C 7.576647 8.040146 9.494511 7.752505 6.331614 31 C 8.953596 9.362286 10.795234 9.062170 7.744693 32 H 1.093029 2.828544 2.647602 2.153569 2.110597 33 H 2.802583 1.091793 3.480848 4.169036 2.592963 34 H 2.786101 1.089042 2.835048 4.261513 3.162502 35 H 2.176583 4.217781 3.561298 1.090700 2.764378 36 H 2.180663 4.265775 2.718192 1.092622 3.454340 37 H 2.170659 4.724994 4.031900 1.093241 2.722769 38 H 3.239466 2.427629 2.752897 3.809301 3.776285 39 H 3.790899 3.890271 2.135157 3.683870 4.987552 40 H 5.161908 5.107971 3.433495 5.623903 6.488113 41 H 5.656270 5.730258 3.432539 5.424008 7.066267 42 H 5.137632 2.884464 3.975137 6.451678 5.662632 43 H 4.967916 5.527919 7.248500 5.805892 3.511769 44 H 6.536394 4.482737 5.100487 7.351442 7.021581 45 H 6.385558 6.903455 8.649484 6.957773 4.881149 46 H 4.593811 5.273573 6.268039 4.647676 3.731523 47 H 8.330714 8.757248 10.470521 8.704490 6.895203 48 H 7.070852 7.558949 8.626760 7.013492 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680700 6.871008 0.000000 19 C 1.387744 2.791070 8.042401 0.000000 20 C 2.762591 1.394954 8.206806 2.430562 0.000000 21 C 3.831798 4.349240 6.861146 4.598269 5.043220 22 C 6.704181 7.352442 1.374919 8.056449 8.617495 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955760 7.851861 1.474287 9.310645 9.222801 25 C 4.977846 4.408670 7.281855 5.662627 5.154033 26 C 9.169199 9.211059 2.517354 10.538335 10.579051 27 C 8.161403 7.638325 2.491395 9.467604 9.012809 28 C 10.367276 10.208170 3.789832 11.729516 11.589780 29 C 9.483914 8.808362 3.773553 10.773685 10.173399 30 C 10.516307 10.035234 4.287115 11.844350 11.413251 31 C 11.863630 11.254697 5.718565 13.177655 12.623602 32 H 2.750825 3.875432 4.322200 3.984549 4.844169 33 H 4.150742 4.513162 3.658226 5.485831 5.770678 34 H 2.899364 4.129816 4.834593 4.175189 5.123726 35 H 4.566088 3.870119 4.130723 5.587199 5.018640 36 H 3.364533 3.039547 5.372607 4.150372 3.879088 37 H 4.545206 4.663272 4.312778 5.510256 5.607774 38 H 4.046134 2.921405 4.972804 5.106175 4.246358 39 H 3.357189 1.083065 6.672752 3.874096 2.149172 40 H 2.155460 3.874008 8.687704 1.082999 3.416575 41 H 3.846327 2.168147 8.978516 3.405824 1.083819 42 H 3.757073 4.831614 7.138384 4.449294 5.403009 43 H 7.626115 8.394136 2.219608 8.966692 9.645443 44 H 5.868161 4.968285 7.983486 6.453223 5.624265 45 H 9.290625 9.600257 2.749768 10.661844 10.942291 46 H 7.405222 6.684989 2.681093 8.666576 8.047474 47 H 11.295340 11.235382 4.663590 12.666270 12.615808 48 H 9.823201 8.890547 4.640219 11.058994 10.223101 21 22 23 24 25 21 C 0.000000 22 C 6.943266 0.000000 23 C 5.129684 8.899947 0.000000 24 C 7.838010 2.544384 9.852492 0.000000 25 C 2.099180 7.726627 5.714471 7.954216 0.000000 26 C 8.876098 3.033919 11.155526 1.407321 9.063335 27 C 8.000325 3.787478 9.818091 1.406715 7.760743 28 C 9.906630 4.420348 12.263338 2.432154 9.877696 29 C 9.127227 4.971492 11.055114 2.432734 8.692501 30 C 10.027260 5.233430 12.225320 2.812986 9.714662 31 C 11.248500 6.641163 13.498379 4.244452 10.783620 32 H 4.989890 4.226942 4.861115 5.705576 6.084144 33 H 3.204543 3.880083 6.150116 4.678310 3.884412 34 H 2.655032 4.679123 5.114107 6.091196 4.152810 35 H 6.455542 4.891357 5.748535 4.940849 6.582662 36 H 6.208015 5.794531 4.341530 6.430585 6.653007 37 H 7.054595 4.629052 5.957303 5.383812 7.647054 38 H 3.702296 5.725621 5.152571 5.655944 3.169703 39 H 4.720243 7.343988 3.376347 7.484876 4.334144 40 H 5.112842 8.550699 2.165300 10.020196 6.412490 41 H 5.821098 9.491520 2.147115 9.899192 5.615938 42 H 1.080713 7.014681 5.213798 8.231826 3.158037 43 H 7.690941 1.079840 9.873140 2.951873 8.542334 44 H 3.144050 8.542341 6.316772 8.513399 1.081193 45 H 9.029437 2.735681 11.396964 2.167909 9.443798 46 H 7.406754 4.055218 8.918779 2.150463 7.063030 47 H 10.753432 5.077854 13.250807 3.414150 10.784074 48 H 9.450970 5.912808 11.208771 3.414996 8.789821 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831094 6.161126 8.101634 7.543377 8.420598 33 H 5.753367 4.995560 6.856353 6.231906 7.069852 34 H 7.117280 6.552356 8.335857 7.857647 8.670657 35 H 6.285437 4.731426 7.230522 5.922931 7.081693 36 H 7.730900 6.403196 8.795762 7.649537 8.767173 37 H 6.553123 5.577953 7.656469 6.836744 7.786990 38 H 6.978610 5.312455 7.832365 6.385502 7.580146 39 H 8.873598 7.092244 9.763119 8.169801 9.456238 40 H 11.188903 10.285994 12.429041 11.619616 12.634083 41 H 11.281003 9.559289 12.219613 10.642903 11.935732 42 H 9.202505 8.554646 10.313654 9.738114 10.564738 43 H 2.923182 4.331270 4.262510 5.333442 5.311709 44 H 9.619381 8.170176 10.320387 8.978574 10.031486 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387991 3.254231 0.000000 34 H 10.031702 2.624923 1.777966 0.000000 35 H 8.326678 3.063760 4.292384 4.775775 0.000000 36 H 10.050894 2.499894 4.736985 4.549435 1.775352 37 H 9.100967 2.477841 4.869307 4.902259 1.773629 38 H 8.746645 4.050811 2.622611 3.475646 3.514376 39 H 10.606834 4.337679 4.556466 4.591450 3.577257 40 H 13.994227 4.506887 6.160144 4.655520 6.453022 41 H 13.083716 5.824210 6.625322 6.122687 5.582498 42 H 11.832434 4.954357 3.585758 2.555315 6.887788 43 H 6.648929 5.159686 4.729040 5.469895 5.943499 44 H 11.001895 7.016997 4.781212 5.205404 7.182444 45 H 4.589112 6.864606 5.939457 7.127739 6.753364 46 H 4.603601 5.596116 4.530054 6.059628 3.866655 47 H 2.682143 8.978489 7.733245 9.167091 8.252068 48 H 2.681941 8.070452 6.730969 8.384472 6.132955 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017791 4.842552 0.000000 39 H 3.204607 4.743214 2.432626 0.000000 40 H 4.947201 6.149320 6.084136 4.957008 0.000000 41 H 4.552932 6.318388 4.793206 2.499107 4.304669 42 H 6.468370 7.230109 4.530958 5.380170 4.748020 43 H 6.824802 5.582209 6.726563 8.406938 9.393003 44 H 7.344168 8.397198 3.696319 4.729460 7.238346 45 H 8.043083 6.771888 7.496782 9.374310 11.223494 46 H 5.570204 4.956977 4.420010 6.082504 9.537648 47 H 9.782661 8.574261 8.855711 10.817172 13.327612 48 H 7.892488 7.243414 6.476814 8.145954 11.963069 41 42 43 44 45 41 H 0.000000 42 H 6.270309 0.000000 43 H 10.538326 7.690989 0.000000 44 H 5.901102 4.174042 9.359510 0.000000 45 H 11.715507 9.233808 2.257726 10.081931 0.000000 46 H 8.546786 8.023666 4.805733 7.449157 4.302888 47 H 13.267673 11.113313 4.708616 11.232662 2.452931 48 H 10.588972 10.150392 6.355240 8.958018 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690371 0.0620772 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2512637803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3084 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 2549 2094. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 2 cycles NFock= 2 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 0.000000668 -0.000003324 -0.000002316 2 9 0.000000399 -0.000002828 -0.000000918 3 9 -0.000000146 0.000000806 -0.000000220 4 8 -0.000000243 0.000001561 0.000000648 5 7 -0.000000211 -0.000001142 0.000003090 6 7 0.000000274 -0.000000113 -0.000001444 7 7 -0.000000525 0.000000205 0.000004205 8 7 -0.000000564 -0.000001443 0.000005800 9 7 -0.000000488 0.000003435 0.000000015 10 6 -0.000000067 -0.000000037 0.000000109 11 6 0.000000236 -0.000000518 -0.000001824 12 6 0.000000009 -0.000001503 0.000001433 13 6 -0.000000103 0.000000140 -0.000000014 14 6 0.000000204 0.000001077 -0.000003124 15 6 0.000000327 -0.000001071 -0.000001819 16 6 0.000000329 -0.000001222 -0.000000299 17 6 -0.000000223 0.000001806 0.000000426 18 6 0.000000365 -0.000001020 -0.000001650 19 6 0.000000216 -0.000001055 -0.000000454 20 6 -0.000000246 0.000002068 0.000000270 21 6 -0.000000111 -0.000002453 0.000004243 22 6 0.000000592 -0.000002742 -0.000002155 23 6 -0.000000069 0.000000611 -0.000000131 24 6 0.000000175 -0.000000092 -0.000001266 25 6 -0.000000477 -0.000000029 0.000005498 26 6 0.000000152 -0.000000950 -0.000001528 27 6 -0.000000157 0.000001656 -0.000000631 28 6 0.000000082 -0.000000103 -0.000000966 29 6 -0.000000436 0.000002606 -0.000000492 30 6 -0.000000237 0.000001742 -0.000000638 31 6 -0.000000022 0.000002776 -0.000000393 32 1 0.000000461 -0.000001597 -0.000002276 33 1 0.000000029 -0.000001638 0.000001545 34 1 0.000000245 -0.000002865 0.000000987 35 1 0.000000020 0.000002222 -0.000002682 36 1 0.000000171 0.000001510 -0.000003160 37 1 0.000000407 0.000000716 -0.000004438 38 1 -0.000000414 0.000001609 0.000001913 39 1 -0.000000446 0.000002910 0.000000705 40 1 0.000000355 -0.000002173 -0.000000828 41 1 -0.000000497 0.000003326 0.000000575 42 1 0.000000004 -0.000003562 0.000003803 43 1 0.000000719 -0.000003766 -0.000002312 44 1 -0.000000879 0.000001100 0.000006589 45 1 0.000000520 -0.000002289 -0.000001950 46 1 -0.000000210 0.000002350 -0.000000589 47 1 0.000000288 -0.000000684 -0.000001324 48 1 -0.000000479 0.000003990 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006589 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000037 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 29 DE= 2.23D-11 DEPred=-3.85D-12 R=-5.79D+00 Trust test=-5.79D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -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 --- 0.00043 0.00225 0.00249 0.00338 0.00518 Eigenvalues --- 0.00713 0.00962 0.01373 0.01413 0.01469 Eigenvalues --- 0.01740 0.01745 0.01869 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02117 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02165 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02253 0.02395 Eigenvalues --- 0.02444 0.02530 0.02915 0.03756 0.04127 Eigenvalues --- 0.04792 0.04905 0.05302 0.05502 0.05562 Eigenvalues --- 0.05618 0.05721 0.05855 0.06219 0.07007 Eigenvalues --- 0.07962 0.08254 0.08333 0.09412 0.12646 Eigenvalues --- 0.14276 0.15124 0.15639 0.15976 0.15999 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16014 Eigenvalues --- 0.16020 0.16057 0.16131 0.16247 0.17061 Eigenvalues --- 0.17868 0.18916 0.19590 0.20016 0.21971 Eigenvalues --- 0.22416 0.22747 0.22960 0.23852 0.24001 Eigenvalues --- 0.24082 0.24317 0.24807 0.24957 0.25006 Eigenvalues --- 0.25092 0.25556 0.25774 0.25948 0.26301 Eigenvalues --- 0.26720 0.27566 0.28438 0.28797 0.30387 Eigenvalues --- 0.31294 0.31748 0.33443 0.34237 0.34424 Eigenvalues --- 0.34536 0.34681 0.34694 0.34821 0.35081 Eigenvalues --- 0.35330 0.35435 0.35469 0.35535 0.35566 Eigenvalues --- 0.35634 0.35658 0.35770 0.35905 0.36102 Eigenvalues --- 0.36392 0.40723 0.41010 0.41213 0.41292 Eigenvalues --- 0.41966 0.42494 0.43998 0.44180 0.45085 Eigenvalues --- 0.45704 0.46104 0.46272 0.46862 0.47098 Eigenvalues --- 0.47172 0.48072 0.48461 0.49405 0.50351 Eigenvalues --- 0.51232 0.53055 0.53684 0.54638 0.59241 Eigenvalues --- 0.63036 0.64067 1.25517 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-1.12173813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.88001 0.11999 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001080 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 -0.00000 0.00000 0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 -0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 0.00000 -0.00000 0.00000 0.00000 2.97109 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63608 0.00000 0.00000 -0.00000 0.00000 2.63608 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 0.00000 -0.00000 0.00000 0.00000 2.62592 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62211 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 0.00000 -0.00000 0.00000 0.00000 2.62405 R46 2.04681 -0.00000 0.00000 0.00000 0.00000 2.04681 R47 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 0.00000 -0.00000 0.00000 0.00000 2.70508 A1 1.55793 -0.00000 0.00000 -0.00000 -0.00000 1.55793 A2 1.87564 0.00000 0.00000 0.00000 0.00000 1.87564 A3 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A4 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A5 2.27512 -0.00000 -0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A7 1.79287 0.00000 0.00000 0.00000 0.00000 1.79287 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 -0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 0.00000 -0.00000 0.00000 0.00000 1.93049 A12 1.91936 0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91033 -0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.97973 0.00000 -0.00000 -0.00000 -0.00000 1.97973 A17 1.85175 -0.00000 0.00000 -0.00000 -0.00000 1.85175 A18 1.91836 -0.00000 -0.00000 0.00000 0.00000 1.91836 A19 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A20 1.86906 0.00000 0.00000 0.00000 0.00000 1.86906 A21 1.95458 -0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88916 -0.00000 -0.00000 0.00000 0.00000 1.88916 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A25 1.94226 -0.00000 -0.00000 0.00000 0.00000 1.94226 A26 1.90639 -0.00000 -0.00000 -0.00000 -0.00000 1.90639 A27 2.14559 -0.00000 0.00000 -0.00000 -0.00000 2.14559 A28 2.10994 -0.00000 -0.00000 0.00000 0.00000 2.10994 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92866 -0.00000 -0.00000 0.00000 0.00000 1.92866 A31 1.93231 -0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91789 -0.00000 0.00000 0.00000 0.00000 1.91789 A33 1.89906 0.00000 -0.00000 -0.00000 -0.00000 1.89906 A34 1.89556 0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88949 0.00000 -0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 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-0.00000 1.92919 A55 2.14361 0.00000 0.00000 0.00000 0.00000 2.14361 A56 2.21037 -0.00000 -0.00000 -0.00000 -0.00000 2.21037 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10399 -0.00000 0.00000 -0.00000 -0.00000 2.10399 A59 2.25213 -0.00000 -0.00000 0.00000 0.00000 2.25213 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08420 0.00000 -0.00000 0.00000 0.00000 2.08420 A62 2.13031 -0.00000 -0.00000 -0.00000 -0.00000 2.13031 A63 2.12478 0.00000 0.00000 -0.00000 0.00000 2.12478 A64 2.08905 -0.00000 -0.00000 -0.00000 -0.00000 2.08905 A65 2.06936 0.00000 -0.00000 0.00000 0.00000 2.06936 A66 2.00297 -0.00000 -0.00000 -0.00000 -0.00000 2.00297 A67 2.12315 0.00000 0.00000 0.00000 0.00000 2.12315 A68 2.15705 -0.00000 -0.00000 -0.00000 -0.00000 2.15705 A69 2.11126 0.00000 -0.00000 0.00000 0.00000 2.11126 A70 2.10100 0.00000 -0.00000 -0.00000 -0.00000 2.10100 A71 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A72 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A73 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A74 2.09649 -0.00000 -0.00000 -0.00000 -0.00000 2.09649 A75 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A76 2.09777 0.00000 -0.00000 0.00000 0.00000 2.09777 A77 2.09273 -0.00000 -0.00000 -0.00000 -0.00000 2.09273 A78 2.09232 -0.00000 -0.00000 -0.00000 -0.00000 2.09232 A79 2.09862 0.00000 -0.00000 0.00000 0.00000 2.09862 A80 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.08917 -0.00000 -0.00000 -0.00000 -0.00000 2.08917 A82 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09766 0.00000 -0.00000 0.00000 0.00000 2.09766 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14129 0.00000 -0.00000 -0.00000 -0.00000 3.14129 D1 0.00671 0.00000 0.00000 0.00000 0.00000 0.00671 D2 3.11229 -0.00000 -0.00000 -0.00000 -0.00000 3.11229 D3 -0.00335 -0.00000 -0.00000 -0.00000 -0.00000 -0.00335 D4 3.13670 0.00000 -0.00000 0.00000 0.00000 3.13670 D5 -2.79917 -0.00000 0.00000 0.00000 0.00000 -2.79917 D6 -0.72163 0.00000 0.00000 0.00000 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0.00015 0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D115 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D119 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D120 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.829273D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764127 -1.779935 2.571981 2 9 0 -3.577647 -1.138829 1.743272 3 9 0 -7.049566 -1.127801 -1.420202 4 8 0 -0.882457 0.273938 -1.280059 5 7 0 -2.121946 2.064588 0.711957 6 7 0 1.551457 -1.020809 0.240449 7 7 0 -1.799109 2.770816 -0.408003 8 7 0 -3.447328 3.818479 0.734119 9 7 0 8.667684 0.998154 -1.656498 10 6 0 -1.573598 -0.217631 -0.146266 11 6 0 -0.893228 -1.575700 0.259514 12 6 0 -1.442880 0.809690 1.014340 13 6 0 -3.058479 -0.466940 -0.481467 14 6 0 -0.817685 -2.546787 -0.933197 15 6 0 0.479783 -1.401757 0.870059 16 6 0 -3.987513 -0.910665 0.465082 17 6 0 -3.547714 -0.259642 -1.777328 18 6 0 2.665925 -0.992439 1.062466 19 6 0 -5.327036 -1.140327 0.184427 20 6 0 -4.884689 -0.476018 -2.111363 21 6 0 -3.104852 2.705809 1.373198 22 6 0 2.426154 -1.373407 2.361610 23 6 0 -5.752071 -0.912956 -1.118863 24 6 0 3.960960 -0.571666 0.497349 25 6 0 -2.625180 3.807585 -0.348011 26 6 0 5.140710 -0.578138 1.264616 27 6 0 4.032420 -0.149819 -0.842720 28 6 0 6.350634 -0.176045 0.717148 29 6 0 5.237615 0.254243 -1.401656 30 6 0 6.408269 0.244490 -0.624014 31 6 0 7.654145 0.659949 -1.193475 32 1 0 -1.532849 -2.017388 1.027960 33 1 0 -0.384387 1.023911 1.174703 34 1 0 -1.873937 0.421695 1.936111 35 1 0 -0.168613 -2.145175 -1.712324 36 1 0 -1.810696 -2.718048 -1.355598 37 1 0 -0.414621 -3.508487 -0.604795 38 1 0 -1.072464 1.231336 -1.347521 39 1 0 -2.850939 0.073464 -2.536652 40 1 0 -6.007279 -1.482481 0.954548 41 1 0 -5.250658 -0.312041 -3.118260 42 1 0 -3.526643 2.336837 2.297261 43 1 0 3.115649 -1.435940 3.190309 44 1 0 -2.626706 4.576452 -1.108156 45 1 0 5.120293 -0.902604 2.299086 46 1 0 3.127633 -0.142549 -1.438088 47 1 0 7.252163 -0.186608 1.319619 48 1 0 5.278748 0.578013 -2.435886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466405 0.000000 3 F 8.798670 4.697011 0.000000 4 O 4.665602 4.289580 6.325958 0.000000 5 N 5.154558 3.666682 6.246510 2.951421 0.000000 6 N 2.575306 5.346038 8.760526 3.148373 4.820362 7 N 6.013303 4.803802 6.617482 2.799131 1.362825 8 N 7.242674 5.060660 6.487133 4.816560 2.198468 9 N 9.384244 12.886942 15.862140 9.584956 11.097882 10 C 3.910833 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098145 6.397074 2.406567 3.868611 12 C 3.742096 2.980822 6.412160 2.421853 1.458539 13 C 5.065552 2.381267 4.152919 2.433459 2.951268 14 C 3.921284 4.094292 6.409917 2.842710 5.066795 15 C 1.766468 4.158650 7.874734 3.047401 4.336996 16 C 5.269984 1.361550 3.602446 3.753688 3.520428 17 C 6.310289 3.628842 3.625493 2.763256 3.692072 18 C 2.552571 6.282286 10.028595 4.436457 5.691396 19 C 6.573567 2.343152 2.354167 4.888676 4.563153 20 C 7.452719 4.123820 2.364153 4.155883 4.696654 21 C 6.043838 3.891238 6.169313 4.229989 1.347036 22 C 1.723907 6.040116 10.205474 5.188681 5.935182 23 C 7.538888 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661892 11.190083 5.228088 6.633071 25 C 7.157802 5.454143 6.714374 4.048760 2.101147 26 C 4.723134 8.749470 12.494527 6.593932 7.748265 27 C 4.999919 8.098062 11.140033 4.952458 6.722859 28 C 6.100978 10.027495 13.602922 7.517242 8.763851 29 C 6.319791 9.462561 12.364675 6.121311 7.868154 30 C 6.794779 10.355489 13.551030 7.320242 8.823953 31 C 8.222167 11.747903 14.813729 8.545763 10.058610 32 H 2.777856 2.337678 6.100740 3.316645 4.136353 33 H 3.336618 3.898413 7.469136 2.614649 2.077559 34 H 3.494409 2.318415 6.360260 3.368771 2.063773 35 H 4.399849 4.957358 6.961889 2.559011 5.235910 36 H 4.789117 3.901159 5.475291 3.133579 5.219700 37 H 3.803846 4.597111 7.096129 3.870607 5.975614 38 H 5.272885 4.631051 6.426239 0.978399 2.457066 39 H 6.527015 4.507273 4.507546 2.343958 3.879364 40 H 6.968250 2.577459 2.617556 5.860229 5.266532 41 H 8.408995 5.207403 2.604791 4.775305 5.487055 42 H 5.952646 3.519909 6.183384 4.903518 2.135528 43 H 2.455670 6.854371 11.166170 6.236403 6.769662 44 H 8.089797 6.457505 7.224788 4.645813 3.142778 45 H 4.452007 8.718882 12.727501 7.087139 7.985815 46 H 4.934354 7.488285 10.224795 4.034756 6.087055 47 H 6.797184 10.879843 14.592187 8.552337 9.659765 48 H 7.142860 9.942265 12.487143 6.276053 8.178575 6 7 8 9 10 6 N 0.000000 7 N 5.101294 0.000000 8 N 6.974975 2.262447 0.000000 9 N 7.636446 10.689005 12.666602 0.000000 10 C 3.249710 3.008352 4.536091 10.423186 0.000000 11 C 2.506941 4.489811 5.987140 10.084982 1.572232 12 C 3.593841 2.448668 3.626175 10.459082 1.555469 13 C 4.698877 3.474834 4.471427 11.875610 1.542525 14 C 3.052686 5.432856 7.086013 10.151946 2.572087 15 C 1.300006 4.923124 6.533876 8.898584 2.579039 16 C 5.544617 4.370891 4.767492 12.972999 2.584768 17 C 5.536456 3.757173 4.790461 12.280579 2.561106 18 C 1.385119 6.021702 7.786181 6.883047 4.476038 19 C 6.879760 5.300404 5.331530 14.276355 3.879306 20 C 6.873994 4.792095 5.348409 13.639901 3.858975 21 C 6.070586 2.209494 1.328061 12.275494 3.633182 22 C 2.321367 6.534385 8.006385 7.792701 4.860379 23 C 7.429730 5.449901 5.579594 14.555781 4.346155 24 C 2.464433 6.720881 8.614648 5.408942 5.583092 25 C 6.411238 1.326982 1.359063 11.710415 4.165200 26 C 3.758671 7.885064 9.662612 4.843259 6.870407 27 C 2.843774 6.536498 8.612806 4.844147 5.649521 28 C 4.896220 8.738894 10.580953 3.518758 7.971241 29 C 4.232023 7.538963 9.627749 3.519052 6.941995 30 C 5.092828 8.590113 10.571222 2.595956 8.009495 31 C 6.490291 9.717856 11.701907 1.164489 9.328346 32 H 3.335609 5.005975 6.148895 10.970446 2.149323 33 H 2.966683 2.749195 4.169572 9.484533 2.168089 34 H 4.085269 3.319463 3.931727 11.151903 2.198917 35 H 2.834813 5.341043 7.231890 9.378901 2.853410 36 H 4.090484 5.570072 7.054904 11.121922 2.787612 37 H 3.281531 6.433132 8.042042 10.193340 3.518979 38 H 3.805098 1.944404 4.082464 9.747837 1.947731 39 H 5.318911 3.593495 5.007870 11.589150 2.725854 40 H 7.606417 6.136430 5.890850 15.110449 4.740165 41 H 7.619190 5.363087 5.929083 14.056088 4.728893 42 H 6.425836 3.239006 2.155218 12.888983 4.038628 43 H 3.364625 7.402667 8.758678 7.761537 5.882690 44 H 7.113727 2.106051 2.154513 11.860360 5.001750 45 H 4.121717 8.288575 9.906658 5.643005 7.159408 46 H 2.464378 5.815631 7.977365 5.660483 4.876066 47 H 5.861616 9.677632 11.439521 3.502091 8.946723 48 H 4.859187 7.682236 9.833308 3.502693 7.268429 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545070 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171613 3.120331 1.398553 3.831434 4.512417 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486899 5.952199 4.305138 2.232438 19 C 4.455765 4.424702 2.458295 4.854015 5.852997 20 C 4.770966 4.823807 2.447792 4.713457 6.206724 21 C 4.945998 2.546801 3.675359 6.175788 5.474929 22 C 3.934213 4.642249 6.243875 4.770228 2.452324 23 C 5.093870 5.107563 2.803684 5.201158 6.559782 24 C 4.962639 5.601509 7.088129 5.364981 3.598132 25 C 5.687575 3.498744 4.298502 6.632310 6.185607 26 C 6.197884 6.732931 8.383786 6.648943 4.749554 27 C 5.245003 5.860737 7.107173 5.410837 4.137896 28 C 7.392023 7.861225 9.489611 7.728445 5.999387 29 C 6.610250 7.125627 8.378068 6.688190 5.526300 30 C 7.576647 8.040162 9.494513 7.752499 6.331614 31 C 8.953596 9.362303 10.795237 9.062164 7.744693 32 H 1.093029 2.828542 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480847 4.169038 2.592964 34 H 2.786101 1.089042 2.835047 4.261513 3.162506 35 H 2.176583 4.217782 3.561294 1.090700 2.764379 36 H 2.180663 4.265775 2.718190 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809303 3.776282 39 H 3.790899 3.890271 2.135157 3.683871 4.987550 40 H 5.161907 5.107971 3.433495 5.623897 6.488114 41 H 5.656270 5.730257 3.432539 5.424005 7.066266 42 H 5.137630 2.884464 3.975131 6.451674 5.662635 43 H 4.967915 5.527918 7.248500 5.805894 3.511769 44 H 6.536394 4.482737 5.100487 7.351442 7.021580 45 H 6.385558 6.903460 8.649485 6.957771 4.881148 46 H 4.593811 5.273590 6.268041 4.647668 3.731522 47 H 8.330714 8.757258 10.470522 8.704486 6.895203 48 H 7.070852 7.558969 8.626762 7.013483 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680703 6.871007 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206805 2.430562 0.000000 21 C 3.831794 4.349234 6.861156 4.598265 5.043214 22 C 6.704183 7.352441 1.374919 8.056451 8.617495 23 C 2.371193 2.391565 8.696389 1.389575 1.388641 24 C 7.955763 7.851860 1.474287 9.310648 9.222799 25 C 4.977847 4.408668 7.281859 5.662627 5.154032 26 C 9.169202 9.211057 2.517354 10.538338 10.579049 27 C 8.161406 7.638323 2.491395 9.467605 9.012806 28 C 10.367280 10.208169 3.789832 11.729519 11.589777 29 C 9.483918 8.808360 3.773553 10.773687 10.173396 30 C 10.516311 10.035233 4.287114 11.844352 11.413248 31 C 11.863635 11.254696 5.718566 13.177658 12.623600 32 H 2.750826 3.875434 4.322200 3.984550 4.844171 33 H 4.150742 4.513162 3.658233 5.485831 5.770678 34 H 2.899364 4.129816 4.834603 4.175188 5.123725 35 H 4.566083 3.870115 4.130722 5.587192 5.018634 36 H 3.364526 3.039548 5.372606 4.150365 3.879086 37 H 4.545203 4.663272 4.312774 5.510252 5.607773 38 H 4.046135 2.921406 4.972803 5.106176 4.246359 39 H 3.357189 1.083065 6.672749 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416576 41 H 3.846327 2.168147 8.978513 3.405824 1.083819 42 H 3.757067 4.831607 7.138396 4.449287 5.403000 43 H 7.626118 8.394135 2.219608 8.966696 9.645443 44 H 5.868162 4.968284 7.983488 6.453225 5.624266 45 H 9.290628 9.600255 2.749768 10.661847 10.942289 46 H 7.405225 6.684988 2.681093 8.666577 8.047472 47 H 11.295344 11.235380 4.663590 12.666274 12.615806 48 H 9.823205 8.890545 4.640219 11.058995 10.223098 21 22 23 24 25 21 C 0.000000 22 C 6.943269 0.000000 23 C 5.129679 8.899949 0.000000 24 C 7.838025 2.544383 9.852492 0.000000 25 C 2.099180 7.726623 5.714471 7.954226 0.000000 26 C 8.876113 3.033918 11.155526 1.407321 9.063343 27 C 8.000346 3.787478 9.818090 1.406715 7.760761 28 C 9.906649 4.420348 12.263338 2.432154 9.877708 29 C 9.127252 4.971491 11.055113 2.432734 8.692522 30 C 10.027284 5.233430 12.225320 2.812986 9.714681 31 C 11.248527 6.641164 13.498379 4.244453 10.783642 32 H 4.989887 4.226942 4.861117 5.705576 6.084143 33 H 3.204545 3.880081 6.150116 4.678324 3.884411 34 H 2.655032 4.679127 5.114107 6.091209 4.152810 35 H 6.455540 4.891358 5.748528 4.940846 6.582661 36 H 6.208010 5.794531 4.341525 6.430582 6.653007 37 H 7.054592 4.629053 5.957300 5.383805 7.647053 38 H 3.702294 5.725616 5.152572 5.655945 3.169702 39 H 4.720237 7.343985 3.376347 7.484872 4.334141 40 H 5.112839 8.550703 2.165300 10.020200 6.412492 41 H 5.821091 9.491518 2.147115 9.899188 5.615936 42 H 1.080713 7.014688 5.213789 8.231844 3.158037 43 H 7.690943 1.079840 9.873142 2.951873 8.542329 44 H 3.144050 8.542335 6.316774 8.513407 1.081193 45 H 9.029447 2.735681 11.396964 2.167909 9.443800 46 H 7.406777 4.055218 8.918777 2.150463 7.063051 47 H 10.753451 5.077854 13.250807 3.414150 10.784084 48 H 9.450999 5.912808 11.208769 3.414996 8.789848 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418750 2.418258 1.406729 1.405437 0.000000 31 C 3.727255 3.727686 2.459371 2.459177 1.431467 32 H 6.831093 6.161126 8.101633 7.543376 8.420598 33 H 5.753377 4.995580 6.856367 6.231928 7.069870 34 H 7.117292 6.552372 8.335871 7.857665 8.670674 35 H 6.285435 4.731420 7.230518 5.922923 7.081687 36 H 7.730898 6.403190 8.795759 7.649531 8.767168 37 H 6.553118 5.577942 7.656461 6.836732 7.786979 38 H 6.978610 5.312462 7.832367 6.385510 7.580152 39 H 8.873594 7.092241 9.763115 8.169798 9.456234 40 H 11.188907 10.285996 12.429045 11.619619 12.634086 41 H 11.280999 9.559285 12.219609 10.642898 11.935727 42 H 9.202523 8.554669 10.313677 9.738141 10.564764 43 H 2.923181 4.331270 4.262510 5.333442 5.311710 44 H 9.619386 8.170192 10.320397 8.978595 10.031503 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414553 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.388011 3.254227 0.000000 34 H 10.031721 2.624921 1.777966 0.000000 35 H 8.326672 3.063760 4.292388 4.775776 0.000000 36 H 10.050888 2.499894 4.736986 4.549432 1.775352 37 H 9.100956 2.477841 4.869308 4.902259 1.773629 38 H 8.746652 4.050811 2.622611 3.475647 3.514378 39 H 10.606831 4.337681 4.556466 4.591449 3.577254 40 H 13.994231 4.506888 6.160144 4.655520 6.453015 41 H 13.083711 5.824213 6.625322 6.122686 5.582492 42 H 11.832464 4.954353 3.585761 2.555314 6.887785 43 H 6.648929 5.159686 4.729036 5.469898 5.943501 44 H 11.001916 7.016996 4.781212 5.205404 7.182445 45 H 4.589113 6.864605 5.939462 7.127747 6.753364 46 H 4.603601 5.596115 4.530077 6.059645 3.866646 47 H 2.682144 8.978488 7.733257 9.167104 8.252065 48 H 2.681941 8.070451 6.730994 8.384492 6.132946 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017796 4.842553 0.000000 39 H 3.204611 4.743215 2.432626 0.000000 40 H 4.947192 6.149315 6.084137 4.957008 0.000000 41 H 4.552931 6.318388 4.793207 2.499107 4.304669 42 H 6.468363 7.230106 4.530956 5.380163 4.748013 43 H 6.824803 5.582210 6.726556 8.406935 9.393008 44 H 7.344170 8.397198 3.696318 4.729459 7.238349 45 H 8.043082 6.771885 7.496778 9.374306 11.223498 46 H 5.570197 4.956963 4.420021 6.082502 9.537649 47 H 9.782658 8.574254 8.855711 10.817169 13.327617 48 H 7.892481 7.243399 6.476825 8.145952 11.963072 41 42 43 44 45 41 H 0.000000 42 H 6.270300 0.000000 43 H 10.538324 7.690996 0.000000 44 H 5.901102 4.174042 9.359503 0.000000 45 H 11.715504 9.233823 2.257726 10.081931 0.000000 46 H 8.546781 8.023689 4.805733 7.449177 4.302888 47 H 13.267669 11.113335 4.708616 11.232670 2.452931 48 H 10.588966 10.150421 6.355240 8.958045 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310782 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690372 0.0620771 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2511100353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2423 751. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3499. Iteration 1 A^-1*A deviation from orthogonality is 3.49D-15 for 1637 723. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003303 -0.000002362 2 9 0.000000456 -0.000002870 -0.000000672 3 9 -0.000000032 0.000000829 -0.000000181 4 8 -0.000000267 0.000001469 0.000000595 5 7 -0.000000235 -0.000001427 0.000003351 6 7 -0.000000021 -0.000000171 -0.000001428 7 7 -0.000000407 0.000000315 0.000003894 8 7 -0.000000287 -0.000001594 0.000005634 9 7 -0.000000441 0.000003443 0.000000009 10 6 0.000000098 -0.000000085 0.000000134 11 6 0.000000252 -0.000000444 -0.000001762 12 6 0.000000087 -0.000001633 0.000001431 13 6 0.000000028 0.000000206 -0.000000036 14 6 0.000000224 0.000001080 -0.000003124 15 6 0.000000444 -0.000001052 -0.000001936 16 6 0.000000083 -0.000001247 -0.000000451 17 6 -0.000000363 0.000001801 0.000000281 18 6 0.000000254 -0.000001031 -0.000001615 19 6 0.000000115 -0.000001036 -0.000000573 20 6 -0.000000330 0.000002021 0.000000378 21 6 -0.000000256 -0.000002104 0.000004193 22 6 0.000000564 -0.000002827 -0.000001997 23 6 0.000000006 0.000000627 -0.000000127 24 6 0.000000153 -0.000000096 -0.000001320 25 6 -0.000000839 0.000000194 0.000005763 26 6 0.000000472 -0.000000898 -0.000001473 27 6 -0.000000101 0.000001747 -0.000000904 28 6 0.000000154 0.000000009 -0.000001303 29 6 -0.000000136 0.000002608 -0.000000311 30 6 -0.000000138 0.000001747 -0.000000596 31 6 -0.000000492 0.000002644 -0.000000207 32 1 0.000000472 -0.000001608 -0.000002300 33 1 0.000000032 -0.000001596 0.000001558 34 1 0.000000238 -0.000002844 0.000000978 35 1 0.000000018 0.000002222 -0.000002675 36 1 0.000000162 0.000001502 -0.000003165 37 1 0.000000398 0.000000731 -0.000004445 38 1 -0.000000426 0.000001620 0.000001950 39 1 -0.000000411 0.000002912 0.000000710 40 1 0.000000385 -0.000002161 -0.000000836 41 1 -0.000000482 0.000003325 0.000000591 42 1 0.000000037 -0.000003583 0.000003786 43 1 0.000000762 -0.000003767 -0.000002277 44 1 -0.000000853 0.000001002 0.000006621 45 1 0.000000502 -0.000002308 -0.000001886 46 1 -0.000000238 0.000002345 -0.000000570 47 1 0.000000194 -0.000000696 -0.000001340 48 1 -0.000000521 0.000003981 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006621 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000043 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= -6.82D-11 DEPred=-1.83D-12 R= 3.73D+01 Trust test= 3.73D+01 RLast= 2.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -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 --- 0.00045 0.00239 0.00309 0.00332 0.00525 Eigenvalues --- 0.00709 0.00962 0.01389 0.01411 0.01470 Eigenvalues --- 0.01720 0.01743 0.01869 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02117 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02165 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02254 0.02400 Eigenvalues --- 0.02444 0.02535 0.02907 0.03759 0.04117 Eigenvalues --- 0.04786 0.04906 0.05303 0.05505 0.05568 Eigenvalues --- 0.05619 0.05739 0.05864 0.06237 0.07009 Eigenvalues --- 0.07897 0.08263 0.08334 0.09410 0.12719 Eigenvalues --- 0.14182 0.15187 0.15686 0.15978 0.15999 Eigenvalues --- 0.16001 0.16003 0.16003 0.16011 0.16017 Eigenvalues --- 0.16022 0.16062 0.16134 0.16274 0.17056 Eigenvalues --- 0.17879 0.18958 0.19617 0.19838 0.21978 Eigenvalues --- 0.22425 0.22762 0.23018 0.23896 0.23988 Eigenvalues --- 0.24097 0.24333 0.24823 0.24981 0.25003 Eigenvalues --- 0.25092 0.25547 0.25774 0.26029 0.26300 Eigenvalues --- 0.26838 0.27564 0.28475 0.28824 0.30399 Eigenvalues --- 0.31237 0.31743 0.33031 0.34247 0.34423 Eigenvalues --- 0.34533 0.34665 0.34682 0.34820 0.35101 Eigenvalues --- 0.35344 0.35436 0.35464 0.35536 0.35561 Eigenvalues --- 0.35634 0.35657 0.35731 0.35909 0.36109 Eigenvalues --- 0.36244 0.40698 0.41003 0.41190 0.41432 Eigenvalues --- 0.41965 0.42486 0.43931 0.44200 0.45059 Eigenvalues --- 0.45711 0.46117 0.46262 0.46879 0.47105 Eigenvalues --- 0.47181 0.48067 0.48506 0.49357 0.50496 Eigenvalues --- 0.51243 0.53114 0.53682 0.54648 0.59133 Eigenvalues --- 0.63220 0.63597 1.25545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.51452191D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.54265770D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 -0.00000 0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 -0.00000 0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 -0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 -0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 0.00000 0.00000 0.00000 0.00000 2.65945 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62405 -0.00000 0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 0.00000 0.00000 0.00000 2.04681 R47 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R50 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 -0.00000 0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 0.00000 0.00000 0.00000 0.00000 1.55793 A2 1.87564 -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 0.000240 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-4.658612D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779951 2.571985 2 9 0 -3.577649 -1.138813 1.743281 3 9 0 -7.049570 -1.127795 -1.420191 4 8 0 -0.882455 0.273916 -1.280067 5 7 0 -2.121933 2.064588 0.711937 6 7 0 1.551453 -1.020815 0.240455 7 7 0 -1.799094 2.770805 -0.408030 8 7 0 -3.447299 3.818491 0.734092 9 7 0 8.667666 0.998201 -1.656488 10 6 0 -1.573597 -0.217641 -0.146268 11 6 0 -0.893231 -1.575709 0.259521 12 6 0 -1.442872 0.809689 1.014330 13 6 0 -3.058479 -0.466945 -0.481465 14 6 0 -0.817692 -2.546805 -0.933183 15 6 0 0.479780 -1.401766 0.870065 16 6 0 -3.987515 -0.910658 0.465088 17 6 0 -3.547715 -0.259657 -1.777328 18 6 0 2.665922 -0.992448 1.062469 19 6 0 -5.327039 -1.140315 0.184437 20 6 0 -4.884690 -0.476029 -2.111360 21 6 0 -3.104829 2.705823 1.373178 22 6 0 2.426155 -1.373422 2.361613 23 6 0 -5.752074 -0.912954 -1.118856 24 6 0 3.960954 -0.571666 0.497353 25 6 0 -2.625157 3.807582 -0.348042 26 6 0 5.140716 -0.578193 1.264601 27 6 0 4.032399 -0.149755 -0.842697 28 6 0 6.350638 -0.176087 0.717135 29 6 0 5.237591 0.254319 -1.401631 30 6 0 6.408257 0.244513 -0.624007 31 6 0 7.654129 0.659985 -1.193467 32 1 0 -1.532854 -2.017390 1.027971 33 1 0 -0.384379 1.023906 1.174690 34 1 0 -1.873931 0.421704 1.936104 35 1 0 -0.168617 -2.145200 -1.712312 36 1 0 -1.810703 -2.718065 -1.355583 37 1 0 -0.414632 -3.508504 -0.604774 38 1 0 -1.072458 1.231314 -1.347536 39 1 0 -2.850938 0.073439 -2.536655 40 1 0 -6.007284 -1.482459 0.954561 41 1 0 -5.250660 -0.312060 -3.118258 42 1 0 -3.526619 2.336863 2.297246 43 1 0 3.115650 -1.435952 3.190311 44 1 0 -2.626680 4.576442 -1.108194 45 1 0 5.120312 -0.902714 2.299054 46 1 0 3.127604 -0.142445 -1.438051 47 1 0 7.252175 -0.186693 1.319592 48 1 0 5.278713 0.578140 -2.435846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466413 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665609 4.289581 6.325958 0.000000 5 N 5.154572 3.666683 6.246511 2.951422 0.000000 6 N 2.575306 5.346036 8.760524 3.148368 4.820350 7 N 6.013317 4.803802 6.617481 2.799130 1.362825 8 N 7.242688 5.060663 6.487143 4.816562 2.198468 9 N 9.384243 12.886931 15.862131 9.584940 11.097840 10 C 3.910840 2.904338 5.695397 1.415911 2.499152 11 C 2.852375 3.098148 6.397075 2.406567 3.868611 12 C 3.742109 2.980823 6.412161 2.421854 1.458539 13 C 5.065557 2.381268 4.152919 2.433459 2.951270 14 C 3.921278 4.094296 6.409920 2.842708 5.066795 15 C 1.766468 4.158652 7.874735 3.047402 4.336995 16 C 5.269990 1.361551 3.602445 3.753688 3.520429 17 C 6.310294 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282286 10.028595 4.436455 5.691388 19 C 6.573571 2.343152 2.354167 4.888676 4.563154 20 C 7.452723 4.123820 2.364153 4.155882 4.696656 21 C 6.043852 3.891242 6.169321 4.229991 1.347036 22 C 1.723907 6.040119 10.205476 5.188685 5.935186 23 C 7.538891 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661889 11.190081 5.228082 6.633053 25 C 7.157817 5.454145 6.714379 4.048762 2.101147 26 C 4.723135 8.749476 12.494529 6.593938 7.748277 27 C 4.999919 8.098047 11.140023 4.952432 6.722798 28 C 6.100978 10.027497 13.602922 7.517243 8.763852 29 C 6.319791 9.462545 12.364664 6.121285 7.868090 30 C 6.794779 10.355480 13.551024 7.320230 8.823920 31 C 8.222167 11.747893 14.813721 8.545748 10.058571 32 H 2.777856 2.337681 6.100741 3.316645 4.136355 33 H 3.336633 3.898414 7.469137 2.614650 2.077559 34 H 3.494422 2.318415 6.360260 3.368771 2.063773 35 H 4.399843 4.957362 6.961894 2.559009 5.235909 36 H 4.789113 3.901165 5.475296 3.133576 5.219701 37 H 3.803836 4.597116 7.096132 3.870605 5.975614 38 H 5.272894 4.631051 6.426238 0.978399 2.457066 39 H 6.527018 4.507273 4.507546 2.343956 3.879366 40 H 6.968255 2.577459 2.617555 5.860229 5.266532 41 H 8.408998 5.207403 2.604791 4.775304 5.487057 42 H 5.952659 3.519915 6.183395 4.903521 2.135528 43 H 2.455671 6.854374 11.166172 6.236407 6.769667 44 H 8.089810 6.457507 7.224792 4.645814 3.142779 45 H 4.452008 8.718896 12.727509 7.087155 7.985858 46 H 4.934353 7.488260 10.224779 4.034710 6.086960 47 H 6.797185 10.879851 14.592190 8.552345 9.659783 48 H 7.142859 9.942242 12.487126 6.276015 8.178485 6 7 8 9 10 6 N 0.000000 7 N 5.101283 0.000000 8 N 6.974961 2.262447 0.000000 9 N 7.636446 10.688959 12.666542 0.000000 10 C 3.249704 3.008352 4.536095 10.423171 0.000000 11 C 2.506941 4.489811 5.987142 10.084982 1.572231 12 C 3.593829 2.448668 3.626175 10.459052 1.555469 13 C 4.698874 3.474834 4.471434 11.875597 1.542526 14 C 3.052690 5.432855 7.086017 10.151958 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544615 4.370891 4.767498 12.972988 2.584768 17 C 5.536453 3.757174 4.790470 12.280567 2.561106 18 C 1.385119 6.021695 7.786170 6.883047 4.476035 19 C 6.879758 5.300403 5.331538 14.276345 3.879307 20 C 6.873992 4.792095 5.348420 13.639890 3.858975 21 C 6.070573 2.209495 1.328061 12.275442 3.633185 22 C 2.321367 6.534391 8.006387 7.792701 4.860381 23 C 7.429729 5.449900 5.579603 14.555771 4.346155 24 C 2.464433 6.720863 8.614624 5.408941 5.583085 25 C 6.411226 1.326983 1.359063 11.710358 4.165202 26 C 3.758671 7.885078 9.662623 4.843258 6.870411 27 C 2.843775 6.536431 8.612731 4.844146 5.649497 28 C 4.896219 8.738896 10.580950 3.518758 7.971241 29 C 4.232024 7.538892 9.627666 3.519051 6.941971 30 C 5.092828 8.590076 10.571175 2.595956 8.009483 31 C 6.490291 9.717813 11.701852 1.164489 9.328332 32 H 3.335609 5.005976 6.148899 10.970447 2.149323 33 H 2.966669 2.749196 4.169570 9.484500 2.168089 34 H 4.085259 3.319464 3.931728 11.151875 2.198917 35 H 2.834816 5.341041 7.231892 9.378912 2.853410 36 H 4.090487 5.570071 7.054909 11.121932 2.787612 37 H 3.281539 6.433131 8.042045 10.193361 3.518978 38 H 3.805090 1.944404 4.082466 9.747810 1.947731 39 H 5.318907 3.593495 5.007879 11.589137 2.725854 40 H 7.606416 6.136430 5.890857 15.110440 4.740165 41 H 7.619188 5.363087 5.929094 14.056078 4.728893 42 H 6.425823 3.239006 2.155218 12.888933 4.038631 43 H 3.364625 7.402674 8.758681 7.761535 5.882693 44 H 7.113714 2.106051 2.154512 11.860298 5.001751 45 H 4.121715 8.288620 9.906707 5.643005 7.159423 46 H 2.464380 5.815524 7.977253 5.660483 4.876028 47 H 5.861615 9.677652 11.439540 3.502090 8.946729 48 H 4.859188 7.682133 9.833192 3.502692 7.268396 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171615 3.120331 1.398553 3.831438 4.512418 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486893 5.952198 4.305139 2.232438 19 C 4.455767 4.424703 2.458295 4.854019 5.852999 20 C 4.770966 4.823808 2.447792 4.713458 6.206724 21 C 4.946000 2.546801 3.675365 6.175792 5.474928 22 C 3.934213 4.642253 6.243877 4.770225 2.452324 23 C 5.093871 5.107564 2.803684 5.201161 6.559783 24 C 4.962639 5.601495 7.088124 5.364985 3.598132 25 C 5.687576 3.498745 4.298506 6.632311 6.185606 26 C 6.197883 6.732940 8.383790 6.648934 4.749554 27 C 5.245004 5.860689 7.107155 5.410861 4.137897 28 C 7.392022 7.861226 9.489611 7.728441 5.999387 29 C 6.610251 7.125580 8.378050 6.688213 5.526300 30 C 7.576646 8.040137 9.494503 7.752509 6.331614 31 C 8.953595 9.362275 10.795225 9.062174 7.744692 32 H 1.093029 2.828544 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592962 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217781 3.561296 1.090700 2.764378 36 H 2.180663 4.265775 2.718192 1.092622 3.454340 37 H 2.170659 4.724994 4.031900 1.093241 2.722768 38 H 3.239465 2.427629 2.752897 3.809302 3.776282 39 H 3.790898 3.890271 2.135157 3.683869 4.987549 40 H 5.161909 5.107971 3.433495 5.623902 6.488116 41 H 5.656270 5.730258 3.432539 5.424006 7.066266 42 H 5.137633 2.884464 3.975139 6.451679 5.662634 43 H 4.967916 5.527922 7.248502 5.805892 3.511769 44 H 6.536395 4.482737 5.100490 7.351443 7.021579 45 H 6.385555 6.903493 8.649497 6.957750 4.881147 46 H 4.593813 5.273517 6.268013 4.647709 3.731523 47 H 8.330712 8.757272 10.470528 8.704475 6.895203 48 H 7.070853 7.558904 8.626736 7.013517 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762592 1.394954 8.206804 2.430562 0.000000 21 C 3.831801 4.349242 6.861146 4.598272 5.043223 22 C 6.704186 7.352443 1.374919 8.056454 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955760 7.851855 1.474287 9.310645 9.222795 25 C 4.977850 4.408674 7.281850 5.662631 5.154038 26 C 9.169207 9.211060 2.517354 10.538342 10.579051 27 C 8.161390 7.638308 2.491395 9.467592 9.012793 28 C 10.367281 10.208169 3.789832 11.729520 11.589777 29 C 9.483901 8.808344 3.773553 10.773673 10.173382 30 C 10.516302 10.035224 4.287114 11.844345 11.413240 31 C 11.863624 11.254685 5.718565 13.177648 12.623590 32 H 2.750827 3.875434 4.322200 3.984552 4.844171 33 H 4.150742 4.513163 3.658225 5.485832 5.770679 34 H 2.899364 4.129816 4.834597 4.175188 5.123725 35 H 4.566086 3.870116 4.130722 5.587197 5.018637 36 H 3.364531 3.039547 5.372607 4.150370 3.879087 37 H 4.545206 4.663271 4.312778 5.510256 5.607774 38 H 4.046134 2.921405 4.972799 5.106175 4.246358 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757075 4.831616 7.138385 4.449297 5.403011 43 H 7.626121 8.394137 2.219608 8.966699 9.645445 44 H 5.868164 4.968289 7.983480 6.453228 5.624271 45 H 9.290640 9.600265 2.749768 10.661857 10.942297 46 H 7.405201 6.684963 2.681093 8.666557 8.047452 47 H 11.295350 11.235384 4.663590 12.666279 12.615810 48 H 9.823182 8.890521 4.640219 11.058976 10.223078 21 22 23 24 25 21 C 0.000000 22 C 6.943272 0.000000 23 C 5.129687 8.899951 0.000000 24 C 7.838004 2.544384 9.852489 0.000000 25 C 2.099180 7.726627 5.714475 7.954204 0.000000 26 C 8.876124 3.033920 11.155529 1.407321 9.063356 27 C 8.000279 3.787477 9.818078 1.406715 7.760686 28 C 9.906647 4.420349 12.263338 2.432154 9.877707 29 C 9.127180 4.971491 11.055100 2.432734 8.692441 30 C 10.027243 5.233429 12.225313 2.812986 9.714637 31 C 11.248479 6.641163 13.498370 4.244452 10.783590 32 H 4.989891 4.226943 4.861117 5.705576 6.084146 33 H 3.204543 3.880085 6.150117 4.678307 3.884411 34 H 2.655032 4.679131 5.114107 6.091197 4.152810 35 H 6.455542 4.891354 5.748531 4.940849 6.582661 36 H 6.208016 5.794529 4.341529 6.430585 6.653010 37 H 7.054596 4.629049 5.957302 5.383814 7.647055 38 H 3.702296 5.725620 5.152571 5.655935 3.169703 39 H 4.720244 7.343986 3.376347 7.484867 4.334147 40 H 5.112846 8.550705 2.165300 10.020197 6.412495 41 H 5.821100 9.491520 2.147115 9.899185 5.615943 42 H 1.080713 7.014689 5.213800 8.231823 3.158037 43 H 7.690945 1.079840 9.873145 2.951873 8.542333 44 H 3.144050 8.542340 6.316777 8.513385 1.081193 45 H 9.029492 2.735683 11.396973 2.167909 9.443849 46 H 7.406677 4.055217 8.918759 2.150463 7.062937 47 H 10.753467 5.077855 13.250811 3.414150 10.784105 48 H 9.450898 5.912807 11.208750 3.414996 8.789731 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831092 6.161128 8.101633 7.543378 8.420599 33 H 5.753388 4.995524 6.856368 6.231873 7.069842 34 H 7.117302 6.552331 8.335872 7.857623 8.670652 35 H 6.285424 4.731445 7.230512 5.922947 7.081696 36 H 7.730889 6.403211 8.795754 7.649551 8.767176 37 H 6.553105 5.577982 7.656456 6.836771 7.786997 38 H 6.978619 5.312418 7.832368 6.385466 7.580130 39 H 8.873596 7.092224 9.763114 8.169779 9.456224 40 H 11.188911 10.285984 12.429046 11.619606 12.634079 41 H 11.281001 9.559273 12.219608 10.642885 11.935719 42 H 9.202532 8.554605 10.313673 9.738072 10.564725 43 H 2.923183 4.331268 4.262511 5.333440 5.311708 44 H 9.619400 8.170114 10.320396 8.978508 10.031457 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387980 3.254228 0.000000 34 H 10.031695 2.624922 1.777966 0.000000 35 H 8.326681 3.063760 4.292385 4.775775 0.000000 36 H 10.050898 2.499895 4.736985 4.549434 1.775352 37 H 9.100976 2.477841 4.869307 4.902259 1.773630 38 H 8.746626 4.050811 2.622612 3.475646 3.514376 39 H 10.606819 4.337679 4.556466 4.591449 3.577253 40 H 13.994223 4.506890 6.160145 4.655520 6.453020 41 H 13.083702 5.824212 6.625323 6.122686 5.582494 42 H 11.832418 4.954359 3.585758 2.555315 6.887788 43 H 6.648928 5.159688 4.729041 5.469903 5.943497 44 H 11.001860 7.016998 4.781212 5.205404 7.182444 45 H 4.589113 6.864603 5.939501 7.127780 6.753340 46 H 4.603601 5.596119 4.529990 6.059582 3.866694 47 H 2.682143 8.978487 7.733272 9.167118 8.252052 48 H 2.681941 8.070454 6.730920 8.384434 6.132983 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017793 4.842552 0.000000 39 H 3.204608 4.743213 2.432626 0.000000 40 H 4.947199 6.149320 6.084136 4.957008 0.000000 41 H 4.552932 6.318388 4.793206 2.499107 4.304669 42 H 6.468370 7.230110 4.530958 5.380170 4.748022 43 H 6.824802 5.582207 6.726561 8.406936 9.393011 44 H 7.344171 8.397198 3.696318 4.729464 7.238351 45 H 8.043061 6.771851 7.496806 9.374315 11.223509 46 H 5.570233 4.957030 4.419947 6.082475 9.537631 47 H 9.782646 8.574237 8.855724 10.817172 13.327622 48 H 7.892512 7.243456 6.476761 8.145925 11.963053 41 42 43 44 45 41 H 0.000000 42 H 6.270311 0.000000 43 H 10.538326 7.690997 0.000000 44 H 5.901108 4.174042 9.359507 0.000000 45 H 11.715511 9.233865 2.257731 10.081982 0.000000 46 H 8.546763 8.023596 4.805730 7.449059 4.302888 47 H 13.267672 11.113350 4.708618 11.232692 2.452932 48 H 10.588948 10.150326 6.355238 8.957919 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690366 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2514421321 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2344 1779. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003295 -0.000002287 2 9 0.000000451 -0.000002828 -0.000000899 3 9 -0.000000155 0.000000805 -0.000000219 4 8 -0.000000265 0.000001633 0.000000666 5 7 -0.000000256 -0.000000999 0.000003082 6 7 0.000000397 -0.000000033 -0.000001507 7 7 -0.000000559 0.000000157 0.000004207 8 7 -0.000000699 -0.000001433 0.000005956 9 7 -0.000000289 0.000003498 -0.000000070 10 6 -0.000000159 -0.000000031 0.000000062 11 6 0.000000249 -0.000000544 -0.000001874 12 6 -0.000000002 -0.000001555 0.000001446 13 6 -0.000000093 0.000000126 0.000000077 14 6 0.000000182 0.000001108 -0.000003083 15 6 0.000000255 -0.000001144 -0.000001716 16 6 0.000000372 -0.000001170 -0.000000455 17 6 -0.000000126 0.000001811 0.000000524 18 6 0.000000387 -0.000001016 -0.000001665 19 6 0.000000252 -0.000001063 -0.000000412 20 6 -0.000000230 0.000002092 0.000000209 21 6 -0.000000082 -0.000002539 0.000004262 22 6 0.000000588 -0.000002743 -0.000002218 23 6 -0.000000144 0.000000577 -0.000000079 24 6 0.000000148 -0.000000079 -0.000001265 25 6 -0.000000315 -0.000000110 0.000005372 26 6 0.000000096 -0.000000945 -0.000001534 27 6 -0.000000130 0.000001624 -0.000000575 28 6 0.000000134 -0.000000006 -0.000001155 29 6 -0.000000295 0.000002599 -0.000000446 30 6 -0.000000011 0.000001806 -0.000000709 31 6 -0.000000565 0.000002590 -0.000000146 32 1 0.000000449 -0.000001594 -0.000002280 33 1 0.000000030 -0.000001652 0.000001529 34 1 0.000000263 -0.000002855 0.000000988 35 1 0.000000022 0.000002211 -0.000002686 36 1 0.000000177 0.000001507 -0.000003163 37 1 0.000000414 0.000000707 -0.000004442 38 1 -0.000000396 0.000001593 0.000001911 39 1 -0.000000490 0.000002908 0.000000678 40 1 0.000000348 -0.000002173 -0.000000837 41 1 -0.000000496 0.000003331 0.000000560 42 1 0.000000030 -0.000003542 0.000003760 43 1 0.000000681 -0.000003795 -0.000002301 44 1 -0.000000895 0.000001128 0.000006583 45 1 0.000000528 -0.000002268 -0.000001948 46 1 -0.000000222 0.000002326 -0.000000600 47 1 0.000000246 -0.000000679 -0.000001312 48 1 -0.000000497 0.000003952 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000305 RMS 0.000000055 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 31 DE= -7.28D-12 DEPred=-4.66D-12 R= 1.56D+00 Trust test= 1.56D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -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 --- 0.00042 0.00238 0.00287 0.00336 0.00524 Eigenvalues --- 0.00709 0.00962 0.01382 0.01410 0.01468 Eigenvalues --- 0.01723 0.01742 0.01872 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02117 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02165 0.02190 Eigenvalues --- 0.02199 0.02227 0.02236 0.02255 0.02399 Eigenvalues --- 0.02444 0.02545 0.02906 0.03761 0.04207 Eigenvalues --- 0.04799 0.04928 0.05306 0.05506 0.05618 Eigenvalues --- 0.05639 0.05759 0.05827 0.06254 0.07043 Eigenvalues --- 0.07934 0.08264 0.08339 0.09413 0.12727 Eigenvalues --- 0.14174 0.15141 0.15756 0.15979 0.15999 Eigenvalues --- 0.16001 0.16003 0.16003 0.16011 0.16016 Eigenvalues --- 0.16027 0.16060 0.16136 0.16278 0.17046 Eigenvalues --- 0.17890 0.18966 0.19683 0.19930 0.21973 Eigenvalues --- 0.22427 0.22746 0.23065 0.23912 0.24009 Eigenvalues --- 0.24073 0.24330 0.24813 0.24989 0.24999 Eigenvalues --- 0.25105 0.25562 0.25778 0.26034 0.26293 Eigenvalues --- 0.27059 0.27654 0.28404 0.28790 0.30486 Eigenvalues --- 0.31338 0.31770 0.33096 0.34249 0.34424 Eigenvalues --- 0.34535 0.34662 0.34693 0.34823 0.35081 Eigenvalues --- 0.35313 0.35435 0.35469 0.35536 0.35562 Eigenvalues --- 0.35631 0.35656 0.35771 0.35906 0.36105 Eigenvalues --- 0.36221 0.40707 0.41121 0.41180 0.41446 Eigenvalues --- 0.41966 0.42494 0.43995 0.44080 0.45018 Eigenvalues --- 0.45693 0.46139 0.46282 0.46820 0.47097 Eigenvalues --- 0.47174 0.48100 0.48538 0.49314 0.50562 Eigenvalues --- 0.51232 0.53133 0.53715 0.54658 0.59212 Eigenvalues --- 0.63271 0.63565 1.25546 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-4.00737576D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. 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2.50967 0.00000 0.00000 -0.00000 0.00000 2.50967 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97109 0.00000 0.00000 -0.00000 0.00000 2.97109 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85854 0.00000 -0.00000 0.00000 -0.00000 2.85854 R21 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06112 0.00000 0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06593 0.00000 0.00000 -0.00000 0.00000 2.06593 R29 2.62246 0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 -0.00000 0.00000 2.63608 R31 2.04670 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.14067 D115 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D119 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D120 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 -0.00000 -0.00000 0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.982568D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764127 -1.779949 2.571980 2 9 0 -3.577649 -1.138823 1.743275 3 9 0 -7.049569 -1.127792 -1.420197 4 8 0 -0.882456 0.273927 -1.280063 5 7 0 -2.121938 2.064586 0.711950 6 7 0 1.551455 -1.020814 0.240450 7 7 0 -1.799100 2.770810 -0.408013 8 7 0 -3.447309 3.818485 0.734112 9 7 0 8.667673 0.998180 -1.656493 10 6 0 -1.573598 -0.217637 -0.146267 11 6 0 -0.893230 -1.575707 0.259515 12 6 0 -1.442875 0.809687 1.014336 13 6 0 -3.058479 -0.466942 -0.481466 14 6 0 -0.817690 -2.546797 -0.933194 15 6 0 0.479781 -1.401765 0.870059 16 6 0 -3.987514 -0.910661 0.465084 17 6 0 -3.547715 -0.259647 -1.777328 18 6 0 2.665923 -0.992446 1.062466 19 6 0 -5.327038 -1.140319 0.184431 20 6 0 -4.884690 -0.476019 -2.111361 21 6 0 -3.104836 2.705816 1.373193 22 6 0 2.426154 -1.373420 2.361609 23 6 0 -5.752074 -0.912952 -1.118860 24 6 0 3.960956 -0.571666 0.497350 25 6 0 -2.625165 3.807584 -0.348021 26 6 0 5.140709 -0.578147 1.264614 27 6 0 4.032412 -0.149804 -0.842714 28 6 0 6.350631 -0.176047 0.717147 29 6 0 5.237605 0.254264 -1.401649 30 6 0 6.408262 0.244503 -0.624011 31 6 0 7.654135 0.659969 -1.193471 32 1 0 -1.532852 -2.017391 1.027962 33 1 0 -0.384382 1.023905 1.174697 34 1 0 -1.873933 0.421696 1.936108 35 1 0 -0.168616 -2.145187 -1.712321 36 1 0 -1.810701 -2.718056 -1.355594 37 1 0 -0.414628 -3.508497 -0.604789 38 1 0 -1.072461 1.231325 -1.347528 39 1 0 -2.850938 0.073454 -2.536653 40 1 0 -6.007282 -1.482469 0.954553 41 1 0 -5.250659 -0.312045 -3.118259 42 1 0 -3.526626 2.336849 2.297259 43 1 0 3.115649 -1.435954 3.190308 44 1 0 -2.626690 4.576448 -1.108169 45 1 0 5.120296 -0.902625 2.299080 46 1 0 3.127624 -0.142528 -1.438080 47 1 0 7.252162 -0.186617 1.319615 48 1 0 5.278735 0.578046 -2.435876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466409 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665606 4.289581 6.325958 0.000000 5 N 5.154565 3.666683 6.246510 2.951422 0.000000 6 N 2.575306 5.346037 8.760525 3.148370 4.820354 7 N 6.013311 4.803802 6.617480 2.799130 1.362825 8 N 7.242681 5.060663 6.487140 4.816562 2.198468 9 N 9.384243 12.886936 15.862134 9.584947 11.097858 10 C 3.910837 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742102 2.980823 6.412160 2.421853 1.458539 13 C 5.065555 2.381268 4.152919 2.433459 2.951269 14 C 3.921281 4.094295 6.409919 2.842709 5.066795 15 C 1.766468 4.158651 7.874735 3.047402 4.336995 16 C 5.269987 1.361550 3.602446 3.753688 3.520429 17 C 6.310292 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282286 10.028595 4.436455 5.691390 19 C 6.573569 2.343152 2.354167 4.888676 4.563153 20 C 7.452721 4.123820 2.364153 4.155882 4.696655 21 C 6.043844 3.891242 6.169319 4.229991 1.347036 22 C 1.723907 6.040117 10.205475 5.188683 5.935183 23 C 7.538890 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661890 11.190082 5.228084 6.633059 25 C 7.157810 5.454145 6.714376 4.048761 2.101147 26 C 4.723135 8.749470 12.494527 6.593931 7.748259 27 C 4.999919 8.098057 11.140029 4.952449 6.722836 28 C 6.100978 10.027493 13.602920 7.517238 8.763840 29 C 6.319791 9.462555 12.364671 6.121300 7.868128 30 C 6.794779 10.355484 13.551027 7.320235 8.823933 31 C 8.222167 11.747898 14.813724 8.545754 10.058587 32 H 2.777856 2.337680 6.100741 3.316645 4.136355 33 H 3.336626 3.898414 7.469137 2.614650 2.077559 34 H 3.494416 2.318416 6.360260 3.368771 2.063773 35 H 4.399846 4.957360 6.961892 2.559010 5.235910 36 H 4.789115 3.901163 5.475295 3.133577 5.219700 37 H 3.803841 4.597114 7.096132 3.870606 5.975614 38 H 5.272890 4.631051 6.426238 0.978399 2.457066 39 H 6.527016 4.507273 4.507546 2.343957 3.879365 40 H 6.968253 2.577459 2.617555 5.860229 5.266532 41 H 8.408997 5.207403 2.604791 4.775304 5.487055 42 H 5.952652 3.519915 6.183393 4.903520 2.135528 43 H 2.455670 6.854372 11.166171 6.236405 6.769664 44 H 8.089804 6.457506 7.224789 4.645814 3.142778 45 H 4.452008 8.718884 12.727503 7.087141 7.985817 46 H 4.934353 7.488278 10.224790 4.034742 6.087025 47 H 6.797185 10.879843 14.592186 8.552335 9.659757 48 H 7.142860 9.942257 12.487136 6.276039 8.178543 6 7 8 9 10 6 N 0.000000 7 N 5.101287 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636446 10.688979 12.666567 0.000000 10 C 3.249707 3.008352 4.536094 10.423177 0.000000 11 C 2.506941 4.489811 5.987142 10.084982 1.572232 12 C 3.593834 2.448668 3.626175 10.459065 1.555469 13 C 4.698875 3.474834 4.471432 11.875602 1.542526 14 C 3.052689 5.432856 7.086016 10.151952 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544616 4.370891 4.767497 12.972992 2.584768 17 C 5.536455 3.757172 4.790467 12.280572 2.561106 18 C 1.385119 6.021697 7.786172 6.883047 4.476036 19 C 6.879759 5.300403 5.331536 14.276349 3.879307 20 C 6.873993 4.792093 5.348416 13.639894 3.858975 21 C 6.070578 2.209495 1.328061 12.275463 3.633184 22 C 2.321367 6.534388 8.006384 7.792701 4.860380 23 C 7.429730 5.449899 5.579601 14.555775 4.346155 24 C 2.464433 6.720869 8.614632 5.408941 5.583087 25 C 6.411231 1.326983 1.359063 11.710382 4.165202 26 C 3.758672 7.885058 9.662601 4.843258 6.870405 27 C 2.843774 6.536474 8.612777 4.844146 5.649512 28 C 4.896220 8.738883 10.580936 3.518758 7.971237 29 C 4.232023 7.538935 9.627714 3.519051 6.941985 30 C 5.092828 8.590092 10.571193 2.595956 8.009488 31 C 6.490291 9.717832 11.701874 1.164489 9.328337 32 H 3.335609 5.005975 6.148898 10.970446 2.149323 33 H 2.966674 2.749196 4.169570 9.484514 2.168089 34 H 4.085263 3.319464 3.931727 11.151887 2.198917 35 H 2.834815 5.341042 7.231892 9.378906 2.853410 36 H 4.090486 5.570071 7.054908 11.121928 2.787612 37 H 3.281536 6.433131 8.042044 10.193352 3.518978 38 H 3.805093 1.944404 4.082466 9.747822 1.947731 39 H 5.318909 3.593494 5.007876 11.589142 2.725854 40 H 7.606416 6.136429 5.890855 15.110444 4.740165 41 H 7.619189 5.363085 5.929091 14.056082 4.728893 42 H 6.425827 3.239006 2.155218 12.888953 4.038631 43 H 3.364625 7.402671 8.758678 7.761537 5.882692 44 H 7.113719 2.106051 2.154513 11.860324 5.001751 45 H 4.121717 8.288578 9.906657 5.643005 7.159409 46 H 2.464378 5.815599 7.977330 5.660483 4.876054 47 H 5.861616 9.677625 11.439507 3.502090 8.946720 48 H 4.859187 7.682200 9.833266 3.502692 7.268417 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512417 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486894 5.952198 4.305139 2.232438 19 C 4.455766 4.424703 2.458295 4.854018 5.852998 20 C 4.770966 4.823807 2.447792 4.713458 6.206724 21 C 4.946000 2.546801 3.675364 6.175791 5.474928 22 C 3.934213 4.642250 6.243876 4.770227 2.452324 23 C 5.093871 5.107564 2.803684 5.201160 6.559783 24 C 4.962639 5.601500 7.088126 5.364984 3.598132 25 C 5.687576 3.498745 4.298505 6.632311 6.185606 26 C 6.197884 6.732926 8.383785 6.648944 4.749555 27 C 5.245003 5.860719 7.107167 5.410845 4.137896 28 C 7.392023 7.861217 9.489608 7.728448 5.999388 29 C 6.610250 7.125608 8.378060 6.688198 5.526299 30 C 7.576646 8.040147 9.494507 7.752505 6.331614 31 C 8.953595 9.362287 10.795230 9.062169 7.744693 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217781 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809302 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161909 5.107971 3.433495 5.623900 6.488115 41 H 5.656270 5.730257 3.432539 5.424007 7.066266 42 H 5.137632 2.884464 3.975137 6.451678 5.662634 43 H 4.967916 5.527920 7.248501 5.805893 3.511769 44 H 6.536394 4.482737 5.100489 7.351443 7.021579 45 H 6.385558 6.903462 8.649486 6.957770 4.881149 46 H 4.593811 5.273567 6.268032 4.647679 3.731522 47 H 8.330714 8.757253 10.470521 8.704487 6.895203 48 H 7.070851 7.558945 8.626753 7.013493 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762592 1.394954 8.206804 2.430562 0.000000 21 C 3.831799 4.349240 6.861148 4.598270 5.043221 22 C 6.704184 7.352442 1.374919 8.056453 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851857 1.474287 9.310646 9.222797 25 C 4.977849 4.408671 7.281853 5.662629 5.154035 26 C 9.169202 9.211056 2.517354 10.538338 10.579048 27 C 8.161400 7.638317 2.491395 9.467600 9.012801 28 C 10.367278 10.208166 3.789832 11.729517 11.589775 29 C 9.483911 8.808353 3.773553 10.773681 10.173390 30 C 10.516306 10.035227 4.287114 11.844348 11.413244 31 C 11.863629 11.254689 5.718565 13.177652 12.623594 32 H 2.750827 3.875434 4.322200 3.984551 4.844172 33 H 4.150742 4.513162 3.658227 5.485832 5.770678 34 H 2.899364 4.129816 4.834598 4.175188 5.123725 35 H 4.566085 3.870116 4.130723 5.587195 5.018636 36 H 3.364530 3.039548 5.372607 4.150369 3.879088 37 H 4.545205 4.663272 4.312777 5.510255 5.607774 38 H 4.046134 2.921405 4.972800 5.106175 4.246358 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978513 3.405824 1.083819 42 H 3.757074 4.831614 7.138387 4.449295 5.403008 43 H 7.626119 8.394136 2.219608 8.966697 9.645444 44 H 5.868163 4.968287 7.983482 6.453226 5.624268 45 H 9.290630 9.600257 2.749768 10.661849 10.942290 46 H 7.405218 6.684980 2.681093 8.666570 8.047465 47 H 11.295343 11.235378 4.663590 12.666273 12.615805 48 H 9.823197 8.890536 4.640219 11.058988 10.223090 21 22 23 24 25 21 C 0.000000 22 C 6.943268 0.000000 23 C 5.129685 8.899950 0.000000 24 C 7.838011 2.544384 9.852490 0.000000 25 C 2.099180 7.726624 5.714473 7.954212 0.000000 26 C 8.876103 3.033919 11.155526 1.407321 9.063334 27 C 8.000320 3.787478 9.818086 1.406715 7.760733 28 C 9.906634 4.420349 12.263336 2.432154 9.877693 29 C 9.127222 4.971492 11.055108 2.432734 8.692489 30 C 10.027259 5.233430 12.225316 2.812986 9.714655 31 C 11.248498 6.641164 13.498373 4.244452 10.783612 32 H 4.989890 4.226942 4.861118 5.705576 6.084145 33 H 3.204543 3.880082 6.150117 4.678313 3.884411 34 H 2.655032 4.679128 5.114107 6.091201 4.152810 35 H 6.455542 4.891356 5.748530 4.940848 6.582662 36 H 6.208015 5.794531 4.341528 6.430584 6.653009 37 H 7.054595 4.629052 5.957302 5.383811 7.647055 38 H 3.702296 5.725618 5.152571 5.655939 3.169703 39 H 4.720242 7.343986 3.376347 7.484869 4.334145 40 H 5.112844 8.550704 2.165300 10.020198 6.412493 41 H 5.821098 9.491519 2.147115 9.899187 5.615940 42 H 1.080713 7.014686 5.213798 8.231829 3.158037 43 H 7.690942 1.079840 9.873143 2.951873 8.542330 44 H 3.144050 8.542337 6.316775 8.513393 1.081193 45 H 9.029446 2.735682 11.396966 2.167909 9.443801 46 H 7.406745 4.055218 8.918771 2.150463 7.063016 47 H 10.753439 5.077854 13.250806 3.414150 10.784074 48 H 9.450962 5.912808 11.208762 3.414996 8.789806 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831094 6.161126 8.101634 7.543376 8.420598 33 H 5.753371 4.995559 6.856358 6.231906 7.069853 34 H 7.117288 6.552357 8.335864 7.857648 8.670661 35 H 6.285435 4.731427 7.230520 5.922931 7.081692 36 H 7.730899 6.403197 8.795761 7.649538 8.767173 37 H 6.553120 5.577956 7.656466 6.836746 7.786990 38 H 6.978607 5.312446 7.832361 6.385492 7.580139 39 H 8.873592 7.092234 9.763112 8.169790 9.456228 40 H 11.188907 10.285992 12.429044 11.619614 12.634082 41 H 11.280998 9.559280 12.219606 10.642892 11.935722 42 H 9.202513 8.554644 10.313661 9.738112 10.564739 43 H 2.923182 4.331270 4.262511 5.333442 5.311710 44 H 9.619378 8.170163 10.320382 8.978560 10.031476 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387993 3.254228 0.000000 34 H 10.031706 2.624922 1.777966 0.000000 35 H 8.326677 3.063760 4.292386 4.775776 0.000000 36 H 10.050893 2.499894 4.736985 4.549433 1.775352 37 H 9.100967 2.477841 4.869307 4.902259 1.773629 38 H 8.746637 4.050811 2.622612 3.475646 3.514377 39 H 10.606824 4.337680 4.556466 4.591449 3.577254 40 H 13.994227 4.506890 6.160145 4.655520 6.453018 41 H 13.083705 5.824213 6.625322 6.122686 5.582494 42 H 11.832435 4.954357 3.585758 2.555315 6.887787 43 H 6.648929 5.159687 4.729039 5.469900 5.943499 44 H 11.001884 7.016998 4.781212 5.205404 7.182445 45 H 4.589112 6.864606 5.939464 7.127749 6.753361 46 H 4.603601 5.596116 4.530050 6.059626 3.866659 47 H 2.682143 8.978489 7.733250 9.167100 8.252065 48 H 2.681941 8.070452 6.730967 8.384471 6.132957 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842552 0.000000 39 H 3.204610 4.743214 2.432625 0.000000 40 H 4.947197 6.149319 6.084136 4.957008 0.000000 41 H 4.552932 6.318389 4.793206 2.499107 4.304669 42 H 6.468369 7.230109 4.530957 5.380169 4.748021 43 H 6.824803 5.582209 6.726559 8.406935 9.393010 44 H 7.344171 8.397198 3.696318 4.729462 7.238349 45 H 8.043080 6.771883 7.496781 9.374306 11.223500 46 H 5.570206 4.956982 4.419998 6.082493 9.537644 47 H 9.782658 8.574257 8.855708 10.817166 13.327617 48 H 7.892490 7.243417 6.476802 8.145941 11.963065 41 42 43 44 45 41 H 0.000000 42 H 6.270308 0.000000 43 H 10.538325 7.690994 0.000000 44 H 5.901105 4.174042 9.359505 0.000000 45 H 11.715505 9.233821 2.257728 10.081933 0.000000 46 H 8.546775 8.023659 4.805732 7.449141 4.302888 47 H 13.267667 11.113322 4.708617 11.232659 2.452931 48 H 10.588959 10.150385 6.355240 8.958000 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620773 0.0589373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2512748671 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2594. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2594. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2733 1910. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 4 cycles NFock= 4 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 0.000000681 -0.000003300 -0.000002367 2 9 0.000000483 -0.000002853 -0.000000738 3 9 -0.000000054 0.000000821 -0.000000187 4 8 -0.000000260 0.000001562 0.000000628 5 7 -0.000000123 -0.000001356 0.000003193 6 7 0.000000102 -0.000000109 -0.000001496 7 7 -0.000000471 0.000000243 0.000004079 8 7 -0.000000389 -0.000001465 0.000005615 9 7 -0.000000430 0.000003457 -0.000000001 10 6 0.000000029 -0.000000045 0.000000097 11 6 0.000000318 -0.000000507 -0.000001791 12 6 0.000000029 -0.000001565 0.000001408 13 6 0.000000044 0.000000177 0.000000057 14 6 0.000000203 0.000001102 -0.000003089 15 6 0.000000368 -0.000001074 -0.000001817 16 6 0.000000145 -0.000001225 -0.000000436 17 6 -0.000000339 0.000001811 0.000000291 18 6 0.000000285 -0.000001058 -0.000001616 19 6 0.000000141 -0.000001045 -0.000000547 20 6 -0.000000313 0.000002036 0.000000347 21 6 -0.000000217 -0.000002223 0.000004172 22 6 0.000000572 -0.000002776 -0.000002053 23 6 -0.000000031 0.000000617 -0.000000132 24 6 0.000000119 -0.000000088 -0.000001305 25 6 -0.000000752 0.000000075 0.000005719 26 6 0.000000407 -0.000000926 -0.000001454 27 6 -0.000000118 0.000001721 -0.000000826 28 6 0.000000164 0.000000021 -0.000001320 29 6 -0.000000170 0.000002621 -0.000000350 30 6 -0.000000140 0.000001745 -0.000000582 31 6 -0.000000413 0.000002646 -0.000000233 32 1 0.000000442 -0.000001603 -0.000002288 33 1 0.000000025 -0.000001634 0.000001535 34 1 0.000000238 -0.000002859 0.000001006 35 1 0.000000021 0.000002218 -0.000002685 36 1 0.000000152 0.000001501 -0.000003174 37 1 0.000000406 0.000000714 -0.000004444 38 1 -0.000000414 0.000001607 0.000001927 39 1 -0.000000440 0.000002909 0.000000697 40 1 0.000000377 -0.000002164 -0.000000832 41 1 -0.000000469 0.000003324 0.000000596 42 1 0.000000010 -0.000003600 0.000003846 43 1 0.000000744 -0.000003775 -0.000002286 44 1 -0.000000857 0.000001037 0.000006614 45 1 0.000000476 -0.000002327 -0.000001901 46 1 -0.000000257 0.000002345 -0.000000579 47 1 0.000000200 -0.000000710 -0.000001330 48 1 -0.000000523 0.000003979 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006614 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000026 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 DE= 7.91D-11 DEPred=-1.98D-11 R=-3.99D+00 Trust test=-3.99D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00050 0.00232 0.00261 0.00334 0.00518 Eigenvalues --- 0.00713 0.00962 0.01384 0.01416 0.01472 Eigenvalues --- 0.01730 0.01747 0.01872 0.02000 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02117 0.02130 Eigenvalues --- 0.02130 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02256 0.02399 Eigenvalues --- 0.02444 0.02541 0.02913 0.03765 0.04144 Eigenvalues --- 0.04794 0.04896 0.05306 0.05503 0.05567 Eigenvalues --- 0.05619 0.05739 0.05861 0.06265 0.07046 Eigenvalues --- 0.07982 0.08270 0.08336 0.09410 0.12662 Eigenvalues --- 0.14213 0.15098 0.15618 0.15980 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16012 0.16016 Eigenvalues --- 0.16024 0.16064 0.16135 0.16270 0.17043 Eigenvalues --- 0.17879 0.18911 0.19568 0.19981 0.21975 Eigenvalues --- 0.22419 0.22762 0.22965 0.23862 0.23979 Eigenvalues --- 0.24111 0.24328 0.24821 0.24968 0.24996 Eigenvalues --- 0.25096 0.25563 0.25779 0.26022 0.26264 Eigenvalues --- 0.26930 0.27665 0.28444 0.28799 0.30332 Eigenvalues --- 0.31205 0.31752 0.33582 0.34235 0.34426 Eigenvalues --- 0.34535 0.34683 0.34694 0.34826 0.35110 Eigenvalues --- 0.35364 0.35437 0.35457 0.35537 0.35585 Eigenvalues --- 0.35636 0.35656 0.35747 0.35912 0.36106 Eigenvalues --- 0.36447 0.40697 0.40987 0.41240 0.41477 Eigenvalues --- 0.41980 0.42481 0.43881 0.44342 0.45115 Eigenvalues --- 0.45685 0.46125 0.46288 0.46904 0.47111 Eigenvalues --- 0.47179 0.48095 0.48566 0.49411 0.50410 Eigenvalues --- 0.51238 0.53087 0.53702 0.54684 0.59292 Eigenvalues --- 0.63144 0.63864 1.25492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-8.76636985D-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: 0.65458 0.34542 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 -0.00000 0.00000 3.25771 R3 2.57296 0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 0.00000 0.00000 2.45666 R11 2.61750 0.00000 -0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 0.00000 -0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97109 0.00000 -0.00000 0.00000 0.00000 2.97109 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06593 0.00000 -0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 -0.00000 -0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 -0.00000 -0.00000 -0.00000 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0.00000 -3.14067 D115 3.14013 -0.00000 -0.00000 0.00000 0.00000 3.14013 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D119 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D120 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.119328D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779938 2.571984 2 9 0 -3.577649 -1.138823 1.743275 3 9 0 -7.049566 -1.127799 -1.420201 4 8 0 -0.882455 0.273931 -1.280060 5 7 0 -2.121943 2.064588 0.711950 6 7 0 1.551456 -1.020811 0.240452 7 7 0 -1.799105 2.770812 -0.408012 8 7 0 -3.447320 3.818482 0.734108 9 7 0 8.667676 0.998170 -1.656498 10 6 0 -1.573597 -0.217634 -0.146265 11 6 0 -0.893229 -1.575703 0.259518 12 6 0 -1.442878 0.809690 1.014338 13 6 0 -3.058478 -0.466942 -0.481466 14 6 0 -0.817688 -2.546794 -0.933189 15 6 0 0.479782 -1.401759 0.870063 16 6 0 -3.987513 -0.910662 0.465083 17 6 0 -3.547713 -0.259648 -1.777328 18 6 0 2.665924 -0.992442 1.062468 19 6 0 -5.327037 -1.140323 0.184429 20 6 0 -4.884687 -0.476023 -2.111364 21 6 0 -3.104846 2.705814 1.373190 22 6 0 2.426155 -1.373411 2.361612 23 6 0 -5.752071 -0.912956 -1.118863 24 6 0 3.960958 -0.571666 0.497350 25 6 0 -2.625173 3.807584 -0.348023 26 6 0 5.140714 -0.578163 1.264609 27 6 0 4.032411 -0.149792 -0.842711 28 6 0 6.350637 -0.176065 0.717140 29 6 0 5.237605 0.254274 -1.401647 30 6 0 6.408265 0.244498 -0.624013 31 6 0 7.654138 0.659961 -1.193475 32 1 0 -1.532851 -2.017387 1.027966 33 1 0 -0.384386 1.023910 1.174700 34 1 0 -1.873937 0.421699 1.936109 35 1 0 -0.168614 -2.145185 -1.712318 36 1 0 -1.810699 -2.718055 -1.355589 37 1 0 -0.414625 -3.508493 -0.604784 38 1 0 -1.072461 1.231328 -1.347525 39 1 0 -2.850936 0.073455 -2.536653 40 1 0 -6.007281 -1.482473 0.954550 41 1 0 -5.250656 -0.312049 -3.118262 42 1 0 -3.526637 2.336846 2.297255 43 1 0 3.115650 -1.435942 3.190311 44 1 0 -2.626698 4.576447 -1.108171 45 1 0 5.120303 -0.902652 2.299071 46 1 0 3.127620 -0.142504 -1.438072 47 1 0 7.252170 -0.186648 1.319605 48 1 0 5.278732 0.578066 -2.435870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466410 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665604 4.289580 6.325958 0.000000 5 N 5.154563 3.666681 6.246509 2.951421 0.000000 6 N 2.575306 5.346037 8.760525 3.148370 4.820359 7 N 6.013308 4.803801 6.617480 2.799130 1.362825 8 N 7.242679 5.060660 6.487135 4.816560 2.198468 9 N 9.384243 12.886938 15.862134 9.584948 11.097868 10 C 3.910836 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397074 2.406567 3.868611 12 C 3.742101 2.980822 6.412160 2.421853 1.458539 13 C 5.065554 2.381268 4.152919 2.433459 2.951268 14 C 3.921282 4.094292 6.409917 2.842711 5.066795 15 C 1.766468 4.158651 7.874734 3.047401 4.336996 16 C 5.269988 1.361551 3.602445 3.753688 3.520428 17 C 6.310291 3.628842 3.625493 2.763256 3.692072 18 C 2.552571 6.282287 10.028595 4.436455 5.691394 19 C 6.573570 2.343152 2.354167 4.888676 4.563152 20 C 7.452721 4.123820 2.364153 4.155883 4.696654 21 C 6.043843 3.891239 6.169315 4.229990 1.347036 22 C 1.723907 6.040119 10.205475 5.188681 5.935185 23 C 7.538890 3.601522 1.349242 5.014763 5.039392 24 C 3.997968 7.661892 11.190082 5.228085 6.633067 25 C 7.157807 5.454143 6.714374 4.048760 2.101147 26 C 4.723134 8.749475 12.494528 6.593934 7.748274 27 C 4.999919 8.098056 11.140027 4.952446 6.722836 28 C 6.100978 10.027498 13.602921 7.517241 8.763855 29 C 6.319791 9.462555 12.364669 6.121299 7.868130 30 C 6.794779 10.355486 13.551026 7.320236 8.823943 31 C 8.222167 11.747900 14.813723 8.545755 10.058597 32 H 2.777856 2.337679 6.100741 3.316646 4.136353 33 H 3.336623 3.898412 7.469136 2.614649 2.077559 34 H 3.494414 2.318415 6.360259 3.368771 2.063773 35 H 4.399847 4.957358 6.961889 2.559011 5.235910 36 H 4.789116 3.901160 5.475292 3.133579 5.219700 37 H 3.803843 4.597112 7.096129 3.870607 5.975614 38 H 5.272888 4.631050 6.426239 0.978399 2.457066 39 H 6.527016 4.507273 4.507546 2.343958 3.879365 40 H 6.968254 2.577459 2.617555 5.860229 5.266531 41 H 8.408997 5.207403 2.604791 4.775305 5.487055 42 H 5.952651 3.519911 6.183387 4.903519 2.135528 43 H 2.455670 6.854374 11.166172 6.236403 6.769665 44 H 8.089801 6.457505 7.224788 4.645813 3.142778 45 H 4.452008 8.718890 12.727505 7.087145 7.985837 46 H 4.934353 7.488274 10.224786 4.034735 6.087016 47 H 6.797184 10.879849 14.592188 8.552339 9.659777 48 H 7.142859 9.942255 12.487133 6.276035 8.178540 6 7 8 9 10 6 N 0.000000 7 N 5.101291 0.000000 8 N 6.974971 2.262447 0.000000 9 N 7.636445 10.688989 12.666582 0.000000 10 C 3.249708 3.008351 4.536092 10.423179 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593838 2.448668 3.626175 10.459072 1.555469 13 C 4.698875 3.474833 4.471429 11.875603 1.542526 14 C 3.052687 5.432856 7.086014 10.151949 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544616 4.370890 4.767493 12.972994 2.584768 17 C 5.536455 3.757172 4.790463 12.280571 2.561106 18 C 1.385119 6.021701 7.786179 6.883047 4.476037 19 C 6.879759 5.300403 5.331532 14.276349 3.879307 20 C 6.873992 4.792094 5.348411 13.639894 3.858975 21 C 6.070583 2.209495 1.328061 12.275477 3.633183 22 C 2.321367 6.534388 8.006387 7.792701 4.860380 23 C 7.429729 5.449899 5.579596 14.555774 4.346155 24 C 2.464433 6.720875 8.614641 5.408941 5.583089 25 C 6.411235 1.326983 1.359063 11.710395 4.165201 26 C 3.758671 7.885073 9.662621 4.843258 6.870409 27 C 2.843775 6.536472 8.612778 4.844146 5.649510 28 C 4.896220 8.738898 10.580958 3.518758 7.971241 29 C 4.232024 7.538936 9.627718 3.519051 6.941985 30 C 5.092828 8.590101 10.571207 2.595956 8.009490 31 C 6.490290 9.717841 11.701889 1.164489 9.328340 32 H 3.335609 5.005974 6.148896 10.970446 2.149323 33 H 2.966680 2.749195 4.169571 9.484523 2.168089 34 H 4.085267 3.319464 3.931727 11.151895 2.198917 35 H 2.834813 5.341043 7.231891 9.378903 2.853410 36 H 4.090485 5.570072 7.054905 11.121925 2.787612 37 H 3.281533 6.433132 8.042043 10.193346 3.518979 38 H 3.805095 1.944404 4.082465 9.747826 1.947731 39 H 5.318908 3.593494 5.007873 11.589142 2.725854 40 H 7.606416 6.136429 5.890851 15.110444 4.740165 41 H 7.619188 5.363086 5.929086 14.056080 4.728893 42 H 6.425833 3.239006 2.155218 12.888968 4.038629 43 H 3.364625 7.402670 8.758681 7.761536 5.882691 44 H 7.113723 2.106051 2.154512 11.860338 5.001750 45 H 4.121716 8.288597 9.906684 5.643005 7.159415 46 H 2.464379 5.815587 7.977319 5.660483 4.876049 47 H 5.861616 9.677644 11.439535 3.502090 8.946726 48 H 4.859187 7.682195 9.833263 3.502692 7.268414 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545070 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171613 3.120330 1.398553 3.831434 4.512417 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486898 5.952199 4.305138 2.232438 19 C 4.455766 4.424702 2.458295 4.854015 5.852998 20 C 4.770966 4.823807 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675361 6.175789 5.474929 22 C 3.934213 4.642251 6.243876 4.770227 2.452324 23 C 5.093871 5.107563 2.803684 5.201158 6.559783 24 C 4.962639 5.601506 7.088126 5.364982 3.598132 25 C 5.687575 3.498744 4.298503 6.632310 6.185607 26 C 6.197883 6.732938 8.383788 6.648938 4.749554 27 C 5.245003 5.860719 7.107165 5.410847 4.137896 28 C 7.392022 7.861229 9.489611 7.728442 5.999387 29 C 6.610250 7.125610 8.378059 6.688199 5.526299 30 C 7.576646 8.040154 9.494508 7.752502 6.331614 31 C 8.953595 9.362294 10.795231 9.062166 7.744692 32 H 1.093029 2.828542 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480847 4.169038 2.592964 34 H 2.786101 1.089042 2.835047 4.261512 3.162506 35 H 2.176583 4.217782 3.561293 1.090700 2.764378 36 H 2.180663 4.265775 2.718190 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809304 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433495 5.623897 6.488115 41 H 5.656270 5.730257 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975134 6.451676 5.662635 43 H 4.967916 5.527920 7.248501 5.805893 3.511769 44 H 6.536394 4.482737 5.100487 7.351442 7.021579 45 H 6.385557 6.903478 8.649491 6.957761 4.881148 46 H 4.593811 5.273561 6.268028 4.647685 3.731522 47 H 8.330713 8.757268 10.470525 8.704480 6.895203 48 H 7.070852 7.558944 8.626750 7.013496 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680703 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831796 4.349237 6.861154 4.598266 5.043216 22 C 6.704185 7.352442 1.374919 8.056453 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955762 7.851857 1.474287 9.310647 9.222796 25 C 4.977846 4.408669 7.281857 5.662627 5.154033 26 C 9.169205 9.211058 2.517354 10.538340 10.579049 27 C 8.161399 7.638315 2.491395 9.467599 9.012799 28 C 10.367281 10.208168 3.789832 11.729520 11.589776 29 C 9.483910 8.808351 3.773553 10.773680 10.173388 30 C 10.516307 10.035227 4.287114 11.844349 11.413243 31 C 11.863630 11.254689 5.718565 13.177653 12.623593 32 H 2.750826 3.875435 4.322200 3.984551 4.844172 33 H 4.150741 4.513162 3.658232 5.485831 5.770678 34 H 2.899363 4.129816 4.834603 4.175188 5.123725 35 H 4.566083 3.870114 4.130722 5.587192 5.018634 36 H 3.364527 3.039547 5.372606 4.150365 3.879086 37 H 4.545203 4.663271 4.312775 5.510252 5.607773 38 H 4.046134 2.921406 4.972801 5.106175 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757069 4.831610 7.138395 4.449289 5.403003 43 H 7.626120 8.394136 2.219608 8.966698 9.645444 44 H 5.868162 4.968285 7.983486 6.453224 5.624266 45 H 9.290635 9.600260 2.749768 10.661853 10.942293 46 H 7.405214 6.684975 2.681093 8.666567 8.047461 47 H 11.295348 11.235381 4.663590 12.666277 12.615807 48 H 9.823194 8.890533 4.640219 11.058986 10.223086 21 22 23 24 25 21 C 0.000000 22 C 6.943272 0.000000 23 C 5.129681 8.899950 0.000000 24 C 7.838020 2.544384 9.852490 0.000000 25 C 2.099180 7.726626 5.714471 7.954220 0.000000 26 C 8.876123 3.033919 11.155527 1.407321 9.063352 27 C 8.000321 3.787478 9.818084 1.406715 7.760732 28 C 9.906654 4.420349 12.263338 2.432154 9.877712 29 C 9.127226 4.971491 11.055106 2.432734 8.692491 30 C 10.027271 5.233430 12.225315 2.812986 9.714667 31 C 11.248512 6.641163 13.498373 4.244452 10.783624 32 H 4.989888 4.226943 4.861118 5.705576 6.084143 33 H 3.204544 3.880083 6.150116 4.678320 3.884411 34 H 2.655032 4.679131 5.114106 6.091207 4.152810 35 H 6.455541 4.891357 5.748527 4.940846 6.582662 36 H 6.208011 5.794531 4.341525 6.430582 6.653008 37 H 7.054593 4.629051 5.957300 5.383807 7.647054 38 H 3.702295 5.725616 5.152571 5.655941 3.169702 39 H 4.720240 7.343985 3.376347 7.484869 4.334143 40 H 5.112840 8.550705 2.165300 10.020199 6.412492 41 H 5.821094 9.491519 2.147115 9.899186 5.615937 42 H 1.080713 7.014691 5.213792 8.231839 3.158037 43 H 7.690945 1.079840 9.873144 2.951873 8.542331 44 H 3.144050 8.542337 6.316773 8.513400 1.081193 45 H 9.029472 2.735682 11.396969 2.167909 9.443825 46 H 7.406737 4.055217 8.918767 2.150463 7.063004 47 H 10.753464 5.077855 13.250809 3.414150 10.784098 48 H 9.450959 5.912808 11.208759 3.414996 8.789802 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831093 6.161126 8.101633 7.543376 8.420598 33 H 5.753386 4.995560 6.856372 6.231908 7.069862 34 H 7.117300 6.552357 8.335876 7.857650 8.670668 35 H 6.285429 4.731429 7.230514 5.922932 7.081689 36 H 7.730893 6.403198 8.795756 7.649538 8.767170 37 H 6.553111 5.577958 7.656457 6.836747 7.786985 38 H 6.978613 5.312443 7.832368 6.385491 7.580142 39 H 8.873594 7.092232 9.763113 8.169788 9.456228 40 H 11.188910 10.285991 12.429047 11.619613 12.634083 41 H 11.280999 9.559277 12.219607 10.642889 11.935721 42 H 9.202533 8.554645 10.313681 9.738116 10.564753 43 H 2.923183 4.331269 4.262511 5.333441 5.311709 44 H 9.619396 8.170161 10.320401 8.978561 10.031487 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.388002 3.254227 0.000000 34 H 10.031713 2.624920 1.777967 0.000000 35 H 8.326674 3.063760 4.292388 4.775776 0.000000 36 H 10.050890 2.499894 4.736986 4.549432 1.775352 37 H 9.100962 2.477841 4.869308 4.902259 1.773629 38 H 8.746641 4.050811 2.622612 3.475647 3.514379 39 H 10.606823 4.337681 4.556466 4.591449 3.577253 40 H 13.994227 4.506889 6.160144 4.655519 6.453015 41 H 13.083704 5.824213 6.625322 6.122686 5.582491 42 H 11.832450 4.954354 3.585760 2.555315 6.887786 43 H 6.648929 5.159687 4.729039 5.469902 5.943499 44 H 11.001896 7.016996 4.781212 5.205404 7.182445 45 H 4.589112 6.864604 5.939482 7.127765 6.753353 46 H 4.603601 5.596117 4.530043 6.059621 3.866666 47 H 2.682143 8.978488 7.733268 9.167115 8.252058 48 H 2.681941 8.070452 6.730966 8.384470 6.132961 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017796 4.842554 0.000000 39 H 3.204611 4.743214 2.432626 0.000000 40 H 4.947192 6.149316 6.084137 4.957008 0.000000 41 H 4.552931 6.318387 4.793207 2.499107 4.304669 42 H 6.468364 7.230107 4.530957 5.380165 4.748015 43 H 6.824803 5.582209 6.726556 8.406935 9.393011 44 H 7.344170 8.397198 3.696317 4.729460 7.238348 45 H 8.043072 6.771869 7.496790 9.374309 11.223505 46 H 5.570212 4.956991 4.419988 6.082488 9.537640 47 H 9.782651 8.574245 8.855717 10.817168 13.327621 48 H 7.892493 7.243422 6.476797 8.145937 11.963063 41 42 43 44 45 41 H 0.000000 42 H 6.270303 0.000000 43 H 10.538325 7.690999 0.000000 44 H 5.901103 4.174042 9.359505 0.000000 45 H 11.715506 9.233847 2.257729 10.081957 0.000000 46 H 8.546771 8.023652 4.805731 7.449128 4.302888 47 H 13.267669 11.113348 4.708617 11.232684 2.452932 48 H 10.588955 10.150385 6.355239 8.957994 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690369 0.0620772 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2512903507 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3347 3013. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 594. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000678 -0.000003295 -0.000002341 2 9 0.000000412 -0.000002857 -0.000000786 3 9 -0.000000099 0.000000815 -0.000000201 4 8 -0.000000267 0.000001481 0.000000622 5 7 -0.000000244 -0.000001261 0.000003275 6 7 0.000000174 -0.000000104 -0.000001455 7 7 -0.000000483 0.000000297 0.000004008 8 7 -0.000000415 -0.000001551 0.000005757 9 7 -0.000000451 0.000003440 0.000000011 10 6 0.000000004 -0.000000076 0.000000104 11 6 0.000000232 -0.000000458 -0.000001810 12 6 0.000000070 -0.000001598 0.000001447 13 6 -0.000000050 0.000000168 -0.000000017 14 6 0.000000218 0.000001088 -0.000003113 15 6 0.000000352 -0.000001124 -0.000001848 16 6 0.000000209 -0.000001227 -0.000000411 17 6 -0.000000257 0.000001802 0.000000381 18 6 0.000000352 -0.000001011 -0.000001617 19 6 0.000000191 -0.000001049 -0.000000481 20 6 -0.000000285 0.000002053 0.000000296 21 6 -0.000000208 -0.000002276 0.000004235 22 6 0.000000578 -0.000002796 -0.000002118 23 6 -0.000000056 0.000000613 -0.000000118 24 6 0.000000168 -0.000000097 -0.000001281 25 6 -0.000000634 0.000000090 0.000005589 26 6 0.000000234 -0.000000932 -0.000001499 27 6 -0.000000148 0.000001682 -0.000000733 28 6 0.000000097 -0.000000070 -0.000001059 29 6 -0.000000364 0.000002597 -0.000000446 30 6 -0.000000146 0.000001756 -0.000000635 31 6 -0.000000199 0.000002735 -0.000000331 32 1 0.000000467 -0.000001598 -0.000002292 33 1 0.000000040 -0.000001610 0.000001552 34 1 0.000000250 -0.000002850 0.000000981 35 1 0.000000023 0.000002222 -0.000002684 36 1 0.000000169 0.000001508 -0.000003160 37 1 0.000000405 0.000000725 -0.000004443 38 1 -0.000000426 0.000001611 0.000001941 39 1 -0.000000435 0.000002914 0.000000698 40 1 0.000000366 -0.000002166 -0.000000834 41 1 -0.000000491 0.000003326 0.000000579 42 1 0.000000038 -0.000003565 0.000003772 43 1 0.000000729 -0.000003770 -0.000002296 44 1 -0.000000870 0.000001056 0.000006602 45 1 0.000000518 -0.000002285 -0.000001933 46 1 -0.000000212 0.000002345 -0.000000579 47 1 0.000000259 -0.000000684 -0.000001318 48 1 -0.000000496 0.000003985 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006602 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000020 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 33 DE= -1.09D-11 DEPred=-3.12D-12 R= 3.50D+00 Trust test= 3.50D+00 RLast= 3.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00046 0.00239 0.00312 0.00335 0.00529 Eigenvalues --- 0.00709 0.00962 0.01389 0.01408 0.01471 Eigenvalues --- 0.01721 0.01743 0.01873 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02117 0.02129 Eigenvalues --- 0.02130 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02257 0.02400 Eigenvalues --- 0.02444 0.02546 0.02911 0.03764 0.04198 Eigenvalues --- 0.04785 0.04908 0.05312 0.05506 0.05600 Eigenvalues --- 0.05620 0.05761 0.05853 0.06283 0.07052 Eigenvalues --- 0.07901 0.08279 0.08333 0.09409 0.12727 Eigenvalues --- 0.14145 0.15130 0.15709 0.15982 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16018 Eigenvalues --- 0.16025 0.16064 0.16138 0.16302 0.17045 Eigenvalues --- 0.17886 0.18946 0.19564 0.19933 0.21979 Eigenvalues --- 0.22427 0.22765 0.23060 0.23918 0.24010 Eigenvalues --- 0.24103 0.24339 0.24821 0.24973 0.24995 Eigenvalues --- 0.25096 0.25559 0.25778 0.26045 0.26262 Eigenvalues --- 0.27042 0.27696 0.28491 0.28834 0.30416 Eigenvalues --- 0.31197 0.31741 0.32954 0.34252 0.34423 Eigenvalues --- 0.34534 0.34653 0.34689 0.34821 0.35097 Eigenvalues --- 0.35331 0.35436 0.35462 0.35536 0.35574 Eigenvalues --- 0.35634 0.35658 0.35730 0.35912 0.36105 Eigenvalues --- 0.36198 0.40690 0.41087 0.41205 0.41472 Eigenvalues --- 0.41980 0.42495 0.43956 0.44207 0.45060 Eigenvalues --- 0.45695 0.46147 0.46279 0.46861 0.47110 Eigenvalues --- 0.47163 0.48087 0.48578 0.49315 0.50572 Eigenvalues --- 0.51245 0.53151 0.53715 0.54692 0.59158 Eigenvalues --- 0.63040 0.63425 1.25529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-3.68818885D-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: 0.77045 0.22955 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000497 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 0.00000 -0.00000 0.00000 -0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 0.00000 -0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 -0.00000 -0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06112 0.00000 -0.00000 0.00000 0.00000 2.06112 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 -0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63608 0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62592 0.00000 0.00000 -0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 -0.00000 0.00000 0.00000 0.00000 2.65945 R41 2.65831 -0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62211 0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 0.00000 -0.00000 0.00000 0.00000 2.62405 R46 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 0.00000 0.00000 0.00000 0.00000 2.70508 A1 1.55793 0.00000 0.00000 -0.00000 -0.00000 1.55793 A2 1.87564 -0.00000 -0.00000 -0.00000 -0.00000 1.87564 A3 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A4 1.90665 -0.00000 -0.00000 -0.00000 -0.00000 1.90665 A5 2.27512 -0.00000 -0.00000 0.00000 0.00000 2.27512 A6 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A7 1.79287 -0.00000 0.00000 0.00000 0.00000 1.79287 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87059 -0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93049 -0.00000 -0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A15 1.94555 0.00000 -0.00000 -0.00000 -0.00000 1.94555 A16 1.97973 -0.00000 0.00000 0.00000 0.00000 1.97973 A17 1.85175 0.00000 0.00000 0.00000 0.00000 1.85175 A18 1.91836 0.00000 -0.00000 -0.00000 -0.00000 1.91836 A19 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A20 1.86906 -0.00000 -0.00000 -0.00000 -0.00000 1.86906 A21 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A22 1.88916 -0.00000 -0.00000 -0.00000 -0.00000 1.88916 A23 1.87310 -0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89722 -0.00000 0.00000 0.00000 0.00000 1.89722 A25 1.94226 -0.00000 -0.00000 -0.00000 -0.00000 1.94226 A26 1.90639 0.00000 -0.00000 -0.00000 -0.00000 1.90639 A27 2.14559 0.00000 0.00000 0.00000 0.00000 2.14559 A28 2.10994 -0.00000 -0.00000 -0.00000 -0.00000 2.10994 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91789 A33 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A36 1.97867 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-5.424903D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779947 2.571982 2 9 0 -3.577649 -1.138822 1.743276 3 9 0 -7.049569 -1.127794 -1.420197 4 8 0 -0.882455 0.273926 -1.280063 5 7 0 -2.121938 2.064587 0.711948 6 7 0 1.551454 -1.020813 0.240452 7 7 0 -1.799100 2.770810 -0.408016 8 7 0 -3.447310 3.818486 0.734107 9 7 0 8.667672 0.998181 -1.656494 10 6 0 -1.573597 -0.217637 -0.146267 11 6 0 -0.893230 -1.575706 0.259517 12 6 0 -1.442875 0.809688 1.014335 13 6 0 -3.058479 -0.466943 -0.481466 14 6 0 -0.817690 -2.546797 -0.933191 15 6 0 0.479781 -1.401764 0.870061 16 6 0 -3.987514 -0.910661 0.465085 17 6 0 -3.547714 -0.259649 -1.777328 18 6 0 2.665923 -0.992445 1.062467 19 6 0 -5.327038 -1.140319 0.184432 20 6 0 -4.884689 -0.476022 -2.111362 21 6 0 -3.104838 2.705816 1.373189 22 6 0 2.426154 -1.373418 2.361611 23 6 0 -5.752073 -0.912953 -1.118860 24 6 0 3.960956 -0.571666 0.497351 25 6 0 -2.625165 3.807584 -0.348025 26 6 0 5.140711 -0.578159 1.264610 27 6 0 4.032409 -0.149792 -0.842710 28 6 0 6.350634 -0.176058 0.717143 29 6 0 5.237602 0.254277 -1.401645 30 6 0 6.408262 0.244504 -0.624011 31 6 0 7.654134 0.659970 -1.193471 32 1 0 -1.532852 -2.017390 1.027965 33 1 0 -0.384382 1.023906 1.174697 34 1 0 -1.873934 0.421698 1.936108 35 1 0 -0.168616 -2.145189 -1.712319 36 1 0 -1.810701 -2.718057 -1.355591 37 1 0 -0.414628 -3.508497 -0.604785 38 1 0 -1.072460 1.231324 -1.347528 39 1 0 -2.850938 0.073451 -2.536654 40 1 0 -6.007282 -1.482468 0.954554 41 1 0 -5.250658 -0.312048 -3.118260 42 1 0 -3.526628 2.336850 2.297255 43 1 0 3.115649 -1.435950 3.190309 44 1 0 -2.626689 4.576447 -1.108174 45 1 0 5.120300 -0.902648 2.299073 46 1 0 3.127619 -0.142507 -1.438073 47 1 0 7.252166 -0.186638 1.319608 48 1 0 5.278730 0.578068 -2.435869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466410 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665606 4.289581 6.325958 0.000000 5 N 5.154565 3.666683 6.246510 2.951422 0.000000 6 N 2.575306 5.346037 8.760525 3.148370 4.820354 7 N 6.013311 4.803802 6.617481 2.799131 1.362825 8 N 7.242682 5.060662 6.487140 4.816561 2.198468 9 N 9.384243 12.886936 15.862133 9.584946 11.097857 10 C 3.910837 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742103 2.980823 6.412160 2.421853 1.458539 13 C 5.065555 2.381268 4.152919 2.433459 2.951269 14 C 3.921281 4.094294 6.409919 2.842709 5.066795 15 C 1.766468 4.158651 7.874735 3.047402 4.336995 16 C 5.269988 1.361551 3.602446 3.753688 3.520429 17 C 6.310292 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282286 10.028595 4.436455 5.691390 19 C 6.573570 2.343152 2.354167 4.888676 4.563153 20 C 7.452722 4.123820 2.364153 4.155882 4.696655 21 C 6.043846 3.891241 6.169318 4.229990 1.347036 22 C 1.723907 6.040118 10.205475 5.188683 5.935184 23 C 7.538890 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661890 11.190082 5.228084 6.633060 25 C 7.157810 5.454145 6.714377 4.048761 2.101147 26 C 4.723135 8.749473 12.494528 6.593933 7.748265 27 C 4.999919 8.098055 11.140027 4.952445 6.722829 28 C 6.100978 10.027495 13.602921 7.517240 8.763846 29 C 6.319791 9.462553 12.364669 6.121297 7.868121 30 C 6.794779 10.355484 13.551026 7.320234 8.823933 31 C 8.222167 11.747898 14.813723 8.545753 10.058586 32 H 2.777856 2.337680 6.100741 3.316645 4.136354 33 H 3.336626 3.898413 7.469137 2.614650 2.077559 34 H 3.494416 2.318416 6.360260 3.368771 2.063773 35 H 4.399846 4.957360 6.961892 2.559010 5.235910 36 H 4.789115 3.901162 5.475294 3.133577 5.219700 37 H 3.803840 4.597114 7.096131 3.870606 5.975614 38 H 5.272890 4.631051 6.426238 0.978399 2.457066 39 H 6.527016 4.507273 4.507546 2.343957 3.879365 40 H 6.968254 2.577459 2.617555 5.860229 5.266532 41 H 8.408997 5.207403 2.604791 4.775304 5.487056 42 H 5.952653 3.519914 6.183391 4.903520 2.135528 43 H 2.455670 6.854373 11.166171 6.236405 6.769665 44 H 8.089804 6.457506 7.224790 4.645814 3.142778 45 H 4.452008 8.718888 12.727504 7.087144 7.985829 46 H 4.934353 7.488274 10.224787 4.034734 6.087011 47 H 6.797185 10.879846 14.592187 8.552338 9.659767 48 H 7.142859 9.942254 12.487133 6.276033 8.178531 6 7 8 9 10 6 N 0.000000 7 N 5.101287 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636445 10.688977 12.666566 0.000000 10 C 3.249707 3.008352 4.536094 10.423176 0.000000 11 C 2.506941 4.489811 5.987142 10.084981 1.572232 12 C 3.593834 2.448668 3.626175 10.459064 1.555469 13 C 4.698875 3.474834 4.471432 11.875601 1.542526 14 C 3.052689 5.432856 7.086015 10.151952 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544616 4.370891 4.767496 12.972992 2.584768 17 C 5.536454 3.757173 4.790466 12.280571 2.561106 18 C 1.385119 6.021697 7.786173 6.883047 4.476036 19 C 6.879759 5.300404 5.331535 14.276348 3.879307 20 C 6.873992 4.792094 5.348415 13.639893 3.858975 21 C 6.070578 2.209495 1.328061 12.275463 3.633184 22 C 2.321367 6.534388 8.006385 7.792701 4.860380 23 C 7.429729 5.449900 5.579600 14.555774 4.346155 24 C 2.464433 6.720869 8.614633 5.408941 5.583087 25 C 6.411230 1.326983 1.359063 11.710380 4.165202 26 C 3.758671 7.885065 9.662610 4.843258 6.870407 27 C 2.843775 6.536465 8.612769 4.844146 5.649509 28 C 4.896220 8.738888 10.580944 3.518758 7.971239 29 C 4.232024 7.538927 9.627706 3.519051 6.941982 30 C 5.092828 8.590091 10.571193 2.595956 8.009487 31 C 6.490291 9.717830 11.701874 1.164489 9.328337 32 H 3.335609 5.005975 6.148898 10.970446 2.149323 33 H 2.966674 2.749196 4.169571 9.484513 2.168089 34 H 4.085263 3.319464 3.931727 11.151887 2.198917 35 H 2.834815 5.341042 7.231891 9.378906 2.853410 36 H 4.090486 5.570071 7.054907 11.121928 2.787612 37 H 3.281536 6.433131 8.042044 10.193352 3.518978 38 H 3.805093 1.944404 4.082465 9.747820 1.947731 39 H 5.318908 3.593495 5.007875 11.589141 2.725854 40 H 7.606416 6.136430 5.890854 15.110443 4.740165 41 H 7.619188 5.363086 5.929090 14.056080 4.728893 42 H 6.425828 3.239006 2.155218 12.888953 4.038630 43 H 3.364625 7.402671 8.758679 7.761537 5.882692 44 H 7.113719 2.106051 2.154513 11.860322 5.001751 45 H 4.121716 8.288590 9.906673 5.643005 7.159413 46 H 2.464378 5.815582 7.977313 5.660483 4.876048 47 H 5.861616 9.677634 11.439520 3.502090 8.946723 48 H 4.859187 7.682186 9.833251 3.502692 7.268412 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512418 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486895 5.952198 4.305139 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823808 2.447792 4.713458 6.206724 21 C 4.945999 2.546801 3.675363 6.175790 5.474928 22 C 3.934213 4.642251 6.243876 4.770226 2.452324 23 C 5.093871 5.107564 2.803684 5.201160 6.559783 24 C 4.962639 5.601500 7.088125 5.364984 3.598132 25 C 5.687576 3.498744 4.298505 6.632311 6.185606 26 C 6.197884 6.732932 8.383787 6.648941 4.749554 27 C 5.245003 5.860713 7.107164 5.410848 4.137896 28 C 7.392023 7.861221 9.489609 7.728445 5.999387 29 C 6.610250 7.125603 8.378058 6.688201 5.526299 30 C 7.576646 8.040147 9.494507 7.752505 6.331614 31 C 8.953595 9.362286 10.795229 9.062169 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162506 35 H 2.176583 4.217781 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239465 2.427629 2.752897 3.809302 3.776282 39 H 3.790898 3.890271 2.135157 3.683870 4.987550 40 H 5.161909 5.107971 3.433495 5.623900 6.488116 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137632 2.884464 3.975136 6.451677 5.662634 43 H 4.967916 5.527920 7.248501 5.805892 3.511769 44 H 6.536394 4.482737 5.100489 7.351443 7.021579 45 H 6.385557 6.903471 8.649490 6.957764 4.881149 46 H 4.593811 5.273556 6.268027 4.647685 3.731522 47 H 8.330713 8.757260 10.470523 8.704483 6.895203 48 H 7.070852 7.558937 8.626749 7.013498 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831799 4.349239 6.861149 4.598269 5.043220 22 C 6.704185 7.352442 1.374919 8.056453 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851857 1.474287 9.310646 9.222796 25 C 4.977849 4.408671 7.281853 5.662630 5.154036 26 C 9.169204 9.211057 2.517354 10.538339 10.579049 27 C 8.161398 7.638315 2.491395 9.467599 9.012799 28 C 10.367279 10.208167 3.789832 11.729519 11.589776 29 C 9.483909 8.808351 3.773553 10.773679 10.173388 30 C 10.516306 10.035226 4.287114 11.844348 11.413243 31 C 11.863628 11.254688 5.718565 13.177652 12.623593 32 H 2.750827 3.875434 4.322200 3.984551 4.844172 33 H 4.150742 4.513162 3.658228 5.485832 5.770678 34 H 2.899364 4.129816 4.834599 4.175188 5.123725 35 H 4.566085 3.870116 4.130723 5.587195 5.018635 36 H 3.364529 3.039548 5.372607 4.150368 3.879087 37 H 4.545205 4.663272 4.312777 5.510254 5.607774 38 H 4.046134 2.921405 4.972800 5.106175 4.246358 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757073 4.831612 7.138389 4.449293 5.403007 43 H 7.626120 8.394136 2.219608 8.966698 9.645444 44 H 5.868164 4.968287 7.983482 6.453227 5.624269 45 H 9.290633 9.600259 2.749768 10.661852 10.942292 46 H 7.405214 6.684975 2.681093 8.666567 8.047461 47 H 11.295346 11.235380 4.663590 12.666275 12.615806 48 H 9.823193 8.890532 4.640219 11.058985 10.223087 21 22 23 24 25 21 C 0.000000 22 C 6.943270 0.000000 23 C 5.129684 8.899950 0.000000 24 C 7.838012 2.544384 9.852490 0.000000 25 C 2.099180 7.726625 5.714474 7.954212 0.000000 26 C 8.876112 3.033919 11.155527 1.407321 9.063342 27 C 8.000313 3.787478 9.818084 1.406715 7.760724 28 C 9.906641 4.420349 12.263337 2.432154 9.877700 29 C 9.127215 4.971491 11.055106 2.432734 8.692480 30 C 10.027259 5.233430 12.225315 2.812986 9.714654 31 C 11.248498 6.641164 13.498372 4.244452 10.783610 32 H 4.989890 4.226943 4.861118 5.705576 6.084145 33 H 3.204543 3.880083 6.150117 4.678313 3.884411 34 H 2.655032 4.679129 5.114107 6.091201 4.152810 35 H 6.455541 4.891356 5.748530 4.940848 6.582662 36 H 6.208014 5.794530 4.341527 6.430584 6.653009 37 H 7.054595 4.629051 5.957302 5.383811 7.647054 38 H 3.702295 5.725618 5.152571 5.655938 3.169702 39 H 4.720242 7.343986 3.376347 7.484869 4.334145 40 H 5.112843 8.550705 2.165300 10.020198 6.412494 41 H 5.821097 9.491519 2.147115 9.899186 5.615940 42 H 1.080713 7.014688 5.213796 8.231831 3.158037 43 H 7.690944 1.079840 9.873144 2.951873 8.542331 44 H 3.144050 8.542337 6.316776 8.513392 1.081193 45 H 9.029461 2.735683 11.396968 2.167909 9.443815 46 H 7.406730 4.055217 8.918768 2.150463 7.062998 47 H 10.753450 5.077855 13.250808 3.414150 10.784085 48 H 9.450949 5.912808 11.208759 3.414996 8.789791 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831093 6.161127 8.101633 7.543376 8.420598 33 H 5.753378 4.995553 6.856363 6.231900 7.069853 34 H 7.117294 6.552352 8.335868 7.857644 8.670661 35 H 6.285431 4.731431 7.230517 5.922934 7.081692 36 H 7.730896 6.403200 8.795758 7.649540 8.767173 37 H 6.553115 5.577961 7.656462 6.836751 7.786990 38 H 6.978610 5.312440 7.832364 6.385487 7.580138 39 H 8.873593 7.092231 9.763112 8.169787 9.456227 40 H 11.188909 10.285990 12.429045 11.619612 12.634082 41 H 11.280999 9.559278 12.219607 10.642890 11.935721 42 H 9.202522 8.554637 10.313669 9.738106 10.564740 43 H 2.923183 4.331270 4.262511 5.333441 5.311710 44 H 9.619385 8.170153 10.320388 8.978550 10.031474 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387993 3.254228 0.000000 34 H 10.031706 2.624921 1.777966 0.000000 35 H 8.326677 3.063760 4.292386 4.775776 0.000000 36 H 10.050893 2.499894 4.736985 4.549433 1.775352 37 H 9.100967 2.477841 4.869307 4.902259 1.773629 38 H 8.746636 4.050811 2.622612 3.475646 3.514377 39 H 10.606823 4.337680 4.556466 4.591449 3.577254 40 H 13.994226 4.506890 6.160145 4.655520 6.453017 41 H 13.083704 5.824212 6.625322 6.122686 5.582493 42 H 11.832436 4.954357 3.585759 2.555315 6.887787 43 H 6.648929 5.159687 4.729039 5.469901 5.943499 44 H 11.001881 7.016998 4.781212 5.205404 7.182444 45 H 4.589113 6.864605 5.939475 7.127759 6.753355 46 H 4.603601 5.596116 4.530037 6.059616 3.866667 47 H 2.682143 8.978488 7.733259 9.167107 8.252061 48 H 2.681941 8.070452 6.730958 8.384464 6.132963 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842552 0.000000 39 H 3.204610 4.743214 2.432626 0.000000 40 H 4.947196 6.149318 6.084136 4.957008 0.000000 41 H 4.552932 6.318388 4.793206 2.499107 4.304669 42 H 6.468368 7.230109 4.530957 5.380167 4.748019 43 H 6.824802 5.582208 6.726558 8.406935 9.393011 44 H 7.344171 8.397198 3.696318 4.729462 7.238350 45 H 8.043075 6.771874 7.496787 9.374308 11.223503 46 H 5.570212 4.956992 4.419986 6.082488 9.537640 47 H 9.782654 8.574250 8.855712 10.817167 13.327619 48 H 7.892494 7.243425 6.476793 8.145937 11.963062 41 42 43 44 45 41 H 0.000000 42 H 6.270307 0.000000 43 H 10.538325 7.690996 0.000000 44 H 5.901106 4.174042 9.359505 0.000000 45 H 11.715506 9.233836 2.257729 10.081947 0.000000 46 H 8.546772 8.023645 4.805732 7.449122 4.302888 47 H 13.267668 11.113334 4.708617 11.232670 2.452931 48 H 10.588956 10.150375 6.355239 8.957983 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2513065084 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1270. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1457 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1101. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 3159 594. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 2 cycles NFock= 2 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 0.000000674 -0.000003315 -0.000002318 2 9 0.000000445 -0.000002837 -0.000000839 3 9 -0.000000122 0.000000809 -0.000000208 4 8 -0.000000264 0.000001588 0.000000646 5 7 -0.000000239 -0.000001210 0.000003187 6 7 0.000000295 -0.000000095 -0.000001474 7 7 -0.000000489 0.000000275 0.000004075 8 7 -0.000000509 -0.000001506 0.000005794 9 7 -0.000000357 0.000003475 -0.000000035 10 6 -0.000000066 -0.000000057 0.000000073 11 6 0.000000231 -0.000000497 -0.000001830 12 6 0.000000039 -0.000001601 0.000001428 13 6 -0.000000074 0.000000150 0.000000029 14 6 0.000000197 0.000001089 -0.000003105 15 6 0.000000299 -0.000001092 -0.000001782 16 6 0.000000291 -0.000001196 -0.000000431 17 6 -0.000000196 0.000001809 0.000000453 18 6 0.000000354 -0.000001020 -0.000001648 19 6 0.000000219 -0.000001056 -0.000000451 20 6 -0.000000263 0.000002069 0.000000259 21 6 -0.000000175 -0.000002332 0.000004251 22 6 0.000000599 -0.000002746 -0.000002164 23 6 -0.000000095 0.000000596 -0.000000114 24 6 0.000000184 -0.000000087 -0.000001277 25 6 -0.000000545 -0.000000006 0.000005536 26 6 0.000000146 -0.000000943 -0.000001545 27 6 -0.000000140 0.000001655 -0.000000627 28 6 0.000000112 -0.000000054 -0.000001097 29 6 -0.000000344 0.000002605 -0.000000440 30 6 -0.000000060 0.000001787 -0.000000678 31 6 -0.000000423 0.000002645 -0.000000220 32 1 0.000000460 -0.000001606 -0.000002279 33 1 0.000000038 -0.000001626 0.000001540 34 1 0.000000245 -0.000002856 0.000000997 35 1 0.000000022 0.000002220 -0.000002681 36 1 0.000000172 0.000001507 -0.000003164 37 1 0.000000409 0.000000714 -0.000004441 38 1 -0.000000404 0.000001602 0.000001919 39 1 -0.000000463 0.000002910 0.000000694 40 1 0.000000356 -0.000002171 -0.000000836 41 1 -0.000000494 0.000003327 0.000000573 42 1 0.000000027 -0.000003566 0.000003778 43 1 0.000000714 -0.000003774 -0.000002301 44 1 -0.000000878 0.000001068 0.000006607 45 1 0.000000519 -0.000002294 -0.000001941 46 1 -0.000000212 0.000002352 -0.000000590 47 1 0.000000257 -0.000000693 -0.000001327 48 1 -0.000000493 0.000003983 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006607 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000026 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 34 Trust test= 0.00D+00 RLast= 1.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00049 0.00237 0.00284 0.00325 0.00524 Eigenvalues --- 0.00710 0.00962 0.01392 0.01415 0.01471 Eigenvalues --- 0.01726 0.01743 0.01878 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02117 0.02129 Eigenvalues --- 0.02130 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02257 0.02399 Eigenvalues --- 0.02444 0.02548 0.02912 0.03764 0.04214 Eigenvalues --- 0.04793 0.04907 0.05309 0.05504 0.05599 Eigenvalues --- 0.05618 0.05757 0.05847 0.06296 0.07070 Eigenvalues --- 0.07950 0.08273 0.08334 0.09408 0.12701 Eigenvalues --- 0.14177 0.15065 0.15667 0.15983 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16019 Eigenvalues --- 0.16027 0.16062 0.16137 0.16297 0.17065 Eigenvalues --- 0.17896 0.18894 0.19583 0.19947 0.21972 Eigenvalues --- 0.22427 0.22745 0.23014 0.23906 0.23998 Eigenvalues --- 0.24088 0.24329 0.24815 0.24951 0.24995 Eigenvalues --- 0.25097 0.25568 0.25780 0.26049 0.26258 Eigenvalues --- 0.27078 0.27751 0.28447 0.28820 0.30383 Eigenvalues --- 0.31257 0.31728 0.33246 0.34239 0.34425 Eigenvalues --- 0.34535 0.34670 0.34693 0.34821 0.35092 Eigenvalues --- 0.35322 0.35435 0.35462 0.35537 0.35576 Eigenvalues --- 0.35634 0.35659 0.35750 0.35908 0.36103 Eigenvalues --- 0.36276 0.40667 0.41113 0.41223 0.41433 Eigenvalues --- 0.41981 0.42501 0.43966 0.44252 0.45078 Eigenvalues --- 0.45673 0.46126 0.46269 0.46848 0.47108 Eigenvalues --- 0.47157 0.48067 0.48619 0.49335 0.50483 Eigenvalues --- 0.51234 0.53143 0.53702 0.54698 0.59205 Eigenvalues --- 0.63232 0.63295 1.25450 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-6.65609691D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.87317285D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97109 0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 0.00000 0.00000 0.00000 0.00000 2.62592 R35 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1.87564 A3 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A4 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A5 2.27512 -0.00000 0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A7 1.79287 -0.00000 0.00000 -0.00000 -0.00000 1.79287 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91033 -0.00000 0.00000 -0.00000 -0.00000 1.91033 A14 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.97973 0.00000 0.00000 0.00000 0.00000 1.97973 A17 1.85175 -0.00000 0.00000 -0.00000 -0.00000 1.85175 A18 1.91836 -0.00000 0.00000 0.00000 0.00000 1.91836 A19 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A20 1.86906 -0.00000 0.00000 -0.00000 -0.00000 1.86906 A21 1.95458 -0.00000 0.00000 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-0.00153 0.00000 0.00000 -0.00000 -0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? 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=-1.718013D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779929 2.571988 2 9 0 -3.577648 -1.138820 1.743276 3 9 0 -7.049565 -1.127808 -1.420201 4 8 0 -0.882455 0.273932 -1.280061 5 7 0 -2.121946 2.064591 0.711946 6 7 0 1.551457 -1.020808 0.240454 7 7 0 -1.799108 2.770814 -0.408017 8 7 0 -3.447327 3.818482 0.734100 9 7 0 8.667679 0.998163 -1.656498 10 6 0 -1.573598 -0.217633 -0.146265 11 6 0 -0.893228 -1.575700 0.259521 12 6 0 -1.442880 0.809694 1.014336 13 6 0 -3.058478 -0.466942 -0.481466 14 6 0 -0.817686 -2.546793 -0.933185 15 6 0 0.479783 -1.401754 0.870065 16 6 0 -3.987513 -0.910662 0.465084 17 6 0 -3.547713 -0.259652 -1.777329 18 6 0 2.665925 -0.992439 1.062470 19 6 0 -5.327036 -1.140325 0.184430 20 6 0 -4.884687 -0.476029 -2.111364 21 6 0 -3.104851 2.705815 1.373184 22 6 0 2.426156 -1.373403 2.361615 23 6 0 -5.752070 -0.912962 -1.118862 24 6 0 3.960959 -0.571665 0.497351 25 6 0 -2.625179 3.807583 -0.348030 26 6 0 5.140720 -0.578189 1.264602 27 6 0 4.032408 -0.149767 -0.842702 28 6 0 6.350644 -0.176093 0.717133 29 6 0 5.237602 0.254297 -1.401639 30 6 0 6.408267 0.244495 -0.624013 31 6 0 7.654141 0.659956 -1.193475 32 1 0 -1.532849 -2.017383 1.027969 33 1 0 -0.384388 1.023916 1.174698 34 1 0 -1.873938 0.421704 1.936108 35 1 0 -0.168612 -2.145185 -1.712314 36 1 0 -1.810696 -2.718055 -1.355585 37 1 0 -0.414622 -3.508491 -0.604778 38 1 0 -1.072463 1.231329 -1.347527 39 1 0 -2.850936 0.073450 -2.536654 40 1 0 -6.007280 -1.482475 0.954552 41 1 0 -5.250655 -0.312058 -3.118262 42 1 0 -3.526643 2.336848 2.297249 43 1 0 3.115650 -1.435930 3.190314 44 1 0 -2.626704 4.576446 -1.108179 45 1 0 5.120313 -0.902701 2.299057 46 1 0 3.127613 -0.142459 -1.438058 47 1 0 7.252181 -0.186697 1.319591 48 1 0 5.278726 0.578108 -2.435856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466409 0.000000 3 F 8.798672 4.697011 0.000000 4 O 4.665604 4.289580 6.325959 0.000000 5 N 5.154562 3.666681 6.246510 2.951422 0.000000 6 N 2.575306 5.346038 8.760525 3.148372 4.820361 7 N 6.013308 4.803801 6.617481 2.799131 1.362825 8 N 7.242679 5.060658 6.487134 4.816560 2.198468 9 N 9.384243 12.886939 15.862136 9.584951 11.097875 10 C 3.910836 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098145 6.397074 2.406567 3.868611 12 C 3.742100 2.980822 6.412160 2.421853 1.458539 13 C 5.065554 2.381268 4.152919 2.433459 2.951268 14 C 3.921282 4.094292 6.409916 2.842711 5.066795 15 C 1.766468 4.158651 7.874734 3.047401 4.336996 16 C 5.269987 1.361550 3.602446 3.753688 3.520427 17 C 6.310291 3.628842 3.625493 2.763256 3.692073 18 C 2.552571 6.282287 10.028595 4.436457 5.691398 19 C 6.573569 2.343152 2.354167 4.888676 4.563152 20 C 7.452721 4.123820 2.364153 4.155883 4.696654 21 C 6.043843 3.891237 6.169314 4.229990 1.347036 22 C 1.723907 6.040118 10.205475 5.188682 5.935186 23 C 7.538889 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661892 11.190082 5.228087 6.633072 25 C 7.157807 5.454142 6.714375 4.048760 2.101147 26 C 4.723134 8.749479 12.494530 6.593941 7.748293 27 C 4.999919 8.098053 11.140026 4.952442 6.722826 28 C 6.100978 10.027502 13.602924 7.517248 8.763873 29 C 6.319790 9.462552 12.364668 6.121296 7.868122 30 C 6.794778 10.355487 13.551028 7.320239 8.823949 31 C 8.222166 11.747901 14.813725 8.545758 10.058604 32 H 2.777856 2.337678 6.100740 3.316646 4.136353 33 H 3.336623 3.898412 7.469137 2.614649 2.077559 34 H 3.494413 2.318414 6.360260 3.368771 2.063773 35 H 4.399848 4.957358 6.961888 2.559011 5.235911 36 H 4.789116 3.901160 5.475290 3.133580 5.219700 37 H 3.803843 4.597112 7.096128 3.870607 5.975614 38 H 5.272887 4.631050 6.426240 0.978399 2.457066 39 H 6.527016 4.507273 4.507546 2.343958 3.879365 40 H 6.968253 2.577459 2.617556 5.860229 5.266531 41 H 8.408996 5.207403 2.604791 4.775305 5.487055 42 H 5.952651 3.519908 6.183385 4.903519 2.135528 43 H 2.455670 6.854373 11.166171 6.236403 6.769666 44 H 8.089801 6.457504 7.224788 4.645813 3.142778 45 H 4.452007 8.718897 12.727508 7.087155 7.985866 46 H 4.934353 7.488268 10.224783 4.034724 6.086991 47 H 6.797184 10.879855 14.592192 8.552349 9.659803 48 H 7.142859 9.942251 12.487131 6.276029 8.178523 6 7 8 9 10 6 N 0.000000 7 N 5.101294 0.000000 8 N 6.974974 2.262447 0.000000 9 N 7.636445 10.688996 12.666592 0.000000 10 C 3.249709 3.008352 4.536092 10.423182 0.000000 11 C 2.506941 4.489811 5.987140 10.084981 1.572232 12 C 3.593840 2.448668 3.626175 10.459077 1.555469 13 C 4.698876 3.474834 4.471428 11.875606 1.542525 14 C 3.052686 5.432857 7.086013 10.151948 2.572087 15 C 1.300006 4.923125 6.533876 8.898583 2.579039 16 C 5.544617 4.370891 4.767492 12.972996 2.584768 17 C 5.536455 3.757173 4.790462 12.280574 2.561106 18 C 1.385119 6.021704 7.786183 6.883047 4.476039 19 C 6.879759 5.300403 5.331530 14.276351 3.879306 20 C 6.873993 4.792095 5.348411 13.639896 3.858975 21 C 6.070586 2.209495 1.328061 12.275485 3.633182 22 C 2.321367 6.534390 8.006390 7.792700 4.860380 23 C 7.429729 5.449900 5.579595 14.555777 4.346155 24 C 2.464433 6.720881 8.614648 5.408941 5.583091 25 C 6.411238 1.326983 1.359063 11.710405 4.165200 26 C 3.758670 7.885093 9.662645 4.843258 6.870416 27 C 2.843775 6.536461 8.612767 4.844146 5.649507 28 C 4.896219 8.738917 10.580981 3.518758 7.971247 29 C 4.232024 7.538927 9.627709 3.519051 6.941982 30 C 5.092828 8.590108 10.571215 2.595956 8.009492 31 C 6.490290 9.717849 11.701898 1.164489 9.328342 32 H 3.335609 5.005974 6.148895 10.970445 2.149323 33 H 2.966682 2.749195 4.169572 9.484527 2.168089 34 H 4.085268 3.319464 3.931727 11.151898 2.198917 35 H 2.834813 5.341044 7.231890 9.378902 2.853410 36 H 4.090484 5.570072 7.054904 11.121923 2.787612 37 H 3.281531 6.433132 8.042042 10.193343 3.518979 38 H 3.805097 1.944404 4.082465 9.747830 1.947731 39 H 5.318909 3.593495 5.007872 11.589145 2.725854 40 H 7.606416 6.136429 5.890849 15.110446 4.740165 41 H 7.619188 5.363087 5.929085 14.056083 4.728893 42 H 6.425835 3.239006 2.155218 12.888975 4.038628 43 H 3.364625 7.402671 8.758682 7.761535 5.882692 44 H 7.113726 2.106051 2.154513 11.860349 5.001750 45 H 4.121714 8.288627 9.906721 5.643005 7.159425 46 H 2.464380 5.815559 7.977291 5.660483 4.876040 47 H 5.861615 9.677672 11.439569 3.502090 8.946735 48 H 4.859188 7.682176 9.833242 3.502692 7.268409 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545070 0.000000 14 C 1.539895 3.930612 3.090466 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171613 3.120330 1.398553 3.831434 4.512417 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486901 5.952200 4.305136 2.232438 19 C 4.455765 4.424702 2.458295 4.854014 5.852998 20 C 4.770965 4.823807 2.447792 4.713456 6.206723 21 C 4.945998 2.546801 3.675360 6.175788 5.474930 22 C 3.934213 4.642252 6.243876 4.770226 2.452324 23 C 5.093870 5.107563 2.803684 5.201157 6.559782 24 C 4.962639 5.601509 7.088128 5.364980 3.598132 25 C 5.687575 3.498744 4.298502 6.632310 6.185607 26 C 6.197882 6.732952 8.383793 6.648930 4.749553 27 C 5.245004 5.860711 7.107162 5.410852 4.137897 28 C 7.392022 7.861241 9.489616 7.728435 5.999387 29 C 6.610251 7.125604 8.378058 6.688203 5.526300 30 C 7.576646 8.040158 9.494510 7.752500 6.331613 31 C 8.953595 9.362298 10.795233 9.062165 7.744692 32 H 1.093029 2.828542 2.647604 2.153569 2.110597 33 H 2.802583 1.091793 3.480847 4.169038 2.592964 34 H 2.786101 1.089042 2.835047 4.261512 3.162506 35 H 2.176583 4.217782 3.561293 1.090700 2.764378 36 H 2.180663 4.265775 2.718190 1.092622 3.454340 37 H 2.170659 4.724994 4.031898 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809304 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161907 5.107971 3.433495 5.623896 6.488115 41 H 5.656269 5.730258 3.432539 5.424004 7.066266 42 H 5.137630 2.884464 3.975132 6.451674 5.662635 43 H 4.967916 5.527921 7.248501 5.805893 3.511769 44 H 6.536394 4.482737 5.100486 7.351443 7.021580 45 H 6.385555 6.903499 8.649498 6.957748 4.881147 46 H 4.593813 5.273541 6.268021 4.647699 3.731523 47 H 8.330712 8.757286 10.470532 8.704470 6.895202 48 H 7.070853 7.558931 8.626746 7.013505 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680703 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831794 4.349236 6.861158 4.598265 5.043216 22 C 6.704185 7.352442 1.374919 8.056453 8.617496 23 C 2.371193 2.391565 8.696389 1.389575 1.388641 24 C 7.955763 7.851858 1.474287 9.310647 9.222797 25 C 4.977846 4.408669 7.281861 5.662627 5.154033 26 C 9.169209 9.211063 2.517354 10.538344 10.579053 27 C 8.161396 7.638313 2.491395 9.467597 9.012798 28 C 10.367285 10.208172 3.789832 11.729523 11.589780 29 C 9.483909 8.808350 3.773553 10.773679 10.173387 30 C 10.516309 10.035229 4.287114 11.844350 11.413245 31 C 11.863631 11.254692 5.718565 13.177654 12.623596 32 H 2.750826 3.875434 4.322200 3.984550 4.844171 33 H 4.150741 4.513162 3.658236 5.485831 5.770678 34 H 2.899363 4.129816 4.834605 4.175188 5.123725 35 H 4.566082 3.870114 4.130720 5.587192 5.018633 36 H 3.364526 3.039547 5.372605 4.150364 3.879085 37 H 4.545203 4.663271 4.312773 5.510251 5.607772 38 H 4.046134 2.921406 4.972803 5.106176 4.246360 39 H 3.357189 1.083065 6.672749 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416576 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757067 4.831608 7.138398 4.449287 5.403002 43 H 7.626120 8.394136 2.219608 8.966698 9.645444 44 H 5.868161 4.968285 7.983491 6.453224 5.624266 45 H 9.290641 9.600266 2.749767 10.661858 10.942297 46 H 7.405208 6.684969 2.681093 8.666562 8.047457 47 H 11.295354 11.235388 4.663590 12.666282 12.615812 48 H 9.823190 8.890530 4.640219 11.058983 10.223084 21 22 23 24 25 21 C 0.000000 22 C 6.943274 0.000000 23 C 5.129680 8.899950 0.000000 24 C 7.838026 2.544383 9.852491 0.000000 25 C 2.099180 7.726628 5.714471 7.954226 0.000000 26 C 8.876144 3.033919 11.155530 1.407321 9.063375 27 C 8.000311 3.787477 9.818082 1.406715 7.760721 28 C 9.906674 4.420348 12.263341 2.432154 9.877735 29 C 9.127218 4.971490 11.055105 2.432734 8.692483 30 C 10.027278 5.233429 12.225317 2.812986 9.714675 31 C 11.248519 6.641163 13.498375 4.244452 10.783633 32 H 4.989887 4.226942 4.861117 5.705575 6.084143 33 H 3.204544 3.880085 6.150117 4.678325 3.884411 34 H 2.655032 4.679131 5.114107 6.091210 4.152810 35 H 6.455540 4.891356 5.748527 4.940845 6.582662 36 H 6.208010 5.794530 4.341524 6.430581 6.653008 37 H 7.054593 4.629050 5.957299 5.383804 7.647054 38 H 3.702295 5.725617 5.152572 5.655944 3.169702 39 H 4.720239 7.343986 3.376347 7.484871 4.334143 40 H 5.112839 8.550705 2.165300 10.020199 6.412491 41 H 5.821093 9.491519 2.147115 9.899187 5.615938 42 H 1.080713 7.014693 5.213791 8.231845 3.158037 43 H 7.690947 1.079840 9.873144 2.951872 8.542332 44 H 3.144050 8.542340 6.316774 8.513407 1.081193 45 H 9.029505 2.735682 11.396973 2.167909 9.443860 46 H 7.406711 4.055216 8.918763 2.150463 7.062975 47 H 10.753493 5.077854 13.250814 3.414150 10.784131 48 H 9.450942 5.912807 11.208757 3.414996 8.789781 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431466 32 H 6.831091 6.161127 8.101631 7.543377 8.420598 33 H 5.753402 4.995550 6.856386 6.231901 7.069867 34 H 7.117313 6.552350 8.335887 7.857645 8.670671 35 H 6.285421 4.731436 7.230507 5.922937 7.081688 36 H 7.730886 6.403204 8.795749 7.649543 8.767169 37 H 6.553097 5.577966 7.656445 6.836754 7.786982 38 H 6.978625 5.312436 7.832379 6.385486 7.580147 39 H 8.873599 7.092230 9.763118 8.169787 9.456230 40 H 11.188913 10.285988 12.429050 11.619612 12.634084 41 H 11.281002 9.559277 12.219610 10.642889 11.935723 42 H 9.202553 8.554636 10.313701 9.738109 10.564759 43 H 2.923183 4.331268 4.262511 5.333440 5.311708 44 H 9.619420 8.170150 10.320425 8.978552 10.031497 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.388006 3.254227 0.000000 34 H 10.031717 2.624920 1.777967 0.000000 35 H 8.326672 3.063760 4.292388 4.775776 0.000000 36 H 10.050889 2.499894 4.736986 4.549432 1.775352 37 H 9.100959 2.477841 4.869308 4.902259 1.773629 38 H 8.746645 4.050811 2.622611 3.475646 3.514379 39 H 10.606826 4.337681 4.556466 4.591449 3.577253 40 H 13.994229 4.506888 6.160144 4.655520 6.453014 41 H 13.083706 5.824212 6.625322 6.122686 5.582491 42 H 11.832457 4.954353 3.585760 2.555315 6.887785 43 H 6.648928 5.159687 4.729040 5.469902 5.943499 44 H 11.001907 7.016996 4.781212 5.205403 7.182445 45 H 4.589113 6.864601 5.939509 7.127786 6.753339 46 H 4.603601 5.596119 4.530019 6.059603 3.866682 47 H 2.682143 8.978486 7.733289 9.167131 8.252048 48 H 2.681941 8.070454 6.730951 8.384458 6.132971 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017797 4.842554 0.000000 39 H 3.204610 4.743214 2.432627 0.000000 40 H 4.947192 6.149315 6.084137 4.957008 0.000000 41 H 4.552930 6.318386 4.793208 2.499107 4.304669 42 H 6.468363 7.230106 4.530957 5.380164 4.748013 43 H 6.824803 5.582209 6.726557 8.406935 9.393011 44 H 7.344170 8.397198 3.696318 4.729460 7.238348 45 H 8.043060 6.771847 7.496808 9.374315 11.223509 46 H 5.570224 4.957011 4.419969 6.082482 9.537636 47 H 9.782642 8.574227 8.855733 10.817175 13.327625 48 H 7.892502 7.243435 6.476786 8.145934 11.963059 41 42 43 44 45 41 H 0.000000 42 H 6.270302 0.000000 43 H 10.538325 7.691000 0.000000 44 H 5.901104 4.174042 9.359506 0.000000 45 H 11.715510 9.233879 2.257730 10.081993 0.000000 46 H 8.546767 8.023628 4.805730 7.449098 4.302888 47 H 13.267674 11.113376 4.708617 11.232719 2.452932 48 H 10.588954 10.150368 6.355237 8.957972 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690371 0.0620772 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2512170564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2602. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2344 1779. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000695 -0.000003272 -0.000002382 2 9 0.000000442 -0.000002872 -0.000000695 3 9 -0.000000019 0.000000830 -0.000000177 4 8 -0.000000275 0.000001487 0.000000625 5 7 -0.000000123 -0.000001382 0.000003252 6 7 -0.000000030 -0.000000134 -0.000001474 7 7 -0.000000530 0.000000209 0.000004107 8 7 -0.000000390 -0.000001470 0.000005648 9 7 -0.000000543 0.000003413 0.000000054 10 6 0.000000089 -0.000000062 0.000000145 11 6 0.000000282 -0.000000461 -0.000001770 12 6 0.000000045 -0.000001526 0.000001439 13 6 0.000000052 0.000000190 -0.000000015 14 6 0.000000235 0.000001096 -0.000003110 15 6 0.000000442 -0.000001118 -0.000001911 16 6 0.000000070 -0.000001257 -0.000000401 17 6 -0.000000379 0.000001803 0.000000253 18 6 0.000000231 -0.000001032 -0.000001606 19 6 0.000000126 -0.000001039 -0.000000578 20 6 -0.000000338 0.000002023 0.000000376 21 6 -0.000000165 -0.000002250 0.000004136 22 6 0.000000548 -0.000002858 -0.000001986 23 6 0.000000000 0.000000632 -0.000000140 24 6 0.000000102 -0.000000099 -0.000001307 25 6 -0.000000734 0.000000174 0.000005666 26 6 0.000000513 -0.000000902 -0.000001428 27 6 -0.000000098 0.000001754 -0.000000942 28 6 0.000000164 0.000000024 -0.000001292 29 6 -0.000000155 0.000002599 -0.000000347 30 6 -0.000000246 0.000001715 -0.000000545 31 6 -0.000000213 0.000002725 -0.000000325 32 1 0.000000461 -0.000001604 -0.000002292 33 1 0.000000025 -0.000001628 0.000001543 34 1 0.000000251 -0.000002849 0.000000986 35 1 0.000000018 0.000002218 -0.000002683 36 1 0.000000154 0.000001503 -0.000003170 37 1 0.000000402 0.000000729 -0.000004447 38 1 -0.000000430 0.000001604 0.000001935 39 1 -0.000000415 0.000002922 0.000000694 40 1 0.000000384 -0.000002160 -0.000000838 41 1 -0.000000469 0.000003326 0.000000605 42 1 0.000000016 -0.000003593 0.000003831 43 1 0.000000745 -0.000003774 -0.000002265 44 1 -0.000000865 0.000001051 0.000006604 45 1 0.000000506 -0.000002297 -0.000001880 46 1 -0.000000259 0.000002330 -0.000000577 47 1 0.000000194 -0.000000686 -0.000001336 48 1 -0.000000516 0.000003970 0.000000022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006604 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000044 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 DE= -7.73D-12 DEPred=-1.72D-12 R= 4.50D+00 Trust test= 4.50D+00 RLast= 5.91D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00047 0.00238 0.00299 0.00332 0.00526 Eigenvalues --- 0.00709 0.00962 0.01391 0.01408 0.01470 Eigenvalues --- 0.01728 0.01745 0.01876 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02117 0.02130 Eigenvalues --- 0.02130 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02258 0.02401 Eigenvalues --- 0.02444 0.02557 0.02912 0.03764 0.04233 Eigenvalues --- 0.04784 0.04906 0.05323 0.05506 0.05602 Eigenvalues --- 0.05619 0.05773 0.05861 0.06311 0.07078 Eigenvalues --- 0.07946 0.08280 0.08333 0.09408 0.12721 Eigenvalues --- 0.14154 0.15111 0.15692 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16011 0.16020 Eigenvalues --- 0.16030 0.16064 0.16138 0.16316 0.17045 Eigenvalues --- 0.17885 0.18911 0.19572 0.19970 0.21978 Eigenvalues --- 0.22429 0.22761 0.23060 0.23930 0.24002 Eigenvalues --- 0.24121 0.24343 0.24831 0.24981 0.24997 Eigenvalues --- 0.25098 0.25571 0.25777 0.26060 0.26250 Eigenvalues --- 0.27208 0.27756 0.28506 0.28840 0.30398 Eigenvalues --- 0.31212 0.31745 0.33219 0.34252 0.34426 Eigenvalues --- 0.34535 0.34660 0.34694 0.34826 0.35123 Eigenvalues --- 0.35365 0.35437 0.35461 0.35537 0.35591 Eigenvalues --- 0.35638 0.35658 0.35732 0.35916 0.36107 Eigenvalues --- 0.36274 0.40719 0.41037 0.41262 0.41577 Eigenvalues --- 0.41995 0.42496 0.43895 0.44319 0.45129 Eigenvalues --- 0.45686 0.46159 0.46290 0.46914 0.47114 Eigenvalues --- 0.47180 0.48077 0.48657 0.49373 0.50565 Eigenvalues --- 0.51241 0.53146 0.53719 0.54729 0.59291 Eigenvalues --- 0.63089 0.63372 1.25554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.88852269D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.73162294D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005068 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 -0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 -0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06593 -0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 -0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 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1.87564 A3 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A4 1.90665 -0.00000 0.00000 -0.00000 -0.00000 1.90665 A5 2.27512 0.00000 0.00000 0.00000 0.00000 2.27512 A6 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A7 1.79287 0.00000 0.00000 0.00000 0.00000 1.79287 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 -0.00000 0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A15 1.94555 0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.97973 -0.00000 0.00000 -0.00000 -0.00000 1.97973 A17 1.85175 0.00000 0.00000 0.00000 0.00000 1.85175 A18 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A19 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A20 1.86906 0.00000 0.00000 0.00000 0.00000 1.86906 A21 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A22 1.88916 -0.00000 0.00000 -0.00000 -0.00000 1.88916 A23 1.87310 -0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90639 0.00000 0.00000 -0.00000 -0.00000 1.90639 A27 2.14559 0.00000 0.00000 0.00000 0.00000 2.14559 A28 2.10994 -0.00000 0.00000 -0.00000 -0.00000 2.10994 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A33 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A34 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10640 0.00000 0.00000 -0.00000 -0.00000 2.10640 A38 2.19749 -0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 -0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13340 0.00000 0.00000 0.00000 0.00000 2.13340 A43 2.05949 -0.00000 0.00000 0.00000 0.00000 2.05949 A44 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A46 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A47 2.20739 0.00000 0.00000 0.00000 0.00000 2.20739 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 -0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12529 0.00000 0.00000 0.00000 0.00000 2.12529 A51 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A53 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A55 2.14361 -0.00000 0.00000 -0.00000 -0.00000 2.14361 A56 2.21037 -0.00000 0.00000 0.00000 0.00000 2.21037 A57 1.92706 -0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10399 0.00000 0.00000 -0.00000 -0.00000 2.10399 A59 2.25213 0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06867 -0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08420 -0.00000 0.00000 -0.00000 -0.00000 2.08420 A62 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A63 2.12478 0.00000 0.00000 0.00000 0.00000 2.12478 A64 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A65 2.06936 -0.00000 0.00000 -0.00000 -0.00000 2.06936 A66 2.00297 -0.00000 0.00000 -0.00000 -0.00000 2.00297 A67 2.12315 0.00000 0.00000 0.00000 0.00000 2.12316 A68 2.15705 0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.11126 -0.00000 0.00000 0.00000 0.00000 2.11126 A70 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A71 2.07092 0.00000 0.00000 -0.00000 -0.00000 2.07092 A72 2.11157 -0.00000 0.00000 0.00000 0.00000 2.11157 A73 2.07512 -0.00000 0.00000 -0.00000 -0.00000 2.07512 A74 2.09649 0.00000 0.00000 -0.00000 -0.00000 2.09649 A75 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A76 2.09777 -0.00000 0.00000 -0.00000 -0.00000 2.09777 A77 2.09273 -0.00000 0.00000 0.00000 0.00000 2.09273 A78 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A79 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A80 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.08917 0.00000 0.00000 -0.00000 -0.00000 2.08917 A82 2.09636 -0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09766 -0.00000 0.00000 0.00000 0.00000 2.09766 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14129 -0.00000 0.00000 0.00000 0.00000 3.14130 D1 0.00671 0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11229 0.00000 0.00000 0.00000 0.00000 3.11230 D3 -0.00335 0.00000 0.00000 0.00000 0.00000 -0.00335 D4 3.13670 -0.00000 0.00000 0.00001 0.00001 3.13671 D5 -2.79917 0.00000 0.00000 0.00000 0.00000 -2.79917 D6 -0.72163 -0.00000 0.00000 0.00000 0.00000 -0.72163 D7 1.40265 -0.00000 0.00000 0.00000 0.00000 1.40265 D8 3.12276 0.00000 0.00000 0.00000 0.00000 3.12276 D9 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00221 D10 -0.98761 0.00000 0.00000 0.00000 0.00000 -0.98761 D11 1.10355 0.00000 0.00000 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0.00000 3.13293 D84 -0.00731 0.00000 0.00000 0.00000 0.00000 -0.00731 D85 -0.00032 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D86 -3.14020 0.00000 0.00000 -0.00001 -0.00001 -3.14021 D87 3.13992 -0.00000 0.00000 0.00000 0.00000 3.13992 D88 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D89 -3.09178 -0.00000 0.00000 -0.00008 -0.00008 -3.09186 D90 0.05035 -0.00000 0.00000 -0.00008 -0.00008 0.05026 D91 0.05122 -0.00000 0.00000 -0.00009 -0.00009 0.05114 D92 -3.08984 -0.00000 0.00000 -0.00009 -0.00009 -3.08993 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 -0.00000 0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13918 0.00000 0.00000 -0.00000 -0.00000 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0.00000 3.13964 D120 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 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=-9.101916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764127 -1.779948 2.571976 2 9 0 -3.577650 -1.138837 1.743269 3 9 0 -7.049567 -1.127786 -1.420207 4 8 0 -0.882455 0.273937 -1.280056 5 7 0 -2.121940 2.064583 0.711965 6 7 0 1.551455 -1.020814 0.240446 7 7 0 -1.799100 2.770814 -0.407992 8 7 0 -3.447317 3.818479 0.734132 9 7 0 8.667678 0.998163 -1.656501 10 6 0 -1.573598 -0.217635 -0.146264 11 6 0 -0.893230 -1.575706 0.259510 12 6 0 -1.442877 0.809683 1.014345 13 6 0 -3.058479 -0.466939 -0.481467 14 6 0 -0.817689 -2.546789 -0.933204 15 6 0 0.479782 -1.401766 0.870055 16 6 0 -3.987514 -0.910666 0.465079 17 6 0 -3.547713 -0.259634 -1.777327 18 6 0 2.665923 -0.992444 1.062463 19 6 0 -5.327038 -1.140323 0.184423 20 6 0 -4.884688 -0.476006 -2.111364 21 6 0 -3.104844 2.705806 1.373207 22 6 0 2.426153 -1.373418 2.361606 23 6 0 -5.752072 -0.912946 -1.118867 24 6 0 3.960957 -0.571666 0.497347 25 6 0 -2.625168 3.807586 -0.347998 26 6 0 5.140700 -0.578094 1.264627 27 6 0 4.032424 -0.149860 -0.842734 28 6 0 6.350623 -0.175998 0.717158 29 6 0 5.237618 0.254204 -1.401670 30 6 0 6.408265 0.244495 -0.624017 31 6 0 7.654139 0.659956 -1.193478 32 1 0 -1.532851 -2.017395 1.027956 33 1 0 -0.384385 1.023900 1.174709 34 1 0 -1.873936 0.421687 1.936115 35 1 0 -0.168617 -2.145175 -1.712330 36 1 0 -1.810701 -2.718048 -1.355603 37 1 0 -0.414625 -3.508491 -0.604805 38 1 0 -1.072460 1.231335 -1.347515 39 1 0 -2.850937 0.073473 -2.536650 40 1 0 -6.007283 -1.482479 0.954542 41 1 0 -5.250656 -0.312024 -3.118261 42 1 0 -3.526637 2.336832 2.297269 43 1 0 3.115648 -1.435956 3.190305 44 1 0 -2.626690 4.576455 -1.108141 45 1 0 5.120278 -0.902523 2.299108 46 1 0 3.127644 -0.142624 -1.438112 47 1 0 7.252145 -0.186526 1.319640 48 1 0 5.278756 0.577942 -2.435910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466409 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665600 4.289581 6.325957 0.000000 5 N 5.154556 3.666685 6.246510 2.951421 0.000000 6 N 2.575306 5.346039 8.760525 3.148369 4.820357 7 N 6.013300 4.803805 6.617482 2.799130 1.362825 8 N 7.242673 5.060664 6.487135 4.816559 2.198468 9 N 9.384244 12.886942 15.862133 9.584949 11.097871 10 C 3.910833 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397076 2.406566 3.868611 12 C 3.742094 2.980825 6.412160 2.421853 1.458539 13 C 5.065552 2.381268 4.152919 2.433459 2.951269 14 C 3.921285 4.094291 6.409918 2.842710 5.066795 15 C 1.766468 4.158652 7.874735 3.047400 4.336995 16 C 5.269987 1.361551 3.602446 3.753688 3.520430 17 C 6.310290 3.628842 3.625493 2.763255 3.692072 18 C 2.552571 6.282288 10.028595 4.436452 5.691389 19 C 6.573570 2.343152 2.354167 4.888675 4.563155 20 C 7.452721 4.123820 2.364153 4.155882 4.696654 21 C 6.043837 3.891243 6.169314 4.229989 1.347036 22 C 1.723906 6.040118 10.205475 5.188677 5.935177 23 C 7.538890 3.601522 1.349242 5.014762 5.039394 24 C 3.997969 7.661893 11.190082 5.228083 6.633062 25 C 7.157800 5.454148 6.714376 4.048760 2.101147 26 C 4.723135 8.749466 12.494523 6.593919 7.748233 27 C 4.999920 8.098069 11.140033 4.952463 6.722875 28 C 6.100979 10.027491 13.602916 7.517229 8.763821 29 C 6.319792 9.462567 12.364674 6.121314 7.868166 30 C 6.794780 10.355489 13.551026 7.320236 8.823943 31 C 8.222168 11.747903 14.813723 8.545756 10.058599 32 H 2.777856 2.337679 6.100743 3.316645 4.136354 33 H 3.336615 3.898415 7.469137 2.614649 2.077559 34 H 3.494409 2.318418 6.360261 3.368771 2.063773 35 H 4.399851 4.957357 6.961888 2.559010 5.235909 36 H 4.789118 3.901158 5.475293 3.133580 5.219701 37 H 3.803847 4.597112 7.096132 3.870606 5.975614 38 H 5.272882 4.631052 6.426239 0.978399 2.457065 39 H 6.527014 4.507274 4.507545 2.343957 3.879363 40 H 6.968254 2.577459 2.617556 5.860229 5.266534 41 H 8.408996 5.207403 2.604791 4.775304 5.487054 42 H 5.952646 3.519914 6.183385 4.903518 2.135528 43 H 2.455669 6.854373 11.166171 6.236400 6.769658 44 H 8.089794 6.457510 7.224790 4.645813 3.142779 45 H 4.452009 8.718873 12.727497 7.087121 7.985766 46 H 4.934354 7.488297 10.224797 4.034774 6.087095 47 H 6.797185 10.879836 14.592180 8.552320 9.659723 48 H 7.142860 9.942274 12.487142 6.276061 8.178602 6 7 8 9 10 6 N 0.000000 7 N 5.101288 0.000000 8 N 6.974970 2.262447 0.000000 9 N 7.636445 10.688990 12.666586 0.000000 10 C 3.249708 3.008352 4.536092 10.423181 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593837 2.448668 3.626176 10.459076 1.555469 13 C 4.698876 3.474835 4.471429 11.875604 1.542525 14 C 3.052687 5.432856 7.086013 10.151947 2.572087 15 C 1.300006 4.923122 6.533875 8.898583 2.579038 16 C 5.544617 4.370893 4.767496 12.972996 2.584768 17 C 5.536454 3.757173 4.790461 12.280571 2.561106 18 C 1.385119 6.021693 7.786173 6.883048 4.476035 19 C 6.879760 5.300406 5.331534 14.276351 3.879307 20 C 6.873992 4.792094 5.348409 13.639893 3.858975 21 C 6.070582 2.209494 1.328061 12.275481 3.633182 22 C 2.321367 6.534379 8.006380 7.792703 4.860377 23 C 7.429730 5.449901 5.579596 14.555775 4.346155 24 C 2.464433 6.720869 8.614636 5.408941 5.583088 25 C 6.411232 1.326983 1.359063 11.710397 4.165201 26 C 3.758673 7.885028 9.662572 4.843258 6.870396 27 C 2.843773 6.536514 8.612824 4.844146 5.649526 28 C 4.896221 8.738859 10.580915 3.518758 7.971230 29 C 4.232023 7.538974 9.627762 3.519051 6.941998 30 C 5.092828 8.590099 10.571207 2.595956 8.009491 31 C 6.490291 9.717841 11.701891 1.164489 9.328341 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966678 2.749195 4.169572 9.484527 2.168089 34 H 4.085267 3.319464 3.931728 11.151899 2.198917 35 H 2.834815 5.341042 7.231889 9.378902 2.853409 36 H 4.090485 5.570073 7.054905 11.121923 2.787613 37 H 3.281533 6.433131 8.042043 10.193342 3.518978 38 H 3.805093 1.944404 4.082464 9.747827 1.947731 39 H 5.318908 3.593493 5.007869 11.589141 2.725854 40 H 7.606417 6.136433 5.890854 15.110446 4.740165 41 H 7.619187 5.363086 5.929082 14.056078 4.728893 42 H 6.425833 3.239006 2.155218 12.888973 4.038628 43 H 3.364625 7.402662 8.758674 7.761540 5.882689 44 H 7.113720 2.106051 2.154513 11.860338 5.001751 45 H 4.121720 8.288522 9.906598 5.643004 7.159392 46 H 2.464375 5.815675 7.977410 5.660483 4.876081 47 H 5.861618 9.677583 11.439465 3.502090 8.946708 48 H 4.859185 7.682265 9.833341 3.502692 7.268437 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120332 1.398553 3.831434 4.512418 17 C 3.595419 3.656119 1.400564 3.660144 4.953162 18 C 3.694928 4.486894 5.952198 4.305140 2.232438 19 C 4.455767 4.424704 2.458295 4.854015 5.852999 20 C 4.770967 4.823807 2.447792 4.713458 6.206724 21 C 4.945999 2.546802 3.675360 6.175789 5.474929 22 C 3.934213 4.642245 6.243874 4.770229 2.452324 23 C 5.093872 5.107564 2.803684 5.201159 6.559783 24 C 4.962639 5.601503 7.088126 5.364983 3.598132 25 C 5.687575 3.498745 4.298504 6.632310 6.185605 26 C 6.197886 6.732908 8.383778 6.648956 4.749556 27 C 5.245002 5.860750 7.107177 5.410827 4.137896 28 C 7.392024 7.861204 9.489602 7.728457 5.999389 29 C 6.610249 7.125637 8.378070 6.688182 5.526299 30 C 7.576646 8.040155 9.494509 7.752501 6.331614 31 C 8.953595 9.362297 10.795232 9.062165 7.744693 32 H 1.093029 2.828542 2.647605 2.153569 2.110597 33 H 2.802582 1.091793 3.480847 4.169037 2.592962 34 H 2.786102 1.089042 2.835048 4.261513 3.162507 35 H 2.176583 4.217782 3.561292 1.090700 2.764379 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239465 2.427629 2.752898 3.809303 3.776280 39 H 3.790900 3.890270 2.135157 3.683872 4.987550 40 H 5.161908 5.107972 3.433495 5.623897 6.488116 41 H 5.656271 5.730256 3.432539 5.424007 7.066266 42 H 5.137631 2.884464 3.975132 6.451675 5.662636 43 H 4.967915 5.527915 7.248499 5.805894 3.511769 44 H 6.536394 4.482737 5.100489 7.351442 7.021578 45 H 6.385562 6.903424 8.649474 6.957794 4.881152 46 H 4.593808 5.273622 6.268051 4.647644 3.731520 47 H 8.330716 8.757229 10.470510 8.704503 6.895204 48 H 7.070849 7.558990 8.626768 7.013467 6.154576 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680703 6.871004 0.000000 19 C 1.387744 2.791070 8.042404 0.000000 20 C 2.762591 1.394954 8.206803 2.430562 0.000000 21 C 3.831797 4.349234 6.861149 4.598267 5.043214 22 C 6.704184 7.352440 1.374919 8.056453 8.617494 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955763 7.851856 1.474287 9.310647 9.222795 25 C 4.977850 4.408669 7.281850 5.662631 5.154033 26 C 9.169197 9.211049 2.517355 10.538334 10.579042 27 C 8.161410 7.638324 2.491395 9.467608 9.012806 28 C 10.367274 10.208159 3.789833 11.729514 11.589769 29 C 9.483921 8.808360 3.773553 10.773689 10.173394 30 C 10.516309 10.035227 4.287115 11.844350 11.413242 31 C 11.863632 11.254689 5.718566 13.177654 12.623593 32 H 2.750828 3.875436 4.322201 3.984553 4.844174 33 H 4.150743 4.513161 3.658227 5.485832 5.770678 34 H 2.899365 4.129816 4.834600 4.175190 5.123725 35 H 4.566082 3.870114 4.130725 5.587191 5.018633 36 H 3.364526 3.039550 5.372608 4.150365 3.879088 37 H 4.545204 4.663273 4.312778 5.510254 5.607775 38 H 4.046135 2.921405 4.972796 5.106176 4.246358 39 H 3.357189 1.083065 6.672746 3.874096 2.149171 40 H 2.155460 3.874008 8.687709 1.082999 3.416575 41 H 3.846327 2.168147 8.978511 3.405824 1.083819 42 H 3.757070 4.831606 7.138391 4.449289 5.403000 43 H 7.626119 8.394134 2.219609 8.966698 9.645443 44 H 5.868165 4.968285 7.983478 6.453228 5.624266 45 H 9.290619 9.600245 2.749769 10.661841 10.942281 46 H 7.405235 6.684994 2.681093 8.666583 8.047476 47 H 11.295335 11.235368 4.663590 12.666266 12.615796 48 H 9.823211 8.890547 4.640219 11.058999 10.223098 21 22 23 24 25 21 C 0.000000 22 C 6.943265 0.000000 23 C 5.129680 8.899949 0.000000 24 C 7.838016 2.544384 9.852490 0.000000 25 C 2.099180 7.726617 5.714473 7.954213 0.000000 26 C 8.876079 3.033919 11.155521 1.407321 9.063302 27 C 8.000364 3.787479 9.818091 1.406715 7.760778 28 C 9.906617 4.420349 12.263332 2.432154 9.877668 29 C 9.127265 4.971493 11.055113 2.432734 8.692534 30 C 10.027273 5.233431 12.225316 2.812986 9.714665 31 C 11.248515 6.641165 13.498373 4.244452 10.783624 32 H 4.989889 4.226942 4.861120 5.705576 6.084145 33 H 3.204545 3.880075 6.150117 4.678316 3.884411 34 H 2.655033 4.679125 5.114107 6.091205 4.152810 35 H 6.455539 4.891360 5.748526 4.940849 6.582660 36 H 6.208011 5.794532 4.341526 6.430584 6.653009 37 H 7.054594 4.629055 5.957302 5.383809 7.647054 38 H 3.702294 5.725610 5.152571 5.655937 3.169701 39 H 4.720236 7.343983 3.376347 7.484867 4.334140 40 H 5.112842 8.550705 2.165300 10.020200 6.412496 41 H 5.821090 9.491517 2.147115 9.899184 5.615936 42 H 1.080713 7.014685 5.213790 8.231837 3.158037 43 H 7.690940 1.079840 9.873143 2.951874 8.542323 44 H 3.144050 8.542328 6.316776 8.513392 1.081193 45 H 9.029394 2.735682 11.396958 2.167910 9.443740 46 H 7.406819 4.055219 8.918782 2.150463 7.063097 47 H 10.753403 5.077855 13.250799 3.414150 10.784028 48 H 9.451028 5.912810 11.208770 3.414996 8.789880 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431725 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831096 6.161124 8.101636 7.543374 8.420598 33 H 5.753349 4.995597 6.856343 6.231940 7.069864 34 H 7.117273 6.552386 8.335854 7.857676 8.670671 35 H 6.285449 4.731409 7.230531 5.922914 7.081690 36 H 7.730911 6.403181 8.795770 7.649523 8.767170 37 H 6.553140 5.577926 7.656480 6.836719 7.786983 38 H 6.978587 5.312471 7.832345 6.385515 7.580142 39 H 8.873584 7.092241 9.763104 8.169796 9.456227 40 H 11.188904 10.285999 12.429042 11.619621 12.634085 41 H 11.280992 9.559283 12.219600 10.642894 11.935720 42 H 9.202492 8.554686 10.313648 9.738155 10.564755 43 H 2.923183 4.331273 4.262512 5.333445 5.311712 44 H 9.619342 8.170208 10.320353 8.978606 10.031484 45 H 1.084353 3.408973 2.131702 3.879117 3.393997 46 H 3.398062 1.083123 3.877357 2.147276 3.402218 47 H 2.148151 3.878635 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.388005 3.254227 0.000000 34 H 10.031717 2.624922 1.777966 0.000000 35 H 8.326673 3.063760 4.292388 4.775777 0.000000 36 H 10.050890 2.499894 4.736986 4.549433 1.775352 37 H 9.100958 2.477842 4.869307 4.902260 1.773629 38 H 8.746641 4.050811 2.622611 3.475646 3.514377 39 H 10.606823 4.337683 4.556465 4.591449 3.577253 40 H 13.994229 4.506891 6.160145 4.655522 6.453014 41 H 13.083702 5.824215 6.625321 6.122686 5.582491 42 H 11.832454 4.954355 3.585761 2.555315 6.887784 43 H 6.648932 5.159686 4.729032 5.469897 5.943502 44 H 11.001895 7.016998 4.781211 5.205404 7.182443 45 H 4.589112 6.864611 5.939418 7.127715 6.753387 46 H 4.603601 5.596112 4.530116 6.059674 3.866620 47 H 2.682143 8.978492 7.733222 9.167079 8.252083 48 H 2.681941 8.070448 6.731019 8.384511 6.132929 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017797 4.842552 0.000000 39 H 3.204614 4.743217 2.432625 0.000000 40 H 4.947191 6.149317 6.084137 4.957008 0.000000 41 H 4.552934 6.318390 4.793206 2.499106 4.304669 42 H 6.468364 7.230107 4.530955 5.380161 4.748016 43 H 6.824804 5.582212 6.726551 8.406933 9.393011 44 H 7.344172 8.397198 3.696317 4.729458 7.238353 45 H 8.043103 6.771922 7.496747 9.374294 11.223493 46 H 5.570176 4.956927 4.420050 6.082508 9.537656 47 H 9.782674 8.574282 8.855682 10.817155 13.327611 48 H 7.892465 7.243374 6.476842 8.145953 11.963075 41 42 43 44 45 41 H 0.000000 42 H 6.270299 0.000000 43 H 10.538323 7.690994 0.000000 44 H 5.901102 4.174042 9.359496 0.000000 45 H 11.715496 9.233773 2.257725 10.081868 0.000000 46 H 8.546783 8.023728 4.805735 7.449224 4.302889 47 H 13.267658 11.113291 4.708617 11.232609 2.452930 48 H 10.588964 10.150450 6.355243 8.958078 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478326 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690369 0.0620772 0.0589373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2512609052 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3404 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1651 1449. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 4 cycles NFock= 4 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 -0.000003441 -0.000002477 2 9 0.000000434 -0.000002812 -0.000000907 3 9 -0.000000138 0.000000808 -0.000000198 4 8 -0.000000211 0.000001544 0.000000530 5 7 -0.000000431 -0.000001215 0.000003151 6 7 0.000000332 -0.000000197 -0.000001464 7 7 -0.000000253 0.000000330 0.000003891 8 7 -0.000000392 -0.000001616 0.000005765 9 7 -0.000000378 0.000003472 -0.000000011 10 6 0.000000035 -0.000000059 0.000000172 11 6 0.000000232 -0.000000465 -0.000001829 12 6 0.000000077 -0.000001557 0.000001417 13 6 -0.000000143 0.000000169 -0.000000127 14 6 0.000000208 0.000000989 -0.000003193 15 6 0.000000262 -0.000000925 -0.000001592 16 6 0.000000229 -0.000001264 -0.000000253 17 6 -0.000000222 0.000001813 0.000000417 18 6 0.000000328 -0.000001060 -0.000001636 19 6 0.000000295 -0.000001040 -0.000000385 20 6 -0.000000306 0.000002041 0.000000301 21 6 -0.000000178 -0.000002210 0.000004342 22 6 0.000000638 -0.000002629 -0.000002093 23 6 -0.000000063 0.000000630 -0.000000229 24 6 0.000000263 -0.000000101 -0.000001270 25 6 -0.000000729 -0.000000060 0.000005727 26 6 0.000000182 -0.000000944 -0.000001542 27 6 -0.000000164 0.000001688 -0.000000746 28 6 0.000000035 -0.000000122 -0.000001007 29 6 -0.000000384 0.000002612 -0.000000377 30 6 -0.000000103 0.000001789 -0.000000709 31 6 -0.000000344 0.000002673 -0.000000289 32 1 0.000000474 -0.000001600 -0.000002285 33 1 0.000000014 -0.000001609 0.000001560 34 1 0.000000214 -0.000002874 0.000000967 35 1 0.000000016 0.000002244 -0.000002651 36 1 0.000000174 0.000001509 -0.000003155 37 1 0.000000385 0.000000726 -0.000004431 38 1 -0.000000424 0.000001644 0.000001944 39 1 -0.000000428 0.000002896 0.000000739 40 1 0.000000345 -0.000002174 -0.000000833 41 1 -0.000000512 0.000003324 0.000000567 42 1 0.000000007 -0.000003547 0.000003773 43 1 0.000000779 -0.000003752 -0.000002333 44 1 -0.000000853 0.000001032 0.000006593 45 1 0.000000468 -0.000002322 -0.000001935 46 1 -0.000000192 0.000002359 -0.000000566 47 1 0.000000281 -0.000000697 -0.000001312 48 1 -0.000000503 0.000003999 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006593 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000051 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 36 DE= 7.41D-11 DEPred=-9.10D-12 R=-8.14D+00 Trust test=-8.14D+00 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00052 0.00238 0.00291 0.00327 0.00525 Eigenvalues --- 0.00710 0.00962 0.01393 0.01422 0.01473 Eigenvalues --- 0.01727 0.01744 0.01883 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02117 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02259 0.02400 Eigenvalues --- 0.02445 0.02553 0.02916 0.03771 0.04220 Eigenvalues --- 0.04789 0.04897 0.05312 0.05504 0.05596 Eigenvalues --- 0.05619 0.05766 0.05849 0.06323 0.07086 Eigenvalues --- 0.07952 0.08281 0.08332 0.09407 0.12686 Eigenvalues --- 0.14146 0.15065 0.15655 0.15986 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16021 Eigenvalues --- 0.16029 0.16062 0.16139 0.16307 0.17056 Eigenvalues --- 0.17896 0.18888 0.19544 0.19976 0.21976 Eigenvalues --- 0.22429 0.22750 0.23004 0.23906 0.23992 Eigenvalues --- 0.24125 0.24337 0.24821 0.24946 0.24995 Eigenvalues --- 0.25096 0.25575 0.25780 0.26067 0.26275 Eigenvalues --- 0.27115 0.27822 0.28448 0.28820 0.30385 Eigenvalues --- 0.31206 0.31757 0.33385 0.34241 0.34427 Eigenvalues --- 0.34535 0.34665 0.34693 0.34824 0.35102 Eigenvalues --- 0.35334 0.35435 0.35459 0.35537 0.35600 Eigenvalues --- 0.35638 0.35658 0.35741 0.35909 0.36105 Eigenvalues --- 0.36334 0.40671 0.41114 0.41272 0.41474 Eigenvalues --- 0.42004 0.42498 0.43936 0.44272 0.45113 Eigenvalues --- 0.45673 0.46141 0.46279 0.46907 0.47114 Eigenvalues --- 0.47167 0.48068 0.48665 0.49392 0.50496 Eigenvalues --- 0.51239 0.53133 0.53704 0.54731 0.59306 Eigenvalues --- 0.63158 0.63273 1.25475 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.48329247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32950 0.67050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003649 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 -0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 -0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 -0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 0.00000 0.00000 -0.00000 0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 0.00000 -0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 0.00000 -0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 -0.00000 -0.00000 0.00000 0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 -0.00000 0.00000 2.63608 R31 2.04670 -0.00000 -0.00000 0.00000 -0.00000 2.04670 R32 2.59822 -0.00000 -0.00000 0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62592 0.00000 0.00000 0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62211 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62405 -0.00000 -0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 0.00000 0.00000 -0.00000 0.00000 2.70508 A1 1.55793 0.00000 0.00000 0.00000 0.00000 1.55793 A2 1.87564 -0.00000 -0.00000 -0.00000 -0.00000 1.87564 A3 2.10127 -0.00000 -0.00000 0.00000 -0.00000 2.10127 A4 1.90665 0.00000 0.00000 -0.00000 0.00000 1.90665 A5 2.27512 -0.00000 -0.00000 0.00000 -0.00000 2.27512 A6 1.96261 0.00000 -0.00000 0.00000 -0.00000 1.96261 A7 1.79287 -0.00000 -0.00000 -0.00000 -0.00000 1.79287 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87059 0.00000 0.00000 -0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93049 0.00000 0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 0.00000 -0.00000 0.00000 -0.00000 1.91936 A13 1.91033 -0.00000 -0.00000 0.00000 -0.00000 1.91033 A14 1.92814 -0.00000 -0.00000 0.00000 -0.00000 1.92814 A15 1.94555 -0.00000 0.00000 -0.00000 0.00000 1.94555 A16 1.97973 0.00000 0.00000 0.00000 0.00000 1.97973 A17 1.85175 -0.00000 -0.00000 0.00000 0.00000 1.85175 A18 1.91836 -0.00000 -0.00000 -0.00000 -0.00000 1.91836 A19 1.89485 0.00000 -0.00000 0.00000 -0.00000 1.89485 A20 1.86906 -0.00000 -0.00000 0.00000 -0.00000 1.86906 A21 1.95458 -0.00000 -0.00000 0.00000 0.00000 1.95458 A22 1.88916 -0.00000 0.00000 0.00000 0.00000 1.88916 A23 1.87310 0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A25 1.94226 -0.00000 -0.00000 -0.00000 -0.00000 1.94226 A26 1.90639 0.00000 0.00000 0.00000 0.00000 1.90639 A27 2.14559 -0.00000 -0.00000 0.00000 -0.00000 2.14559 A28 2.10994 0.00000 0.00000 -0.00000 0.00000 2.10994 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A31 1.93231 -0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91789 A33 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A36 1.97867 -0.00000 0.00000 -0.00000 0.00000 1.97867 A37 2.10640 -0.00000 0.00000 -0.00000 0.00000 2.10640 A38 2.19749 0.00000 -0.00000 0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 -0.00000 0.00000 0.00000 2.08125 A40 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A41 2.16136 -0.00000 -0.00000 -0.00000 -0.00000 2.16136 A42 2.13340 -0.00000 -0.00000 0.00000 0.00000 2.13340 A43 2.05949 -0.00000 -0.00000 -0.00000 -0.00000 2.05949 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 1.99848 0.00000 0.00000 -0.00000 0.00000 1.99848 A46 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A47 2.20739 -0.00000 -0.00000 0.00000 -0.00000 2.20739 A48 2.04637 -0.00000 -0.00000 0.00000 0.00000 2.04637 A49 2.11152 0.00000 0.00000 -0.00000 0.00000 2.11152 A50 2.12529 -0.00000 -0.00000 -0.00000 -0.00000 2.12529 A51 2.06726 -0.00000 -0.00000 -0.00000 -0.00000 2.06726 A52 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A53 2.09519 -0.00000 -0.00000 -0.00000 -0.00000 2.09519 A54 1.92919 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-2.021240D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779948 2.571982 2 9 0 -3.577650 -1.138822 1.743276 3 9 0 -7.049568 -1.127794 -1.420198 4 8 0 -0.882455 0.273926 -1.280062 5 7 0 -2.121938 2.064587 0.711948 6 7 0 1.551454 -1.020814 0.240452 7 7 0 -1.799099 2.770810 -0.408016 8 7 0 -3.447309 3.818486 0.734107 9 7 0 8.667671 0.998183 -1.656494 10 6 0 -1.573597 -0.217638 -0.146266 11 6 0 -0.893230 -1.575707 0.259518 12 6 0 -1.442875 0.809688 1.014336 13 6 0 -3.058479 -0.466943 -0.481466 14 6 0 -0.817690 -2.546798 -0.933190 15 6 0 0.479781 -1.401764 0.870062 16 6 0 -3.987514 -0.910661 0.465085 17 6 0 -3.547714 -0.259649 -1.777328 18 6 0 2.665923 -0.992446 1.062468 19 6 0 -5.327038 -1.140319 0.184431 20 6 0 -4.884689 -0.476022 -2.111362 21 6 0 -3.104837 2.705817 1.373189 22 6 0 2.426155 -1.373419 2.361611 23 6 0 -5.752073 -0.912953 -1.118861 24 6 0 3.960956 -0.571666 0.497351 25 6 0 -2.625163 3.807584 -0.348026 26 6 0 5.140711 -0.578159 1.264610 27 6 0 4.032409 -0.149792 -0.842710 28 6 0 6.350634 -0.176058 0.717142 29 6 0 5.237602 0.254277 -1.401645 30 6 0 6.408261 0.244505 -0.624012 31 6 0 7.654133 0.659971 -1.193472 32 1 0 -1.532852 -2.017390 1.027966 33 1 0 -0.384382 1.023906 1.174698 34 1 0 -1.873935 0.421698 1.936108 35 1 0 -0.168616 -2.145190 -1.712318 36 1 0 -1.810701 -2.718058 -1.355590 37 1 0 -0.414628 -3.508498 -0.604784 38 1 0 -1.072460 1.231323 -1.347528 39 1 0 -2.850937 0.073452 -2.536653 40 1 0 -6.007283 -1.482468 0.954553 41 1 0 -5.250658 -0.312048 -3.118260 42 1 0 -3.526628 2.336851 2.297254 43 1 0 3.115650 -1.435952 3.190309 44 1 0 -2.626687 4.576447 -1.108174 45 1 0 5.120301 -0.902648 2.299073 46 1 0 3.127618 -0.142507 -1.438072 47 1 0 7.252166 -0.186637 1.319607 48 1 0 5.278729 0.578069 -2.435869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466411 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665606 4.289581 6.325958 0.000000 5 N 5.154566 3.666683 6.246510 2.951422 0.000000 6 N 2.575306 5.346037 8.760525 3.148369 4.820354 7 N 6.013311 4.803803 6.617481 2.799130 1.362825 8 N 7.242683 5.060664 6.487140 4.816561 2.198468 9 N 9.384243 12.886936 15.862132 9.584944 11.097855 10 C 3.910838 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742104 2.980823 6.412160 2.421853 1.458539 13 C 5.065556 2.381268 4.152919 2.433459 2.951269 14 C 3.921280 4.094294 6.409919 2.842709 5.066795 15 C 1.766468 4.158652 7.874735 3.047401 4.336995 16 C 5.269989 1.361551 3.602446 3.753688 3.520429 17 C 6.310292 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282287 10.028595 4.436455 5.691390 19 C 6.573571 2.343152 2.354167 4.888676 4.563154 20 C 7.452722 4.123820 2.364153 4.155882 4.696655 21 C 6.043847 3.891242 6.169318 4.229990 1.347036 22 C 1.723907 6.040119 10.205476 5.188682 5.935184 23 C 7.538891 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661891 11.190081 5.228083 6.633059 25 C 7.157811 5.454146 6.714378 4.048761 2.101147 26 C 4.723135 8.749473 12.494527 6.593932 7.748265 27 C 4.999919 8.098055 11.140027 4.952444 6.722828 28 C 6.100979 10.027496 13.602920 7.517239 8.763845 29 C 6.319791 9.462553 12.364668 6.121296 7.868120 30 C 6.794779 10.355484 13.551025 7.320233 8.823932 31 C 8.222167 11.747898 14.813722 8.545752 10.058585 32 H 2.777856 2.337680 6.100741 3.316645 4.136354 33 H 3.336626 3.898413 7.469137 2.614650 2.077559 34 H 3.494418 2.318416 6.360259 3.368771 2.063773 35 H 4.399846 4.957360 6.961891 2.559010 5.235910 36 H 4.789114 3.901162 5.475294 3.133578 5.219700 37 H 3.803840 4.597114 7.096131 3.870606 5.975614 38 H 5.272890 4.631051 6.426239 0.978399 2.457066 39 H 6.527017 4.507274 4.507546 2.343957 3.879364 40 H 6.968255 2.577459 2.617555 5.860229 5.266532 41 H 8.408997 5.207403 2.604791 4.775304 5.487055 42 H 5.952655 3.519915 6.183391 4.903520 2.135528 43 H 2.455670 6.854374 11.166172 6.236405 6.769665 44 H 8.089805 6.457507 7.224791 4.645813 3.142778 45 H 4.452008 8.718889 12.727505 7.087144 7.985829 46 H 4.934353 7.488273 10.224785 4.034733 6.087010 47 H 6.797185 10.879846 14.592187 8.552337 9.659766 48 H 7.142859 9.942254 12.487132 6.276032 8.178530 6 7 8 9 10 6 N 0.000000 7 N 5.101286 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636445 10.688974 12.666563 0.000000 10 C 3.249706 3.008352 4.536094 10.423176 0.000000 11 C 2.506941 4.489811 5.987142 10.084981 1.572232 12 C 3.593834 2.448668 3.626175 10.459064 1.555469 13 C 4.698875 3.474834 4.471432 11.875600 1.542526 14 C 3.052689 5.432856 7.086015 10.151952 2.572087 15 C 1.300006 4.923123 6.533876 8.898583 2.579039 16 C 5.544616 4.370892 4.767497 12.972991 2.584768 17 C 5.536454 3.757173 4.790466 12.280569 2.561106 18 C 1.385119 6.021697 7.786173 6.883047 4.476036 19 C 6.879759 5.300404 5.331536 14.276347 3.879307 20 C 6.873992 4.792094 5.348416 13.639892 3.858975 21 C 6.070578 2.209495 1.328061 12.275461 3.633184 22 C 2.321367 6.534388 8.006386 7.792701 4.860380 23 C 7.429729 5.449900 5.579600 14.555772 4.346155 24 C 2.464433 6.720868 8.614632 5.408941 5.583087 25 C 6.411229 1.326983 1.359063 11.710377 4.165202 26 C 3.758671 7.885064 9.662609 4.843258 6.870407 27 C 2.843775 6.536463 8.612767 4.844146 5.649508 28 C 4.896220 8.738887 10.580942 3.518758 7.971238 29 C 4.232024 7.538924 9.627704 3.519051 6.941982 30 C 5.092828 8.590089 10.571191 2.595956 8.009487 31 C 6.490290 9.717828 11.701871 1.164489 9.328336 32 H 3.335609 5.005975 6.148898 10.970446 2.149323 33 H 2.966674 2.749196 4.169570 9.484513 2.168089 34 H 4.085263 3.319464 3.931727 11.151887 2.198917 35 H 2.834815 5.341042 7.231891 9.378906 2.853410 36 H 4.090486 5.570072 7.054908 11.121928 2.787612 37 H 3.281536 6.433131 8.042044 10.193352 3.518978 38 H 3.805092 1.944404 4.082465 9.747818 1.947731 39 H 5.318908 3.593494 5.007875 11.589139 2.725854 40 H 7.606416 6.136430 5.890855 15.110442 4.740165 41 H 7.619188 5.363086 5.929090 14.056078 4.728893 42 H 6.425828 3.239006 2.155218 12.888952 4.038630 43 H 3.364625 7.402671 8.758680 7.761537 5.882692 44 H 7.113718 2.106051 2.154512 11.860318 5.001751 45 H 4.121717 8.288589 9.906672 5.643005 7.159413 46 H 2.464378 5.815580 7.977311 5.660483 4.876047 47 H 5.861616 9.677632 11.439519 3.502090 8.946723 48 H 4.859187 7.682183 9.833249 3.502692 7.268411 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512418 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486895 5.952198 4.305139 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852999 20 C 4.770966 4.823807 2.447792 4.713458 6.206724 21 C 4.946000 2.546801 3.675363 6.175790 5.474929 22 C 3.934213 4.642251 6.243876 4.770226 2.452324 23 C 5.093871 5.107563 2.803684 5.201159 6.559783 24 C 4.962639 5.601500 7.088125 5.364984 3.598132 25 C 5.687576 3.498745 4.298505 6.632311 6.185606 26 C 6.197884 6.732932 8.383786 6.648941 4.749554 27 C 5.245003 5.860713 7.107163 5.410849 4.137896 28 C 7.392023 7.861221 9.489609 7.728445 5.999388 29 C 6.610250 7.125603 8.378057 6.688201 5.526299 30 C 7.576646 8.040146 9.494506 7.752505 6.331614 31 C 8.953595 9.362286 10.795228 9.062169 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162506 35 H 2.176583 4.217781 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239465 2.427629 2.752897 3.809302 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161909 5.107971 3.433495 5.623899 6.488116 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137632 2.884464 3.975136 6.451678 5.662635 43 H 4.967916 5.527921 7.248502 5.805892 3.511769 44 H 6.536394 4.482737 5.100489 7.351443 7.021579 45 H 6.385558 6.903472 8.649490 6.957764 4.881149 46 H 4.593811 5.273556 6.268026 4.647686 3.731522 47 H 8.330713 8.757260 10.470522 8.704483 6.895203 48 H 7.070851 7.558936 8.626748 7.013499 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762592 1.394954 8.206804 2.430562 0.000000 21 C 3.831799 4.349239 6.861149 4.598270 5.043219 22 C 6.704185 7.352442 1.374919 8.056454 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851856 1.474287 9.310646 9.222796 25 C 4.977849 4.408672 7.281852 5.662631 5.154036 26 C 9.169204 9.211057 2.517354 10.538339 10.579049 27 C 8.161398 7.638314 2.491395 9.467598 9.012798 28 C 10.367279 10.208166 3.789832 11.729519 11.589775 29 C 9.483909 8.808350 3.773553 10.773679 10.173387 30 C 10.516305 10.035225 4.287114 11.844347 11.413241 31 C 11.863628 11.254687 5.718565 13.177651 12.623592 32 H 2.750827 3.875435 4.322200 3.984552 4.844172 33 H 4.150742 4.513162 3.658228 5.485832 5.770678 34 H 2.899363 4.129815 4.834600 4.175188 5.123724 35 H 4.566084 3.870115 4.130723 5.587194 5.018635 36 H 3.364529 3.039548 5.372607 4.150367 3.879087 37 H 4.545205 4.663272 4.312777 5.510254 5.607774 38 H 4.046135 2.921405 4.972799 5.106175 4.246358 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757073 4.831612 7.138390 4.449294 5.403007 43 H 7.626121 8.394136 2.219608 8.966699 9.645445 44 H 5.868165 4.968288 7.983481 6.453228 5.624269 45 H 9.290633 9.600259 2.749768 10.661852 10.942292 46 H 7.405213 6.684974 2.681093 8.666566 8.047460 47 H 11.295346 11.235379 4.663590 12.666275 12.615805 48 H 9.823192 8.890531 4.640219 11.058984 10.223085 21 22 23 24 25 21 C 0.000000 22 C 6.943271 0.000000 23 C 5.129684 8.899950 0.000000 24 C 7.838011 2.544384 9.852489 0.000000 25 C 2.099180 7.726625 5.714474 7.954210 0.000000 26 C 8.876112 3.033920 11.155527 1.407321 9.063341 27 C 8.000312 3.787478 9.818083 1.406715 7.760722 28 C 9.906640 4.420349 12.263337 2.432154 9.877698 29 C 9.127214 4.971492 11.055105 2.432734 8.692478 30 C 10.027258 5.233430 12.225314 2.812986 9.714652 31 C 11.248497 6.641164 13.498371 4.244452 10.783607 32 H 4.989890 4.226943 4.861118 5.705576 6.084145 33 H 3.204543 3.880083 6.150117 4.678313 3.884411 34 H 2.655032 4.679131 5.114106 6.091202 4.152810 35 H 6.455541 4.891356 5.748529 4.940848 6.582662 36 H 6.208014 5.794530 4.341527 6.430584 6.653009 37 H 7.054595 4.629051 5.957302 5.383811 7.647054 38 H 3.702295 5.725617 5.152571 5.655937 3.169702 39 H 4.720241 7.343985 3.376347 7.484868 4.334144 40 H 5.112844 8.550706 2.165300 10.020198 6.412495 41 H 5.821097 9.491519 2.147115 9.899185 5.615940 42 H 1.080713 7.014689 5.213796 8.231831 3.158037 43 H 7.690945 1.079840 9.873145 2.951873 8.542331 44 H 3.144050 8.542337 6.316777 8.513390 1.081193 45 H 9.029461 2.735683 11.396968 2.167909 9.443814 46 H 7.406729 4.055218 8.918767 2.150463 7.062996 47 H 10.753450 5.077855 13.250807 3.414150 10.784083 48 H 9.450948 5.912808 11.208757 3.414996 8.789788 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431466 32 H 6.831094 6.161127 8.101633 7.543376 8.420598 33 H 5.753378 4.995553 6.856363 6.231900 7.069853 34 H 7.117295 6.552352 8.335869 7.857644 8.670662 35 H 6.285431 4.731431 7.230517 5.922934 7.081692 36 H 7.730896 6.403200 8.795758 7.649540 8.767173 37 H 6.553115 5.577961 7.656462 6.836751 7.786990 38 H 6.978609 5.312438 7.832362 6.385485 7.580136 39 H 8.873593 7.092230 9.763111 8.169786 9.456226 40 H 11.188909 10.285990 12.429045 11.619612 12.634082 41 H 11.280998 9.559277 12.219606 10.642888 11.935720 42 H 9.202522 8.554637 10.313669 9.738105 10.564740 43 H 2.923183 4.331270 4.262512 5.333442 5.311710 44 H 9.619384 8.170150 10.320386 8.978547 10.031471 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387992 3.254227 0.000000 34 H 10.031706 2.624921 1.777966 0.000000 35 H 8.326677 3.063760 4.292387 4.775776 0.000000 36 H 10.050893 2.499894 4.736986 4.549433 1.775352 37 H 9.100967 2.477841 4.869307 4.902259 1.773629 38 H 8.746634 4.050811 2.622612 3.475646 3.514377 39 H 10.606821 4.337681 4.556466 4.591449 3.577254 40 H 13.994226 4.506890 6.160145 4.655520 6.453017 41 H 13.083702 5.824213 6.625322 6.122685 5.582493 42 H 11.832435 4.954357 3.585759 2.555315 6.887787 43 H 6.648929 5.159687 4.729039 5.469903 5.943499 44 H 11.001878 7.016998 4.781212 5.205404 7.182444 45 H 4.589112 6.864606 5.939475 7.127760 6.753355 46 H 4.603601 5.596116 4.530037 6.059616 3.866667 47 H 2.682143 8.978489 7.733259 9.167108 8.252061 48 H 2.681941 8.070452 6.730958 8.384463 6.132963 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842552 0.000000 39 H 3.204610 4.743214 2.432626 0.000000 40 H 4.947195 6.149318 6.084137 4.957008 0.000000 41 H 4.552932 6.318389 4.793206 2.499107 4.304669 42 H 6.468368 7.230109 4.530957 5.380167 4.748020 43 H 6.824802 5.582208 6.726558 8.406935 9.393012 44 H 7.344171 8.397198 3.696318 4.729462 7.238351 45 H 8.043075 6.771874 7.496786 9.374308 11.223504 46 H 5.570212 4.956993 4.419984 6.082486 9.537640 47 H 9.782655 8.574251 8.855711 10.817166 13.327619 48 H 7.892495 7.243426 6.476791 8.145935 11.963061 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.690998 0.000000 44 H 5.901106 4.174042 9.359505 0.000000 45 H 11.715506 9.233836 2.257729 10.081945 0.000000 46 H 8.546770 8.023645 4.805732 7.449120 4.302888 47 H 13.267667 11.113334 4.708617 11.232668 2.452931 48 H 10.588954 10.150373 6.355240 8.957979 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620773 0.0589373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2513018125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 3.95D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.92D-15 for 3315 2886. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000003312 -0.000002345 2 9 0.000000482 -0.000002854 -0.000000730 3 9 -0.000000059 0.000000821 -0.000000189 4 8 -0.000000273 0.000001563 0.000000651 5 7 -0.000000217 -0.000001241 0.000003196 6 7 0.000000158 -0.000000108 -0.000001509 7 7 -0.000000447 0.000000250 0.000004070 8 7 -0.000000470 -0.000001518 0.000005781 9 7 -0.000000475 0.000003434 0.000000019 10 6 -0.000000015 -0.000000050 0.000000063 11 6 0.000000286 -0.000000522 -0.000001830 12 6 0.000000030 -0.000001594 0.000001419 13 6 0.000000026 0.000000168 0.000000064 14 6 0.000000200 0.000001114 -0.000003094 15 6 0.000000371 -0.000001065 -0.000001796 16 6 0.000000167 -0.000001202 -0.000000515 17 6 -0.000000276 0.000001809 0.000000370 18 6 0.000000262 -0.000001042 -0.000001649 19 6 0.000000169 -0.000001048 -0.000000523 20 6 -0.000000307 0.000002045 0.000000321 21 6 -0.000000209 -0.000002270 0.000004221 22 6 0.000000583 -0.000002774 -0.000002055 23 6 -0.000000068 0.000000602 -0.000000104 24 6 0.000000139 -0.000000087 -0.000001283 25 6 -0.000000626 0.000000026 0.000005583 26 6 0.000000332 -0.000000926 -0.000001457 27 6 -0.000000140 0.000001688 -0.000000779 28 6 0.000000162 0.000000013 -0.000001237 29 6 -0.000000222 0.000002609 -0.000000406 30 6 -0.000000182 0.000001735 -0.000000581 31 6 -0.000000266 0.000002701 -0.000000295 32 1 0.000000449 -0.000001605 -0.000002283 33 1 0.000000033 -0.000001629 0.000001536 34 1 0.000000247 -0.000002851 0.000001001 35 1 0.000000015 0.000002213 -0.000002677 36 1 0.000000165 0.000001504 -0.000003168 37 1 0.000000407 0.000000713 -0.000004442 38 1 -0.000000413 0.000001601 0.000001927 39 1 -0.000000447 0.000002911 0.000000690 40 1 0.000000372 -0.000002165 -0.000000839 41 1 -0.000000477 0.000003328 0.000000583 42 1 0.000000032 -0.000003572 0.000003788 43 1 0.000000734 -0.000003776 -0.000002292 44 1 -0.000000869 0.000001060 0.000006603 45 1 0.000000482 -0.000002305 -0.000001912 46 1 -0.000000246 0.000002332 -0.000000586 47 1 0.000000221 -0.000000690 -0.000001324 48 1 -0.000000509 0.000003968 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006603 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000064 RMS 0.000000016 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 37 DE= -7.05D-11 DEPred=-2.02D-11 R= 3.49D+00 Trust test= 3.49D+00 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00044 0.00239 0.00305 0.00334 0.00529 Eigenvalues --- 0.00708 0.00962 0.01399 0.01405 0.01471 Eigenvalues --- 0.01730 0.01745 0.01880 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02118 0.02129 Eigenvalues --- 0.02130 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02260 0.02402 Eigenvalues --- 0.02444 0.02562 0.02915 0.03763 0.04304 Eigenvalues --- 0.04795 0.04912 0.05316 0.05506 0.05618 Eigenvalues --- 0.05621 0.05789 0.05855 0.06340 0.07094 Eigenvalues --- 0.07936 0.08289 0.08335 0.09408 0.12720 Eigenvalues --- 0.14182 0.15108 0.15728 0.15985 0.15999 Eigenvalues --- 0.16001 0.16004 0.16004 0.16010 0.16020 Eigenvalues --- 0.16029 0.16064 0.16142 0.16323 0.17042 Eigenvalues --- 0.17882 0.18911 0.19605 0.19991 0.21983 Eigenvalues --- 0.22430 0.22765 0.23074 0.23939 0.24006 Eigenvalues --- 0.24134 0.24351 0.24823 0.24969 0.24996 Eigenvalues --- 0.25099 0.25579 0.25778 0.26074 0.26285 Eigenvalues --- 0.27219 0.27837 0.28490 0.28846 0.30454 Eigenvalues --- 0.31191 0.31761 0.33078 0.34254 0.34427 Eigenvalues --- 0.34536 0.34649 0.34697 0.34830 0.35120 Eigenvalues --- 0.35357 0.35437 0.35460 0.35537 0.35601 Eigenvalues --- 0.35637 0.35657 0.35722 0.35917 0.36109 Eigenvalues --- 0.36223 0.40717 0.41044 0.41301 0.41599 Eigenvalues --- 0.42009 0.42504 0.43913 0.44278 0.45120 Eigenvalues --- 0.45683 0.46168 0.46293 0.46905 0.47110 Eigenvalues --- 0.47180 0.48078 0.48699 0.49342 0.50632 Eigenvalues --- 0.51252 0.53171 0.53728 0.54747 0.59296 Eigenvalues --- 0.62858 0.63399 1.25579 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-4.38579784D-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: 0.69472 0.30528 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 -0.00000 -0.00000 0.00000 -0.00000 3.25771 R3 2.57296 0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 -0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 0.00000 -0.00000 2.67568 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 0.00000 0.00000 2.45666 R11 2.61750 -0.00000 0.00000 -0.00000 0.00000 2.61750 R12 2.50763 0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 -0.00000 0.00000 -0.00000 2.85854 R21 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 -0.00000 0.00000 0.00000 2.63608 R31 2.04670 0.00000 0.00000 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R50 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R51 2.70508 0.00000 -0.00000 0.00000 0.00000 2.70508 A1 1.55793 -0.00000 -0.00000 0.00000 -0.00000 1.55793 A2 1.87564 0.00000 0.00000 -0.00000 0.00000 1.87564 A3 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A4 1.90665 0.00000 -0.00000 0.00000 0.00000 1.90665 A5 2.27512 -0.00000 0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A7 1.79287 -0.00000 0.00000 -0.00000 -0.00000 1.79287 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 -0.00000 0.00000 0.00000 0.00000 1.93049 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91033 0.00000 0.00000 -0.00000 -0.00000 1.91033 A14 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A15 1.94555 0.00000 -0.00000 0.00000 0.00000 1.94555 A16 1.97973 -0.00000 -0.00000 0.00000 -0.00000 1.97973 A17 1.85175 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-3.344953D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779940 2.571981 2 9 0 -3.577649 -1.138827 1.743273 3 9 0 -7.049566 -1.127797 -1.420203 4 8 0 -0.882455 0.273935 -1.280059 5 7 0 -2.121944 2.064587 0.711955 6 7 0 1.551456 -1.020811 0.240450 7 7 0 -1.799106 2.770814 -0.408005 8 7 0 -3.447322 3.818481 0.734118 9 7 0 8.667679 0.998163 -1.656499 10 6 0 -1.573598 -0.217633 -0.146266 11 6 0 -0.893229 -1.575703 0.259515 12 6 0 -1.442879 0.809689 1.014340 13 6 0 -3.058479 -0.466940 -0.481467 14 6 0 -0.817687 -2.546791 -0.933194 15 6 0 0.479782 -1.401760 0.870060 16 6 0 -3.987513 -0.910664 0.465082 17 6 0 -3.547713 -0.259643 -1.777328 18 6 0 2.665924 -0.992442 1.062466 19 6 0 -5.327037 -1.140324 0.184427 20 6 0 -4.884687 -0.476018 -2.111364 21 6 0 -3.104847 2.705811 1.373197 22 6 0 2.426155 -1.373412 2.361610 23 6 0 -5.752071 -0.912954 -1.118864 24 6 0 3.960958 -0.571666 0.497349 25 6 0 -2.625175 3.807585 -0.348013 26 6 0 5.140710 -0.578140 1.264615 27 6 0 4.032417 -0.149816 -0.842719 28 6 0 6.350633 -0.176044 0.717146 29 6 0 5.237611 0.254249 -1.401655 30 6 0 6.408266 0.244495 -0.624015 31 6 0 7.654140 0.659956 -1.193476 32 1 0 -1.532850 -2.017389 1.027962 33 1 0 -0.384387 1.023909 1.174703 34 1 0 -1.873938 0.421695 1.936111 35 1 0 -0.168614 -2.145181 -1.712322 36 1 0 -1.810698 -2.718051 -1.355595 37 1 0 -0.414624 -3.508491 -0.604791 38 1 0 -1.072462 1.231332 -1.347522 39 1 0 -2.850937 0.073461 -2.536653 40 1 0 -6.007281 -1.482476 0.954547 41 1 0 -5.250656 -0.312042 -3.118262 42 1 0 -3.526638 2.336841 2.297261 43 1 0 3.115650 -1.435946 3.190309 44 1 0 -2.626699 4.576451 -1.108159 45 1 0 5.120294 -0.902609 2.299084 46 1 0 3.127629 -0.142545 -1.438086 47 1 0 7.252162 -0.186608 1.319617 48 1 0 5.278742 0.578022 -2.435884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466409 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665603 4.289580 6.325958 0.000000 5 N 5.154561 3.666682 6.246509 2.951422 0.000000 6 N 2.575306 5.346038 8.760525 3.148371 4.820360 7 N 6.013306 4.803801 6.617480 2.799131 1.362825 8 N 7.242677 5.060661 6.487135 4.816561 2.198468 9 N 9.384243 12.886940 15.862135 9.584950 11.097874 10 C 3.910835 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397075 2.406567 3.868611 12 C 3.742099 2.980822 6.412160 2.421853 1.458539 13 C 5.065554 2.381268 4.152919 2.433459 2.951268 14 C 3.921283 4.094292 6.409917 2.842711 5.066795 15 C 1.766468 4.158651 7.874735 3.047401 4.336996 16 C 5.269987 1.361551 3.602445 3.753688 3.520428 17 C 6.310291 3.628842 3.625493 2.763256 3.692072 18 C 2.552571 6.282287 10.028595 4.436455 5.691394 19 C 6.573570 2.343152 2.354167 4.888676 4.563152 20 C 7.452721 4.123820 2.364153 4.155883 4.696654 21 C 6.043841 3.891239 6.169315 4.229990 1.347036 22 C 1.723907 6.040118 10.205475 5.188681 5.935183 23 C 7.538890 3.601522 1.349242 5.014763 5.039392 24 C 3.997968 7.661892 11.190082 5.228085 6.633068 25 C 7.157805 5.454143 6.714374 4.048761 2.101147 26 C 4.723134 8.749472 12.494527 6.593930 7.748263 27 C 4.999920 8.098061 11.140030 4.952453 6.722853 28 C 6.100978 10.027495 13.602920 7.517239 8.763847 29 C 6.319791 9.462559 12.364672 6.121305 7.868146 30 C 6.794779 10.355487 13.551027 7.320238 8.823947 31 C 8.222167 11.747902 14.813725 8.545757 10.058602 32 H 2.777856 2.337678 6.100741 3.316646 4.136353 33 H 3.336621 3.898413 7.469136 2.614649 2.077559 34 H 3.494413 2.318415 6.360259 3.368771 2.063773 35 H 4.399848 4.957358 6.961889 2.559011 5.235911 36 H 4.789116 3.901159 5.475292 3.133580 5.219700 37 H 3.803844 4.597111 7.096130 3.870607 5.975614 38 H 5.272886 4.631051 6.426239 0.978399 2.457066 39 H 6.527015 4.507273 4.507546 2.343957 3.879364 40 H 6.968253 2.577459 2.617555 5.860229 5.266531 41 H 8.408996 5.207403 2.604791 4.775305 5.487054 42 H 5.952649 3.519911 6.183387 4.903519 2.135528 43 H 2.455670 6.854374 11.166172 6.236403 6.769664 44 H 8.089799 6.457505 7.224788 4.645813 3.142778 45 H 4.452007 8.718884 12.727502 7.087138 7.985815 46 H 4.934354 7.488283 10.224791 4.034750 6.087046 47 H 6.797184 10.879844 14.592186 8.552334 9.659762 48 H 7.142860 9.942262 12.487138 6.276046 8.178565 6 7 8 9 10 6 N 0.000000 7 N 5.101292 0.000000 8 N 6.974972 2.262447 0.000000 9 N 7.636445 10.688995 12.666589 0.000000 10 C 3.249708 3.008351 4.536093 10.423182 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593839 2.448668 3.626175 10.459076 1.555469 13 C 4.698876 3.474833 4.471429 11.875605 1.542526 14 C 3.052687 5.432857 7.086014 10.151948 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544617 4.370890 4.767494 12.972996 2.584768 17 C 5.536455 3.757172 4.790463 12.280573 2.561106 18 C 1.385119 6.021701 7.786178 6.883047 4.476037 19 C 6.879759 5.300403 5.331532 14.276351 3.879307 20 C 6.873992 4.792093 5.348412 13.639895 3.858975 21 C 6.070584 2.209495 1.328061 12.275483 3.633183 22 C 2.321367 6.534387 8.006386 7.792701 4.860379 23 C 7.429730 5.449899 5.579596 14.555776 4.346155 24 C 2.464433 6.720877 8.614642 5.408941 5.583090 25 C 6.411236 1.326983 1.359063 11.710402 4.165201 26 C 3.758672 7.885061 9.662607 4.843258 6.870406 27 C 2.843774 6.536490 8.612797 4.844146 5.649517 28 C 4.896220 8.738889 10.580947 3.518758 7.971239 29 C 4.232023 7.538954 9.627737 3.519051 6.941991 30 C 5.092828 8.590105 10.571211 2.595956 8.009492 31 C 6.490291 9.717847 11.701895 1.164489 9.328342 32 H 3.335609 5.005974 6.148896 10.970446 2.149323 33 H 2.966681 2.749195 4.169571 9.484527 2.168089 34 H 4.085268 3.319464 3.931727 11.151898 2.198917 35 H 2.834813 5.341044 7.231891 9.378902 2.853410 36 H 4.090485 5.570072 7.054905 11.121923 2.787612 37 H 3.281533 6.433132 8.042043 10.193344 3.518979 38 H 3.805095 1.944404 4.082465 9.747829 1.947731 39 H 5.318909 3.593494 5.007873 11.589144 2.725854 40 H 7.606417 6.136429 5.890851 15.110446 4.740165 41 H 7.619188 5.363085 5.929086 14.056082 4.728893 42 H 6.425834 3.239006 2.155218 12.888973 4.038629 43 H 3.364625 7.402669 8.758680 7.761537 5.882691 44 H 7.113724 2.106051 2.154513 11.860346 5.001750 45 H 4.121717 8.288574 9.906657 5.643005 7.159408 46 H 2.464378 5.815621 7.977354 5.660483 4.876061 47 H 5.861616 9.677628 11.439515 3.502090 8.946721 48 H 4.859186 7.682224 9.833295 3.502692 7.268424 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545070 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171613 3.120330 1.398553 3.831434 4.512417 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486898 5.952199 4.305138 2.232438 19 C 4.455766 4.424702 2.458295 4.854015 5.852998 20 C 4.770966 4.823807 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675361 6.175789 5.474929 22 C 3.934213 4.642250 6.243875 4.770227 2.452324 23 C 5.093871 5.107563 2.803684 5.201158 6.559783 24 C 4.962639 5.601507 7.088127 5.364982 3.598132 25 C 5.687575 3.498744 4.298503 6.632311 6.185607 26 C 6.197884 6.732930 8.383785 6.648943 4.749555 27 C 5.245003 5.860732 7.107170 5.410840 4.137896 28 C 7.392023 7.861222 9.489609 7.728447 5.999388 29 C 6.610250 7.125622 8.378064 6.688192 5.526299 30 C 7.576646 8.040157 9.494510 7.752501 6.331614 31 C 8.953595 9.362298 10.795233 9.062165 7.744692 32 H 1.093029 2.828542 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480847 4.169038 2.592964 34 H 2.786101 1.089042 2.835047 4.261512 3.162507 35 H 2.176583 4.217782 3.561293 1.090700 2.764378 36 H 2.180663 4.265774 2.718190 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809304 3.776282 39 H 3.790899 3.890271 2.135157 3.683871 4.987550 40 H 5.161908 5.107970 3.433495 5.623897 6.488115 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137631 2.884464 3.975134 6.451676 5.662635 43 H 4.967916 5.527920 7.248501 5.805893 3.511769 44 H 6.536394 4.482737 5.100487 7.351443 7.021579 45 H 6.385558 6.903461 8.649485 6.957772 4.881149 46 H 4.593810 5.273584 6.268037 4.647671 3.731522 47 H 8.330714 8.757256 10.470521 8.704487 6.895203 48 H 7.070851 7.558962 8.626757 7.013486 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680703 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831796 4.349237 6.861154 4.598267 5.043217 22 C 6.704185 7.352441 1.374919 8.056453 8.617495 23 C 2.371193 2.391565 8.696389 1.389575 1.388641 24 C 7.955763 7.851857 1.474287 9.310647 9.222797 25 C 4.977847 4.408669 7.281857 5.662627 5.154033 26 C 9.169203 9.211056 2.517354 10.538338 10.579048 27 C 8.161404 7.638319 2.491395 9.467603 9.012803 28 C 10.367279 10.208166 3.789832 11.729518 11.589775 29 C 9.483915 8.808356 3.773553 10.773684 10.173392 30 C 10.516309 10.035228 4.287115 11.844350 11.413244 31 C 11.863631 11.254691 5.718565 13.177654 12.623595 32 H 2.750826 3.875435 4.322200 3.984551 4.844172 33 H 4.150741 4.513162 3.658232 5.485831 5.770678 34 H 2.899363 4.129815 4.834603 4.175188 5.123725 35 H 4.566082 3.870115 4.130722 5.587192 5.018634 36 H 3.364526 3.039548 5.372606 4.150365 3.879086 37 H 4.545203 4.663272 4.312775 5.510252 5.607773 38 H 4.046134 2.921406 4.972801 5.106175 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757070 4.831610 7.138394 4.449290 5.403004 43 H 7.626120 8.394136 2.219608 8.966698 9.645444 44 H 5.868162 4.968285 7.983486 6.453225 5.624266 45 H 9.290629 9.600255 2.749768 10.661849 10.942289 46 H 7.405222 6.684983 2.681093 8.666573 8.047467 47 H 11.295344 11.235378 4.663590 12.666273 12.615804 48 H 9.823201 8.890540 4.640219 11.058991 10.223092 21 22 23 24 25 21 C 0.000000 22 C 6.943270 0.000000 23 C 5.129681 8.899950 0.000000 24 C 7.838021 2.544384 9.852491 0.000000 25 C 2.099180 7.726624 5.714471 7.954221 0.000000 26 C 8.876110 3.033919 11.155526 1.407321 9.063339 27 C 8.000339 3.787478 9.818087 1.406715 7.760752 28 C 9.906644 4.420349 12.263337 2.432154 9.877702 29 C 9.127243 4.971492 11.055109 2.432734 8.692511 30 C 10.027275 5.233430 12.225317 2.812986 9.714671 31 C 11.248517 6.641164 13.498375 4.244452 10.783630 32 H 4.989888 4.226943 4.861118 5.705576 6.084143 33 H 3.204544 3.880082 6.150116 4.678321 3.884411 34 H 2.655032 4.679130 5.114106 6.091208 4.152810 35 H 6.455541 4.891357 5.748527 4.940846 6.582662 36 H 6.208012 5.794531 4.341525 6.430582 6.653008 37 H 7.054593 4.629052 5.957300 5.383807 7.647054 38 H 3.702295 5.725615 5.152571 5.655941 3.169702 39 H 4.720240 7.343985 3.376347 7.484869 4.334143 40 H 5.112841 8.550705 2.165300 10.020200 6.412492 41 H 5.821094 9.491519 2.147115 9.899186 5.615937 42 H 1.080713 7.014689 5.213793 8.231840 3.158037 43 H 7.690944 1.079840 9.873144 2.951873 8.542330 44 H 3.144050 8.542336 6.316773 8.513401 1.081193 45 H 9.029447 2.735682 11.396965 2.167909 9.443799 46 H 7.406768 4.055218 8.918773 2.150463 7.063040 47 H 10.753446 5.077854 13.250806 3.414150 10.784079 48 H 9.450987 5.912808 11.208764 3.414996 8.789834 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431466 32 H 6.831094 6.161126 8.101634 7.543376 8.420598 33 H 5.753376 4.995575 6.856364 6.231922 7.069866 34 H 7.117293 6.552369 8.335870 7.857661 8.670671 35 H 6.285435 4.731422 7.230519 5.922925 7.081689 36 H 7.730898 6.403192 8.795760 7.649533 8.767170 37 H 6.553120 5.577946 7.656464 6.836737 7.786983 38 H 6.978606 5.312455 7.832362 6.385502 7.580145 39 H 8.873592 7.092236 9.763112 8.169792 9.456229 40 H 11.188908 10.285994 12.429045 11.619617 12.634085 41 H 11.280997 9.559281 12.219606 10.642893 11.935722 42 H 9.202520 8.554662 10.313672 9.738132 10.564756 43 H 2.923182 4.331270 4.262511 5.333442 5.311710 44 H 9.619382 8.170182 10.320390 8.978582 10.031492 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.388006 3.254227 0.000000 34 H 10.031717 2.624920 1.777967 0.000000 35 H 8.326673 3.063760 4.292388 4.775776 0.000000 36 H 10.050890 2.499894 4.736986 4.549432 1.775352 37 H 9.100960 2.477841 4.869308 4.902259 1.773629 38 H 8.746644 4.050811 2.622612 3.475646 3.514379 39 H 10.606825 4.337682 4.556466 4.591449 3.577254 40 H 13.994229 4.506889 6.160144 4.655519 6.453015 41 H 13.083705 5.824213 6.625322 6.122685 5.582492 42 H 11.832454 4.954354 3.585759 2.555315 6.887786 43 H 6.648929 5.159687 4.729038 5.469902 5.943500 44 H 11.001903 7.016996 4.781212 5.205403 7.182445 45 H 4.589113 6.864606 5.939462 7.127749 6.753363 46 H 4.603601 5.596115 4.530070 6.059641 3.866649 47 H 2.682143 8.978489 7.733255 9.167104 8.252065 48 H 2.681941 8.070451 6.730987 8.384486 6.132949 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017796 4.842554 0.000000 39 H 3.204611 4.743215 2.432626 0.000000 40 H 4.947192 6.149316 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793207 2.499107 4.304669 42 H 6.468364 7.230107 4.530957 5.380166 4.748016 43 H 6.824803 5.582209 6.726556 8.406934 9.393011 44 H 7.344170 8.397198 3.696318 4.729460 7.238348 45 H 8.043082 6.771886 7.496777 9.374304 11.223500 46 H 5.570199 4.956969 4.420012 6.082496 9.537646 47 H 9.782658 8.574256 8.855707 10.817165 13.327617 48 H 7.892483 7.243405 6.476816 8.145945 11.963068 41 42 43 44 45 41 H 0.000000 42 H 6.270303 0.000000 43 H 10.538325 7.690997 0.000000 44 H 5.901103 4.174042 9.359504 0.000000 45 H 11.715503 9.233822 2.257727 10.081930 0.000000 46 H 8.546776 8.023680 4.805733 7.449166 4.302888 47 H 13.267666 11.113331 4.708616 11.232664 2.452931 48 H 10.588960 10.150410 6.355240 8.958030 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690370 0.0620772 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2511758182 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1350 325. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 3 cycles NFock= 3 Conv=0.70D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000671 -0.000003301 -0.000002346 2 9 0.000000416 -0.000002858 -0.000000770 3 9 -0.000000087 0.000000817 -0.000000196 4 8 -0.000000268 0.000001498 0.000000630 5 7 -0.000000191 -0.000001304 0.000003246 6 7 0.000000202 -0.000000099 -0.000001460 7 7 -0.000000523 0.000000270 0.000004097 8 7 -0.000000448 -0.000001484 0.000005736 9 7 -0.000000477 0.000003434 0.000000021 10 6 -0.000000004 -0.000000062 0.000000125 11 6 0.000000240 -0.000000474 -0.000001817 12 6 0.000000049 -0.000001560 0.000001443 13 6 -0.000000033 0.000000164 -0.000000023 14 6 0.000000221 0.000001095 -0.000003113 15 6 0.000000339 -0.000001127 -0.000001826 16 6 0.000000194 -0.000001224 -0.000000422 17 6 -0.000000269 0.000001801 0.000000375 18 6 0.000000332 -0.000001022 -0.000001637 19 6 0.000000189 -0.000001049 -0.000000481 20 6 -0.000000286 0.000002050 0.000000306 21 6 -0.000000159 -0.000002302 0.000004191 22 6 0.000000585 -0.000002784 -0.000002113 23 6 -0.000000057 0.000000615 -0.000000133 24 6 0.000000168 -0.000000092 -0.000001287 25 6 -0.000000630 0.000000086 0.000005570 26 6 0.000000237 -0.000000939 -0.000001506 27 6 -0.000000157 0.000001680 -0.000000704 28 6 0.000000111 -0.000000081 -0.000001035 29 6 -0.000000389 0.000002608 -0.000000467 30 6 -0.000000202 0.000001739 -0.000000604 31 6 -0.000000110 0.000002760 -0.000000368 32 1 0.000000468 -0.000001600 -0.000002289 33 1 0.000000037 -0.000001622 0.000001548 34 1 0.000000257 -0.000002847 0.000000980 35 1 0.000000022 0.000002219 -0.000002686 36 1 0.000000169 0.000001508 -0.000003160 37 1 0.000000407 0.000000722 -0.000004442 38 1 -0.000000423 0.000001603 0.000001930 39 1 -0.000000437 0.000002914 0.000000697 40 1 0.000000364 -0.000002165 -0.000000834 41 1 -0.000000487 0.000003324 0.000000583 42 1 0.000000028 -0.000003572 0.000003796 43 1 0.000000726 -0.000003766 -0.000002300 44 1 -0.000000874 0.000001063 0.000006602 45 1 0.000000518 -0.000002304 -0.000001940 46 1 -0.000000212 0.000002359 -0.000000579 47 1 0.000000265 -0.000000697 -0.000001331 48 1 -0.000000490 0.000004002 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006602 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000024 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= 4.41D-11 DEPred=-3.34D-12 R=-1.32D+01 Trust test=-1.32D+01 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00051 0.00238 0.00287 0.00327 0.00525 Eigenvalues --- 0.00709 0.00963 0.01393 0.01414 0.01473 Eigenvalues --- 0.01734 0.01748 0.01882 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02118 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02261 0.02400 Eigenvalues --- 0.02445 0.02560 0.02919 0.03766 0.04245 Eigenvalues --- 0.04781 0.04899 0.05317 0.05504 0.05584 Eigenvalues --- 0.05619 0.05769 0.05871 0.06349 0.07094 Eigenvalues --- 0.07964 0.08289 0.08334 0.09405 0.12671 Eigenvalues --- 0.14132 0.15033 0.15625 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16021 Eigenvalues --- 0.16029 0.16062 0.16138 0.16318 0.17045 Eigenvalues --- 0.17887 0.18876 0.19505 0.19945 0.21976 Eigenvalues --- 0.22428 0.22750 0.22987 0.23905 0.23990 Eigenvalues --- 0.24145 0.24339 0.24831 0.24950 0.24996 Eigenvalues --- 0.25095 0.25574 0.25774 0.26081 0.26267 Eigenvalues --- 0.27218 0.27864 0.28512 0.28851 0.30348 Eigenvalues --- 0.31198 0.31748 0.33401 0.34243 0.34428 Eigenvalues --- 0.34536 0.34666 0.34695 0.34827 0.35110 Eigenvalues --- 0.35347 0.35436 0.35460 0.35537 0.35602 Eigenvalues --- 0.35643 0.35661 0.35739 0.35911 0.36105 Eigenvalues --- 0.36328 0.40710 0.41078 0.41278 0.41504 Eigenvalues --- 0.42010 0.42505 0.43930 0.44301 0.45160 Eigenvalues --- 0.45682 0.46147 0.46283 0.46913 0.47116 Eigenvalues --- 0.47165 0.48076 0.48722 0.49376 0.50463 Eigenvalues --- 0.51250 0.53126 0.53706 0.54764 0.59294 Eigenvalues --- 0.63109 0.63294 1.25503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.00530009D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.38846 0.61154 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 0.00000 0.00000 -0.00000 0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 0.00000 -0.00000 2.54553 R10 2.45666 0.00000 -0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 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-0.00207 -0.00000 -0.00000 0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 -0.00000 0.00000 3.13819 D101 -3.13918 0.00000 0.00000 -0.00000 0.00000 -3.13918 D102 0.00607 0.00000 0.00000 0.00000 0.00000 0.00607 D103 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D104 -3.13605 0.00000 0.00000 0.00000 0.00000 -3.13605 D105 3.13968 -0.00000 -0.00000 0.00000 -0.00000 3.13968 D106 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D107 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D108 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D109 -0.00111 0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D110 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D111 3.13688 0.00000 -0.00000 -0.00000 -0.00000 3.13688 D112 -0.00292 -0.00000 -0.00000 -0.00000 -0.00000 -0.00292 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D115 3.14013 -0.00000 -0.00000 0.00000 -0.00000 3.14013 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 -0.00000 0.00000 0.00000 -3.14134 D119 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D120 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D122 -3.14137 -0.00000 0.00000 -0.00000 0.00000 -3.14137 D123 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 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=-3.325311D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779944 2.571982 2 9 0 -3.577650 -1.138824 1.743275 3 9 0 -7.049567 -1.127795 -1.420202 4 8 0 -0.882455 0.273930 -1.280060 5 7 0 -2.121941 2.064587 0.711951 6 7 0 1.551455 -1.020813 0.240451 7 7 0 -1.799102 2.770812 -0.408010 8 7 0 -3.447315 3.818484 0.734112 9 7 0 8.667675 0.998174 -1.656497 10 6 0 -1.573597 -0.217636 -0.146266 11 6 0 -0.893230 -1.575705 0.259517 12 6 0 -1.442877 0.809688 1.014338 13 6 0 -3.058479 -0.466942 -0.481466 14 6 0 -0.817689 -2.546795 -0.933191 15 6 0 0.479782 -1.401762 0.870061 16 6 0 -3.987514 -0.910662 0.465083 17 6 0 -3.547713 -0.259646 -1.777328 18 6 0 2.665924 -0.992444 1.062467 19 6 0 -5.327038 -1.140321 0.184428 20 6 0 -4.884688 -0.476020 -2.111364 21 6 0 -3.104842 2.705814 1.373193 22 6 0 2.426155 -1.373415 2.361611 23 6 0 -5.752072 -0.912953 -1.118863 24 6 0 3.960957 -0.571666 0.497350 25 6 0 -2.625169 3.807584 -0.348020 26 6 0 5.140711 -0.578151 1.264612 27 6 0 4.032412 -0.149802 -0.842714 28 6 0 6.350634 -0.176052 0.717144 29 6 0 5.237605 0.254265 -1.401650 30 6 0 6.408263 0.244500 -0.624013 31 6 0 7.654136 0.659964 -1.193474 32 1 0 -1.532851 -2.017390 1.027965 33 1 0 -0.384384 1.023907 1.174701 34 1 0 -1.873936 0.421697 1.936109 35 1 0 -0.168615 -2.145186 -1.712319 36 1 0 -1.810700 -2.718055 -1.355591 37 1 0 -0.414626 -3.508495 -0.604787 38 1 0 -1.072460 1.231327 -1.347525 39 1 0 -2.850936 0.073456 -2.536653 40 1 0 -6.007282 -1.482471 0.954550 41 1 0 -5.250656 -0.312045 -3.118262 42 1 0 -3.526633 2.336846 2.297257 43 1 0 3.115650 -1.435948 3.190309 44 1 0 -2.626692 4.576449 -1.108167 45 1 0 5.120298 -0.902632 2.299077 46 1 0 3.127623 -0.142522 -1.438078 47 1 0 7.252165 -0.186626 1.319611 48 1 0 5.278734 0.578049 -2.435876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466411 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665604 4.289581 6.325958 0.000000 5 N 5.154563 3.666682 6.246509 2.951422 0.000000 6 N 2.575306 5.346038 8.760525 3.148369 4.820357 7 N 6.013309 4.803802 6.617481 2.799131 1.362825 8 N 7.242680 5.060662 6.487138 4.816561 2.198468 9 N 9.384243 12.886938 15.862133 9.584947 11.097864 10 C 3.910836 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742101 2.980823 6.412160 2.421853 1.458539 13 C 5.065555 2.381268 4.152919 2.433459 2.951269 14 C 3.921281 4.094293 6.409918 2.842710 5.066795 15 C 1.766468 4.158652 7.874735 3.047401 4.336996 16 C 5.269988 1.361551 3.602445 3.753688 3.520428 17 C 6.310292 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282287 10.028595 4.436454 5.691392 19 C 6.573571 2.343152 2.354167 4.888676 4.563153 20 C 7.452722 4.123820 2.364153 4.155882 4.696654 21 C 6.043844 3.891240 6.169316 4.229990 1.347036 22 C 1.723907 6.040119 10.205476 5.188681 5.935184 23 C 7.538891 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661892 11.190081 5.228084 6.633063 25 C 7.157808 5.454144 6.714376 4.048761 2.101147 26 C 4.723135 8.749473 12.494527 6.593931 7.748265 27 C 4.999919 8.098058 11.140028 4.952447 6.722838 28 C 6.100979 10.027496 13.602920 7.517239 8.763846 29 C 6.319791 9.462556 12.364669 6.121299 7.868131 30 C 6.794779 10.355486 13.551026 7.320234 8.823939 31 C 8.222167 11.747900 14.813723 8.545754 10.058593 32 H 2.777856 2.337680 6.100742 3.316646 4.136354 33 H 3.336624 3.898413 7.469136 2.614650 2.077559 34 H 3.494415 2.318416 6.360260 3.368771 2.063773 35 H 4.399847 4.957359 6.961890 2.559010 5.235910 36 H 4.789115 3.901160 5.475293 3.133579 5.219700 37 H 3.803842 4.597113 7.096131 3.870606 5.975614 38 H 5.272888 4.631051 6.426239 0.978399 2.457066 39 H 6.527016 4.507274 4.507546 2.343957 3.879365 40 H 6.968255 2.577459 2.617555 5.860229 5.266532 41 H 8.408997 5.207403 2.604791 4.775304 5.487055 42 H 5.952652 3.519913 6.183389 4.903519 2.135528 43 H 2.455670 6.854375 11.166172 6.236403 6.769664 44 H 8.089802 6.457506 7.224789 4.645813 3.142778 45 H 4.452008 8.718888 12.727504 7.087141 7.985824 46 H 4.934353 7.488278 10.224787 4.034740 6.087025 47 H 6.797185 10.879846 14.592186 8.552335 9.659765 48 H 7.142860 9.942258 12.487134 6.276038 8.178545 6 7 8 9 10 6 N 0.000000 7 N 5.101289 0.000000 8 N 6.974969 2.262447 0.000000 9 N 7.636445 10.688984 12.666575 0.000000 10 C 3.249707 3.008352 4.536093 10.423178 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593836 2.448668 3.626175 10.459070 1.555469 13 C 4.698875 3.474834 4.471431 11.875602 1.542526 14 C 3.052688 5.432856 7.086015 10.151950 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544616 4.370891 4.767495 12.972993 2.584768 17 C 5.536454 3.757173 4.790465 12.280570 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476036 19 C 6.879759 5.300403 5.331534 14.276349 3.879307 20 C 6.873992 4.792094 5.348414 13.639893 3.858975 21 C 6.070581 2.209495 1.328061 12.275472 3.633183 22 C 2.321367 6.534387 8.006386 7.792702 4.860379 23 C 7.429729 5.449900 5.579598 14.555774 4.346155 24 C 2.464433 6.720871 8.614637 5.408941 5.583088 25 C 6.411232 1.326983 1.359063 11.710389 4.165201 26 C 3.758671 7.885063 9.662609 4.843258 6.870406 27 C 2.843775 6.536475 8.612780 4.844146 5.649512 28 C 4.896220 8.738888 10.580945 3.518758 7.971238 29 C 4.232024 7.538937 9.627719 3.519051 6.941986 30 C 5.092828 8.590096 10.571201 2.595956 8.009489 31 C 6.490291 9.717836 11.701882 1.164489 9.328339 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966677 2.749195 4.169571 9.484520 2.168089 34 H 4.085265 3.319464 3.931727 11.151892 2.198917 35 H 2.834814 5.341043 7.231891 9.378904 2.853410 36 H 4.090485 5.570072 7.054906 11.121926 2.787612 37 H 3.281534 6.433132 8.042043 10.193348 3.518978 38 H 3.805093 1.944404 4.082465 9.747823 1.947731 39 H 5.318908 3.593495 5.007874 11.589140 2.725854 40 H 7.606417 6.136430 5.890853 15.110444 4.740165 41 H 7.619188 5.363086 5.929088 14.056079 4.728893 42 H 6.425831 3.239006 2.155218 12.888963 4.038630 43 H 3.364625 7.402669 8.758679 7.761537 5.882691 44 H 7.113721 2.106051 2.154513 11.860331 5.001751 45 H 4.121717 8.288583 9.906667 5.643005 7.159411 46 H 2.464378 5.815597 7.977329 5.660483 4.876053 47 H 5.861616 9.677631 11.439518 3.502090 8.946722 48 H 4.859187 7.682201 9.833269 3.502692 7.268416 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831435 4.512418 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486896 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854016 5.852999 20 C 4.770966 4.823807 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642250 6.243876 4.770227 2.452324 23 C 5.093871 5.107563 2.803684 5.201159 6.559783 24 C 4.962639 5.601503 7.088126 5.364983 3.598132 25 C 5.687576 3.498744 4.298504 6.632311 6.185606 26 C 6.197884 6.732931 8.383786 6.648942 4.749554 27 C 5.245003 5.860721 7.107166 5.410845 4.137896 28 C 7.392023 7.861222 9.489609 7.728446 5.999388 29 C 6.610250 7.125611 8.378060 6.688197 5.526299 30 C 7.576646 8.040151 9.494507 7.752503 6.331614 31 C 8.953595 9.362291 10.795230 9.062167 7.744692 32 H 1.093029 2.828542 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169038 2.592963 34 H 2.786101 1.089042 2.835047 4.261512 3.162506 35 H 2.176583 4.217782 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718190 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776281 39 H 3.790899 3.890271 2.135157 3.683870 4.987549 40 H 5.161908 5.107971 3.433495 5.623898 6.488116 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137631 2.884464 3.975135 6.451676 5.662635 43 H 4.967916 5.527920 7.248501 5.805893 3.511769 44 H 6.536394 4.482737 5.100488 7.351443 7.021579 45 H 6.385558 6.903467 8.649488 6.957767 4.881149 46 H 4.593811 5.273568 6.268030 4.647679 3.731522 47 H 8.330714 8.757259 10.470522 8.704485 6.895203 48 H 7.070851 7.558947 8.626752 7.013493 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680703 6.871005 0.000000 19 C 1.387744 2.791070 8.042404 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831798 4.349238 6.861151 4.598268 5.043218 22 C 6.704186 7.352441 1.374919 8.056454 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955762 7.851856 1.474287 9.310646 9.222796 25 C 4.977848 4.408671 7.281854 5.662629 5.154035 26 C 9.169204 9.211056 2.517354 10.538339 10.579048 27 C 8.161400 7.638316 2.491395 9.467600 9.012799 28 C 10.367279 10.208166 3.789832 11.729519 11.589774 29 C 9.483911 8.808352 3.773553 10.773681 10.173388 30 C 10.516307 10.035226 4.287115 11.844349 11.413242 31 C 11.863629 11.254688 5.718565 13.177653 12.623592 32 H 2.750827 3.875435 4.322200 3.984552 4.844173 33 H 4.150742 4.513162 3.658230 5.485831 5.770678 34 H 2.899364 4.129816 4.834601 4.175188 5.123725 35 H 4.566083 3.870115 4.130722 5.587193 5.018634 36 H 3.364527 3.039548 5.372606 4.150366 3.879087 37 H 4.545204 4.663272 4.312776 5.510253 5.607774 38 H 4.046134 2.921405 4.972799 5.106175 4.246358 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831611 7.138392 4.449292 5.403005 43 H 7.626121 8.394136 2.219608 8.966699 9.645444 44 H 5.868163 4.968287 7.983483 6.453226 5.624268 45 H 9.290632 9.600257 2.749768 10.661851 10.942291 46 H 7.405217 6.684977 2.681093 8.666569 8.047462 47 H 11.295345 11.235378 4.663590 12.666275 12.615804 48 H 9.823196 8.890534 4.640219 11.058987 10.223087 21 22 23 24 25 21 C 0.000000 22 C 6.943270 0.000000 23 C 5.129683 8.899950 0.000000 24 C 7.838016 2.544384 9.852490 0.000000 25 C 2.099180 7.726624 5.714473 7.954215 0.000000 26 C 8.876112 3.033919 11.155526 1.407321 9.063340 27 C 8.000323 3.787478 9.818084 1.406715 7.760735 28 C 9.906643 4.420349 12.263337 2.432154 9.877700 29 C 9.127227 4.971492 11.055106 2.432734 8.692492 30 C 10.027266 5.233430 12.225315 2.812986 9.714661 31 C 11.248506 6.641164 13.498372 4.244452 10.783618 32 H 4.989889 4.226943 4.861118 5.705576 6.084144 33 H 3.204544 3.880082 6.150117 4.678317 3.884411 34 H 2.655032 4.679130 5.114106 6.091205 4.152810 35 H 6.455541 4.891357 5.748528 4.940847 6.582662 36 H 6.208013 5.794531 4.341526 6.430583 6.653009 37 H 7.054594 4.629052 5.957301 5.383809 7.647054 38 H 3.702295 5.725616 5.152571 5.655938 3.169702 39 H 4.720241 7.343985 3.376347 7.484868 4.334144 40 H 5.112842 8.550706 2.165300 10.020199 6.412493 41 H 5.821095 9.491519 2.147115 9.899185 5.615939 42 H 1.080713 7.014689 5.213794 8.231835 3.158037 43 H 7.690944 1.079840 9.873144 2.951873 8.542330 44 H 3.144050 8.542336 6.316775 8.513395 1.081193 45 H 9.029456 2.735682 11.396967 2.167909 9.443808 46 H 7.406746 4.055218 8.918769 2.150463 7.063015 47 H 10.753449 5.077855 13.250807 3.414150 10.784082 48 H 9.450965 5.912808 11.208760 3.414996 8.789808 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831094 6.161126 8.101633 7.543376 8.420598 33 H 5.753377 4.995562 6.856364 6.231910 7.069859 34 H 7.117294 6.552360 8.335870 7.857652 8.670666 35 H 6.285433 4.731427 7.230518 5.922930 7.081691 36 H 7.730897 6.403196 8.795759 7.649537 8.767171 37 H 6.553117 5.577955 7.656462 6.836745 7.786987 38 H 6.978608 5.312445 7.832362 6.385492 7.580140 39 H 8.873592 7.092232 9.763111 8.169787 9.456226 40 H 11.188909 10.285992 12.429046 11.619614 12.634083 41 H 11.280997 9.559278 12.219605 10.642889 11.935720 42 H 9.202522 8.554648 10.313671 9.738117 10.564748 43 H 2.923183 4.331270 4.262511 5.333442 5.311710 44 H 9.619383 8.170164 10.320388 8.978562 10.031481 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387999 3.254227 0.000000 34 H 10.031711 2.624920 1.777966 0.000000 35 H 8.326675 3.063760 4.292388 4.775776 0.000000 36 H 10.050892 2.499894 4.736986 4.549432 1.775352 37 H 9.100964 2.477841 4.869308 4.902259 1.773629 38 H 8.746638 4.050811 2.622612 3.475646 3.514378 39 H 10.606822 4.337681 4.556466 4.591449 3.577253 40 H 13.994227 4.506890 6.160144 4.655520 6.453016 41 H 13.083703 5.824213 6.625322 6.122686 5.582492 42 H 11.832444 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159687 4.729038 5.469902 5.943499 44 H 11.001889 7.016997 4.781212 5.205404 7.182445 45 H 4.589113 6.864606 5.939470 7.127756 6.753358 46 H 4.603601 5.596116 4.530051 6.059627 3.866660 47 H 2.682143 8.978489 7.733258 9.167107 8.252063 48 H 2.681941 8.070452 6.730971 8.384473 6.132957 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017796 4.842553 0.000000 39 H 3.204611 4.743214 2.432626 0.000000 40 H 4.947194 6.149317 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793206 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380166 4.748017 43 H 6.824803 5.582209 6.726556 8.406934 9.393012 44 H 7.344171 8.397198 3.696318 4.729461 7.238349 45 H 8.043078 6.771879 7.496782 9.374306 11.223503 46 H 5.570207 4.956983 4.419996 6.082490 9.537642 47 H 9.782656 8.574253 8.855709 10.817165 13.327619 48 H 7.892490 7.243417 6.476801 8.145938 11.963064 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538325 7.690997 0.000000 44 H 5.901105 4.174042 9.359503 0.000000 45 H 11.715504 9.233832 2.257728 10.081939 0.000000 46 H 8.546772 8.023660 4.805732 7.449139 4.302888 47 H 13.267666 11.113334 4.708617 11.232667 2.452931 48 H 10.588955 10.150389 6.355240 8.958001 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620772 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2512469474 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2350 2263. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2585 203. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 4 cycles NFock= 4 Conv=0.62D-09 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 -0.000003299 -0.000002369 2 9 0.000000434 -0.000002839 -0.000000846 3 9 -0.000000104 0.000000813 -0.000000201 4 8 -0.000000254 0.000001545 0.000000616 5 7 -0.000000194 -0.000001286 0.000003208 6 7 0.000000219 -0.000000105 -0.000001472 7 7 -0.000000491 0.000000273 0.000004064 8 7 -0.000000440 -0.000001496 0.000005719 9 7 -0.000000396 0.000003463 -0.000000016 10 6 -0.000000006 -0.000000058 0.000000107 11 6 0.000000271 -0.000000495 -0.000001798 12 6 0.000000041 -0.000001574 0.000001440 13 6 -0.000000055 0.000000162 0.000000016 14 6 0.000000207 0.000001087 -0.000003103 15 6 0.000000293 -0.000001111 -0.000001784 16 6 0.000000236 -0.000001232 -0.000000340 17 6 -0.000000261 0.000001809 0.000000362 18 6 0.000000365 -0.000001015 -0.000001624 19 6 0.000000209 -0.000001049 -0.000000474 20 6 -0.000000276 0.000002058 0.000000287 21 6 -0.000000192 -0.000002279 0.000004216 22 6 0.000000588 -0.000002771 -0.000002131 23 6 -0.000000070 0.000000612 -0.000000136 24 6 0.000000170 -0.000000088 -0.000001297 25 6 -0.000000640 0.000000049 0.000005610 26 6 0.000000233 -0.000000932 -0.000001521 27 6 -0.000000119 0.000001681 -0.000000697 28 6 0.000000116 -0.000000051 -0.000001115 29 6 -0.000000331 0.000002603 -0.000000424 30 6 -0.000000154 0.000001755 -0.000000635 31 6 -0.000000328 0.000002681 -0.000000266 32 1 0.000000454 -0.000001598 -0.000002291 33 1 0.000000034 -0.000001626 0.000001540 34 1 0.000000244 -0.000002856 0.000000991 35 1 0.000000025 0.000002222 -0.000002688 36 1 0.000000161 0.000001505 -0.000003167 37 1 0.000000406 0.000000721 -0.000004442 38 1 -0.000000419 0.000001610 0.000001932 39 1 -0.000000448 0.000002911 0.000000696 40 1 0.000000362 -0.000002168 -0.000000833 41 1 -0.000000486 0.000003326 0.000000582 42 1 0.000000024 -0.000003577 0.000003800 43 1 0.000000729 -0.000003773 -0.000002293 44 1 -0.000000870 0.000001049 0.000006612 45 1 0.000000511 -0.000002293 -0.000001930 46 1 -0.000000216 0.000002346 -0.000000586 47 1 0.000000247 -0.000000687 -0.000001327 48 1 -0.000000494 0.000003979 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006612 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000011 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -4.23D-11 DEPred=-3.33D-12 R= 1.27D+01 Trust test= 1.27D+01 RLast= 2.25D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00047 0.00239 0.00309 0.00334 0.00527 Eigenvalues --- 0.00707 0.00963 0.01397 0.01410 0.01472 Eigenvalues --- 0.01729 0.01745 0.01883 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02118 0.02130 Eigenvalues --- 0.02130 0.02143 0.02162 0.02165 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02262 0.02401 Eigenvalues --- 0.02445 0.02563 0.02917 0.03765 0.04307 Eigenvalues --- 0.04785 0.04907 0.05318 0.05506 0.05615 Eigenvalues --- 0.05621 0.05785 0.05850 0.06364 0.07097 Eigenvalues --- 0.07924 0.08296 0.08338 0.09405 0.12704 Eigenvalues --- 0.14149 0.15084 0.15693 0.15985 0.16000 Eigenvalues --- 0.16001 0.16004 0.16004 0.16009 0.16022 Eigenvalues --- 0.16031 0.16064 0.16140 0.16335 0.17047 Eigenvalues --- 0.17889 0.18890 0.19575 0.19972 0.21980 Eigenvalues --- 0.22431 0.22758 0.23053 0.23938 0.24003 Eigenvalues --- 0.24132 0.24345 0.24834 0.24969 0.24995 Eigenvalues --- 0.25095 0.25583 0.25776 0.26089 0.26281 Eigenvalues --- 0.27290 0.27907 0.28513 0.28855 0.30432 Eigenvalues --- 0.31164 0.31755 0.33083 0.34255 0.34427 Eigenvalues --- 0.34537 0.34650 0.34697 0.34829 0.35116 Eigenvalues --- 0.35337 0.35436 0.35461 0.35537 0.35605 Eigenvalues --- 0.35640 0.35660 0.35723 0.35917 0.36108 Eigenvalues --- 0.36226 0.40718 0.41097 0.41325 0.41542 Eigenvalues --- 0.42015 0.42512 0.43914 0.44264 0.45125 Eigenvalues --- 0.45683 0.46171 0.46288 0.46906 0.47112 Eigenvalues --- 0.47171 0.48079 0.48738 0.49369 0.50602 Eigenvalues --- 0.51243 0.53158 0.53727 0.54781 0.59306 Eigenvalues --- 0.62707 0.63402 1.25559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-8.09699096D-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= 4.69762921D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97109 0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 0.00000 0.00000 0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 -0.00000 0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62211 -0.00000 0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 -0.00000 0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 0.00000 0.00000 0.00000 0.00000 2.70508 A1 1.55793 0.00000 0.00000 0.00000 0.00000 1.55793 A2 1.87564 -0.00000 0.00000 -0.00000 -0.00000 1.87564 A3 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A4 1.90665 -0.00000 0.00000 -0.00000 -0.00000 1.90665 A5 2.27512 0.00000 0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A7 1.79287 -0.00000 0.00000 -0.00000 -0.00000 1.79287 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91033 -0.00000 0.00000 -0.00000 -0.00000 1.91033 A14 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.97973 0.00000 0.00000 0.00000 0.00000 1.97973 A17 1.85175 -0.00000 0.00000 -0.00000 -0.00000 1.85175 A18 1.91836 -0.00000 0.00000 0.00000 0.00000 1.91836 A19 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A20 1.86906 -0.00000 0.00000 -0.00000 -0.00000 1.86906 A21 1.95458 -0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88916 0.00000 0.00000 0.00000 0.00000 1.88916 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90639 0.00000 0.00000 0.00000 0.00000 1.90639 A27 2.14559 -0.00000 0.00000 -0.00000 -0.00000 2.14559 A28 2.10994 0.00000 0.00000 0.00000 0.00000 2.10994 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91789 A33 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A34 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88949 0.00000 0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13340 -0.00000 0.00000 -0.00000 -0.00000 2.13340 A43 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A44 2.09027 0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A46 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A47 2.20739 0.00000 0.00000 0.00000 0.00000 2.20739 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12529 -0.00000 0.00000 -0.00000 -0.00000 2.12529 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A55 2.14361 0.00000 0.00000 -0.00000 -0.00000 2.14361 A56 2.21037 0.00000 0.00000 0.00000 0.00000 2.21037 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10399 -0.00000 0.00000 -0.00000 -0.00000 2.10399 A59 2.25213 -0.00000 0.00000 0.00000 0.00000 2.25213 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08420 0.00000 0.00000 -0.00000 -0.00000 2.08420 A62 2.13031 -0.00000 0.00000 0.00000 0.00000 2.13031 A63 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A64 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A65 2.06936 0.00000 0.00000 0.00000 0.00000 2.06936 A66 2.00297 0.00000 0.00000 0.00000 0.00000 2.00297 A67 2.12315 -0.00000 0.00000 -0.00000 -0.00000 2.12315 A68 2.15705 -0.00000 0.00000 -0.00000 -0.00000 2.15705 A69 2.11126 0.00000 0.00000 0.00000 0.00000 2.11126 A70 2.10100 0.00000 0.00000 0.00000 0.00000 2.10100 A71 2.07092 -0.00000 0.00000 -0.00000 -0.00000 2.07092 A72 2.11157 0.00000 0.00000 0.00000 0.00000 2.11157 A73 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A74 2.09649 -0.00000 0.00000 -0.00000 -0.00000 2.09649 A75 2.09269 -0.00000 0.00000 -0.00000 -0.00000 2.09269 A76 2.09777 0.00000 0.00000 0.00000 0.00000 2.09777 A77 2.09273 -0.00000 0.00000 -0.00000 -0.00000 2.09273 A78 2.09232 -0.00000 0.00000 -0.00000 -0.00000 2.09232 A79 2.09862 0.00000 0.00000 0.00000 0.00000 2.09862 A80 2.09225 -0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.08917 -0.00000 0.00000 -0.00000 -0.00000 2.08917 A82 2.09636 0.00000 0.00000 0.00000 0.00000 2.09636 A83 2.09766 0.00000 0.00000 0.00000 0.00000 2.09766 A84 3.14144 0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11229 D3 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D4 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D5 -2.79917 -0.00000 0.00000 -0.00000 -0.00000 -2.79917 D6 -0.72163 0.00000 0.00000 0.00000 0.00000 -0.72163 D7 1.40265 0.00000 0.00000 -0.00000 -0.00000 1.40265 D8 3.12276 -0.00000 0.00000 -0.00000 -0.00000 3.12276 D9 -0.00222 0.00000 0.00000 0.00000 0.00000 -0.00222 D10 -0.98761 -0.00000 0.00000 0.00000 0.00000 -0.98761 D11 1.10355 -0.00000 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D102 0.00607 -0.00000 0.00000 -0.00000 -0.00000 0.00607 D103 0.00189 -0.00000 0.00000 -0.00000 -0.00000 0.00189 D104 -3.13605 -0.00000 0.00000 -0.00000 -0.00000 -3.13605 D105 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D106 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D107 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D108 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D109 -0.00112 0.00000 0.00000 0.00000 0.00000 -0.00111 D110 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D111 3.13688 0.00000 0.00000 0.00000 0.00000 3.13688 D112 -0.00292 -0.00000 0.00000 0.00000 0.00000 -0.00292 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D115 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D119 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D120 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.946382D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779942 2.571982 2 9 0 -3.577648 -1.138826 1.743274 3 9 0 -7.049567 -1.127796 -1.420201 4 8 0 -0.882455 0.273932 -1.280061 5 7 0 -2.121942 2.064587 0.711952 6 7 0 1.551456 -1.020812 0.240451 7 7 0 -1.799104 2.770812 -0.408009 8 7 0 -3.447317 3.818483 0.734114 9 7 0 8.667677 0.998170 -1.656497 10 6 0 -1.573598 -0.217635 -0.146266 11 6 0 -0.893229 -1.575704 0.259516 12 6 0 -1.442877 0.809689 1.014338 13 6 0 -3.058479 -0.466941 -0.481466 14 6 0 -0.817688 -2.546793 -0.933193 15 6 0 0.479782 -1.401761 0.870060 16 6 0 -3.987513 -0.910663 0.465083 17 6 0 -3.547714 -0.259645 -1.777328 18 6 0 2.665924 -0.992443 1.062467 19 6 0 -5.327037 -1.140322 0.184429 20 6 0 -4.884688 -0.476019 -2.111363 21 6 0 -3.104844 2.705813 1.373194 22 6 0 2.426154 -1.373414 2.361610 23 6 0 -5.752072 -0.912954 -1.118862 24 6 0 3.960958 -0.571666 0.497350 25 6 0 -2.625171 3.807585 -0.348018 26 6 0 5.140710 -0.578147 1.264613 27 6 0 4.032414 -0.149807 -0.842716 28 6 0 6.350633 -0.176049 0.717145 29 6 0 5.237608 0.254259 -1.401651 30 6 0 6.408265 0.244498 -0.624013 31 6 0 7.654138 0.659961 -1.193474 32 1 0 -1.532851 -2.017389 1.027963 33 1 0 -0.384385 1.023908 1.174701 34 1 0 -1.873936 0.421696 1.936109 35 1 0 -0.168615 -2.145183 -1.712321 36 1 0 -1.810699 -2.718053 -1.355594 37 1 0 -0.414625 -3.508493 -0.604789 38 1 0 -1.072461 1.231329 -1.347524 39 1 0 -2.850937 0.073458 -2.536653 40 1 0 -6.007281 -1.482473 0.954550 41 1 0 -5.250657 -0.312044 -3.118261 42 1 0 -3.526634 2.336845 2.297258 43 1 0 3.115650 -1.435947 3.190309 44 1 0 -2.626695 4.576449 -1.108165 45 1 0 5.120297 -0.902623 2.299080 46 1 0 3.127626 -0.142531 -1.438081 47 1 0 7.252164 -0.186620 1.319614 48 1 0 5.278738 0.578039 -2.435879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466409 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665604 4.289580 6.325958 0.000000 5 N 5.154562 3.666682 6.246509 2.951422 0.000000 6 N 2.575306 5.346037 8.760525 3.148371 4.820358 7 N 6.013308 4.803802 6.617480 2.799130 1.362825 8 N 7.242679 5.060662 6.487137 4.816561 2.198468 9 N 9.384243 12.886938 15.862135 9.584949 11.097868 10 C 3.910836 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397075 2.406567 3.868611 12 C 3.742100 2.980823 6.412160 2.421853 1.458539 13 C 5.065554 2.381268 4.152919 2.433459 2.951268 14 C 3.921282 4.094293 6.409918 2.842710 5.066795 15 C 1.766468 4.158651 7.874735 3.047401 4.336996 16 C 5.269987 1.361551 3.602446 3.753688 3.520428 17 C 6.310291 3.628842 3.625493 2.763256 3.692073 18 C 2.552571 6.282287 10.028595 4.436455 5.691393 19 C 6.573569 2.343152 2.354167 4.888676 4.563153 20 C 7.452721 4.123820 2.364153 4.155882 4.696654 21 C 6.043843 3.891240 6.169316 4.229990 1.347036 22 C 1.723907 6.040118 10.205475 5.188681 5.935183 23 C 7.538890 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661891 11.190082 5.228085 6.633065 25 C 7.157807 5.454144 6.714375 4.048761 2.101147 26 C 4.723134 8.749472 12.494527 6.593931 7.748264 27 C 4.999919 8.098059 11.140030 4.952451 6.722844 28 C 6.100978 10.027495 13.602920 7.517239 8.763847 29 C 6.319791 9.462557 12.364671 6.121303 7.868137 30 C 6.794779 10.355486 13.551027 7.320237 8.823942 31 C 8.222167 11.747900 14.813725 8.545756 10.058596 32 H 2.777856 2.337679 6.100741 3.316645 4.136354 33 H 3.336623 3.898413 7.469136 2.614649 2.077559 34 H 3.494414 2.318415 6.360259 3.368771 2.063773 35 H 4.399848 4.957359 6.961890 2.559011 5.235910 36 H 4.789116 3.901160 5.475293 3.133579 5.219700 37 H 3.803843 4.597112 7.096130 3.870606 5.975614 38 H 5.272888 4.631051 6.426239 0.978399 2.457066 39 H 6.527016 4.507273 4.507546 2.343957 3.879364 40 H 6.968253 2.577459 2.617556 5.860229 5.266532 41 H 8.408996 5.207403 2.604791 4.775305 5.487055 42 H 5.952650 3.519913 6.183388 4.903519 2.135528 43 H 2.455670 6.854373 11.166171 6.236404 6.769664 44 H 8.089801 6.457506 7.224789 4.645813 3.142778 45 H 4.452008 8.718885 12.727503 7.087140 7.985820 46 H 4.934353 7.488279 10.224790 4.034744 6.087033 47 H 6.797184 10.879845 14.592186 8.552336 9.659764 48 H 7.142860 9.942259 12.487137 6.276042 8.178553 6 7 8 9 10 6 N 0.000000 7 N 5.101290 0.000000 8 N 6.974970 2.262447 0.000000 9 N 7.636445 10.688989 12.666581 0.000000 10 C 3.249708 3.008352 4.536093 10.423180 0.000000 11 C 2.506941 4.489811 5.987141 10.084982 1.572232 12 C 3.593837 2.448668 3.626175 10.459072 1.555469 13 C 4.698876 3.474834 4.471430 11.875604 1.542526 14 C 3.052687 5.432856 7.086015 10.151949 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544616 4.370891 4.767495 12.972994 2.584768 17 C 5.536455 3.757173 4.790464 12.280573 2.561106 18 C 1.385119 6.021699 7.786176 6.883047 4.476037 19 C 6.879759 5.300403 5.331533 14.276350 3.879307 20 C 6.873993 4.792094 5.348413 13.639895 3.858975 21 C 6.070582 2.209495 1.328061 12.275476 3.633183 22 C 2.321367 6.534387 8.006385 7.792701 4.860379 23 C 7.429730 5.449900 5.579597 14.555776 4.346155 24 C 2.464433 6.720874 8.614639 5.408941 5.583089 25 C 6.411234 1.326983 1.359063 11.710395 4.165201 26 C 3.758671 7.885063 9.662608 4.843258 6.870406 27 C 2.843774 6.536481 8.612787 4.844146 5.649514 28 C 4.896220 8.738889 10.580946 3.518758 7.971239 29 C 4.232023 7.538944 9.627726 3.519051 6.941988 30 C 5.092828 8.590100 10.571205 2.595956 8.009490 31 C 6.490291 9.717841 11.701887 1.164489 9.328340 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966678 2.749196 4.169571 9.484522 2.168089 34 H 4.085266 3.319464 3.931727 11.151894 2.198917 35 H 2.834814 5.341043 7.231891 9.378904 2.853410 36 H 4.090485 5.570072 7.054906 11.121925 2.787612 37 H 3.281534 6.433132 8.042043 10.193347 3.518978 38 H 3.805095 1.944404 4.082465 9.747826 1.947731 39 H 5.318909 3.593494 5.007873 11.589143 2.725854 40 H 7.606417 6.136430 5.890853 15.110445 4.740165 41 H 7.619189 5.363086 5.929087 14.056082 4.728893 42 H 6.425832 3.239006 2.155218 12.888966 4.038630 43 H 3.364625 7.402670 8.758679 7.761537 5.882691 44 H 7.113722 2.106051 2.154512 11.860337 5.001750 45 H 4.121717 8.288580 9.906663 5.643005 7.159410 46 H 2.464378 5.815606 7.977339 5.660483 4.876057 47 H 5.861616 9.677630 11.439517 3.502090 8.946722 48 H 4.859187 7.682210 9.833279 3.502692 7.268420 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545070 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831435 4.512417 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486897 5.952199 4.305138 2.232438 19 C 4.455766 4.424702 2.458295 4.854016 5.852998 20 C 4.770966 4.823807 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642250 6.243876 4.770227 2.452324 23 C 5.093871 5.107563 2.803684 5.201159 6.559783 24 C 4.962639 5.601504 7.088127 5.364982 3.598132 25 C 5.687576 3.498744 4.298504 6.632311 6.185606 26 C 6.197884 6.732930 8.383786 6.648942 4.749554 27 C 5.245003 5.860725 7.107168 5.410843 4.137896 28 C 7.392023 7.861222 9.489609 7.728446 5.999388 29 C 6.610250 7.125615 8.378062 6.688195 5.526299 30 C 7.576646 8.040153 9.494509 7.752502 6.331614 31 C 8.953595 9.362294 10.795232 9.062167 7.744693 32 H 1.093029 2.828542 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480847 4.169038 2.592963 34 H 2.786101 1.089042 2.835047 4.261512 3.162506 35 H 2.176583 4.217782 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718190 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433495 5.623898 6.488115 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137631 2.884464 3.975135 6.451676 5.662635 43 H 4.967916 5.527920 7.248501 5.805893 3.511769 44 H 6.536394 4.482737 5.100488 7.351443 7.021579 45 H 6.385558 6.903465 8.649487 6.957769 4.881149 46 H 4.593811 5.273574 6.268034 4.647676 3.731522 47 H 8.330714 8.757258 10.470522 8.704486 6.895203 48 H 7.070851 7.558953 8.626755 7.013490 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831797 4.349237 6.861152 4.598268 5.043217 22 C 6.704185 7.352442 1.374919 8.056453 8.617496 23 C 2.371193 2.391565 8.696389 1.389575 1.388641 24 C 7.955762 7.851857 1.474287 9.310647 9.222797 25 C 4.977848 4.408670 7.281855 5.662629 5.154034 26 C 9.169203 9.211057 2.517354 10.538339 10.579048 27 C 8.161402 7.638318 2.491395 9.467601 9.012802 28 C 10.367279 10.208167 3.789832 11.729519 11.589776 29 C 9.483913 8.808354 3.773553 10.773683 10.173391 30 C 10.516308 10.035228 4.287114 11.844350 11.413244 31 C 11.863630 11.254690 5.718565 13.177654 12.623595 32 H 2.750826 3.875435 4.322200 3.984551 4.844172 33 H 4.150742 4.513162 3.658231 5.485831 5.770678 34 H 2.899363 4.129815 4.834602 4.175188 5.123725 35 H 4.566083 3.870115 4.130722 5.587193 5.018635 36 H 3.364527 3.039548 5.372606 4.150366 3.879087 37 H 4.545204 4.663272 4.312776 5.510253 5.607774 38 H 4.046135 2.921406 4.972801 5.106175 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831610 7.138392 4.449291 5.403004 43 H 7.626120 8.394136 2.219608 8.966698 9.645444 44 H 5.868163 4.968286 7.983485 6.453226 5.624267 45 H 9.290630 9.600257 2.749768 10.661850 10.942290 46 H 7.405219 6.684981 2.681093 8.666571 8.047466 47 H 11.295345 11.235379 4.663590 12.666274 12.615805 48 H 9.823198 8.890537 4.640219 11.058989 10.223091 21 22 23 24 25 21 C 0.000000 22 C 6.943270 0.000000 23 C 5.129682 8.899950 0.000000 24 C 7.838018 2.544384 9.852490 0.000000 25 C 2.099180 7.726624 5.714472 7.954217 0.000000 26 C 8.876111 3.033919 11.155526 1.407321 9.063340 27 C 8.000329 3.787478 9.818086 1.406715 7.760742 28 C 9.906643 4.420349 12.263337 2.432154 9.877701 29 C 9.127233 4.971492 11.055108 2.432734 8.692500 30 C 10.027270 5.233430 12.225316 2.812986 9.714665 31 C 11.248510 6.641164 13.498374 4.244452 10.783623 32 H 4.989889 4.226943 4.861118 5.705576 6.084144 33 H 3.204544 3.880082 6.150116 4.678318 3.884411 34 H 2.655032 4.679129 5.114106 6.091206 4.152810 35 H 6.455541 4.891357 5.748528 4.940847 6.582662 36 H 6.208012 5.794531 4.341526 6.430583 6.653009 37 H 7.054594 4.629052 5.957301 5.383808 7.647054 38 H 3.702295 5.725616 5.152571 5.655940 3.169702 39 H 4.720240 7.343985 3.376347 7.484870 4.334143 40 H 5.112842 8.550705 2.165300 10.020199 6.412493 41 H 5.821095 9.491519 2.147115 9.899187 5.615938 42 H 1.080713 7.014688 5.213794 8.231837 3.158037 43 H 7.690944 1.079840 9.873144 2.951873 8.542330 44 H 3.144049 8.542336 6.316775 8.513398 1.081193 45 H 9.029452 2.735682 11.396966 2.167909 9.443805 46 H 7.406754 4.055218 8.918772 2.150463 7.063025 47 H 10.753448 5.077854 13.250807 3.414150 10.784081 48 H 9.450973 5.912808 11.208763 3.414996 8.789818 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831094 6.161126 8.101633 7.543376 8.420598 33 H 5.753376 4.995567 6.856364 6.231914 7.069861 34 H 7.117293 6.552363 8.335869 7.857655 8.670668 35 H 6.285434 4.731425 7.230518 5.922929 7.081690 36 H 7.730897 6.403195 8.795759 7.649535 8.767171 37 H 6.553118 5.577951 7.656463 6.836742 7.786985 38 H 6.978608 5.312450 7.832363 6.385497 7.580143 39 H 8.873593 7.092235 9.763112 8.169791 9.456229 40 H 11.188908 10.285993 12.429045 11.619615 12.634084 41 H 11.280998 9.559280 12.219606 10.642892 11.935722 42 H 9.202521 8.554653 10.313671 9.738123 10.564751 43 H 2.923182 4.331270 4.262511 5.333442 5.311710 44 H 9.619383 8.170171 10.320389 8.978570 10.031486 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.388001 3.254227 0.000000 34 H 10.031713 2.624921 1.777967 0.000000 35 H 8.326674 3.063760 4.292388 4.775776 0.000000 36 H 10.050891 2.499894 4.736986 4.549432 1.775352 37 H 9.100962 2.477841 4.869308 4.902259 1.773629 38 H 8.746641 4.050811 2.622612 3.475646 3.514378 39 H 10.606825 4.337681 4.556466 4.591449 3.577254 40 H 13.994228 4.506889 6.160144 4.655519 6.453016 41 H 13.083705 5.824213 6.625322 6.122685 5.582493 42 H 11.832448 4.954355 3.585759 2.555315 6.887786 43 H 6.648929 5.159687 4.729038 5.469901 5.943500 44 H 11.001895 7.016997 4.781212 5.205404 7.182445 45 H 4.589113 6.864606 5.939467 7.127753 6.753360 46 H 4.603601 5.596116 4.530058 6.059632 3.866656 47 H 2.682143 8.978489 7.733256 9.167105 8.252064 48 H 2.681941 8.070451 6.730976 8.384478 6.132954 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017796 4.842553 0.000000 39 H 3.204611 4.743215 2.432626 0.000000 40 H 4.947194 6.149317 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793207 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380166 4.748017 43 H 6.824803 5.582209 6.726557 8.406935 9.393011 44 H 7.344171 8.397198 3.696318 4.729461 7.238349 45 H 8.043079 6.771881 7.496781 9.374306 11.223501 46 H 5.570204 4.956977 4.420003 6.082494 9.537644 47 H 9.782657 8.574254 8.855710 10.817166 13.327618 48 H 7.892487 7.243412 6.476808 8.145943 11.963066 41 42 43 44 45 41 H 0.000000 42 H 6.270304 0.000000 43 H 10.538325 7.690997 0.000000 44 H 5.901104 4.174042 9.359504 0.000000 45 H 11.715505 9.233827 2.257728 10.081936 0.000000 46 H 8.546775 8.023667 4.805732 7.449150 4.302888 47 H 13.267668 11.113332 4.708617 11.232666 2.452931 48 H 10.588959 10.150397 6.355240 8.958012 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690369 0.0620772 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2512100170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2860 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 594. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 2 cycles NFock= 2 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 0.000000661 -0.000003307 -0.000002374 2 9 0.000000417 -0.000002836 -0.000000860 3 9 -0.000000084 0.000000818 -0.000000195 4 8 -0.000000258 0.000001517 0.000000621 5 7 -0.000000221 -0.000001313 0.000003266 6 7 0.000000181 -0.000000106 -0.000001477 7 7 -0.000000462 0.000000319 0.000003993 8 7 -0.000000396 -0.000001564 0.000005735 9 7 -0.000000416 0.000003457 -0.000000007 10 6 0.000000023 -0.000000064 0.000000102 11 6 0.000000288 -0.000000498 -0.000001791 12 6 0.000000064 -0.000001604 0.000001442 13 6 -0.000000051 0.000000167 -0.000000002 14 6 0.000000214 0.000001092 -0.000003111 15 6 0.000000309 -0.000001103 -0.000001795 16 6 0.000000224 -0.000001247 -0.000000285 17 6 -0.000000272 0.000001811 0.000000341 18 6 0.000000363 -0.000001019 -0.000001648 19 6 0.000000202 -0.000001044 -0.000000494 20 6 -0.000000281 0.000002054 0.000000296 21 6 -0.000000249 -0.000002207 0.000004226 22 6 0.000000582 -0.000002773 -0.000002103 23 6 -0.000000080 0.000000609 -0.000000136 24 6 0.000000168 -0.000000086 -0.000001300 25 6 -0.000000665 0.000000068 0.000005620 26 6 0.000000225 -0.000000940 -0.000001514 27 6 -0.000000123 0.000001682 -0.000000702 28 6 0.000000122 -0.000000052 -0.000001105 29 6 -0.000000334 0.000002606 -0.000000425 30 6 -0.000000152 0.000001763 -0.000000648 31 6 -0.000000297 0.000002690 -0.000000277 32 1 0.000000459 -0.000001599 -0.000002288 33 1 0.000000039 -0.000001620 0.000001540 34 1 0.000000242 -0.000002853 0.000000990 35 1 0.000000020 0.000002220 -0.000002682 36 1 0.000000163 0.000001506 -0.000003166 37 1 0.000000404 0.000000723 -0.000004442 38 1 -0.000000426 0.000001620 0.000001932 39 1 -0.000000437 0.000002913 0.000000696 40 1 0.000000361 -0.000002166 -0.000000836 41 1 -0.000000487 0.000003324 0.000000585 42 1 0.000000036 -0.000003577 0.000003785 43 1 0.000000737 -0.000003771 -0.000002284 44 1 -0.000000865 0.000001047 0.000006608 45 1 0.000000513 -0.000002302 -0.000001926 46 1 -0.000000221 0.000002351 -0.000000586 47 1 0.000000253 -0.000000693 -0.000001330 48 1 -0.000000494 0.000003987 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006608 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000015 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 Trust test= 0.00D+00 RLast= 8.70D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00050 0.00238 0.00295 0.00326 0.00525 Eigenvalues --- 0.00707 0.00963 0.01397 0.01413 0.01472 Eigenvalues --- 0.01736 0.01748 0.01884 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02118 0.02130 Eigenvalues --- 0.02131 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02262 0.02401 Eigenvalues --- 0.02445 0.02565 0.02919 0.03767 0.04299 Eigenvalues --- 0.04787 0.04904 0.05322 0.05505 0.05602 Eigenvalues --- 0.05620 0.05782 0.05855 0.06374 0.07101 Eigenvalues --- 0.07957 0.08293 0.08340 0.09404 0.12681 Eigenvalues --- 0.14152 0.15040 0.15646 0.15985 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16010 0.16023 Eigenvalues --- 0.16031 0.16064 0.16138 0.16338 0.17047 Eigenvalues --- 0.17882 0.18879 0.19559 0.19968 0.21976 Eigenvalues --- 0.22430 0.22748 0.23012 0.23930 0.24003 Eigenvalues --- 0.24139 0.24342 0.24834 0.24955 0.24995 Eigenvalues --- 0.25095 0.25584 0.25774 0.26091 0.26278 Eigenvalues --- 0.27304 0.27945 0.28529 0.28859 0.30425 Eigenvalues --- 0.31164 0.31752 0.33277 0.34253 0.34428 Eigenvalues --- 0.34538 0.34663 0.34699 0.34829 0.35112 Eigenvalues --- 0.35332 0.35435 0.35461 0.35537 0.35608 Eigenvalues --- 0.35644 0.35662 0.35730 0.35915 0.36111 Eigenvalues --- 0.36283 0.40682 0.41115 0.41288 0.41506 Eigenvalues --- 0.42017 0.42512 0.43923 0.44344 0.45154 Eigenvalues --- 0.45664 0.46164 0.46284 0.46928 0.47120 Eigenvalues --- 0.47169 0.48070 0.48775 0.49392 0.50572 Eigenvalues --- 0.51235 0.53177 0.53712 0.54796 0.59323 Eigenvalues --- 0.62865 0.63328 1.25498 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.58302495D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.95288983D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003984 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 0.00000 0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 -0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 -0.00000 0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97109 -0.00000 0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R25 2.64668 0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 0.00000 0.00000 0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 -0.00000 0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62211 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 -0.00000 0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 0.00000 0.00000 0.00000 2.04681 R47 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 0.00000 0.00000 0.00000 0.00000 2.70508 A1 1.55793 0.00000 0.00000 0.00000 0.00000 1.55793 A2 1.87564 -0.00000 0.00000 -0.00000 -0.00000 1.87564 A3 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A4 1.90665 -0.00000 0.00000 -0.00000 -0.00000 1.90665 A5 2.27512 0.00000 0.00000 0.00000 0.00000 2.27512 A6 1.96261 0.00000 0.00000 -0.00000 -0.00000 1.96261 A7 1.79287 -0.00000 0.00000 -0.00000 -0.00000 1.79287 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93049 0.00000 0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91033 -0.00000 0.00000 -0.00000 -0.00000 1.91033 A14 1.92814 -0.00000 0.00000 0.00000 0.00000 1.92814 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.97973 0.00000 0.00000 0.00000 0.00000 1.97973 A17 1.85175 0.00000 0.00000 0.00000 0.00000 1.85175 A18 1.91836 0.00000 0.00000 -0.00000 -0.00000 1.91836 A19 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A20 1.86906 -0.00000 0.00000 0.00000 0.00000 1.86906 A21 1.95458 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-4.542568D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779944 2.571988 2 9 0 -3.577648 -1.138810 1.743282 3 9 0 -7.049569 -1.127801 -1.420190 4 8 0 -0.882455 0.273916 -1.280067 5 7 0 -2.121935 2.064590 0.711934 6 7 0 1.551454 -1.020813 0.240456 7 7 0 -1.799096 2.770807 -0.408034 8 7 0 -3.447306 3.818490 0.734083 9 7 0 8.667667 0.998197 -1.656489 10 6 0 -1.573597 -0.217640 -0.146268 11 6 0 -0.893231 -1.575707 0.259524 12 6 0 -1.442873 0.809693 1.014328 13 6 0 -3.058479 -0.466946 -0.481465 14 6 0 -0.817690 -2.546805 -0.933179 15 6 0 0.479780 -1.401762 0.870068 16 6 0 -3.987514 -0.910657 0.465090 17 6 0 -3.547714 -0.259661 -1.777328 18 6 0 2.665923 -0.992446 1.062471 19 6 0 -5.327038 -1.140316 0.184438 20 6 0 -4.884690 -0.476035 -2.111360 21 6 0 -3.104834 2.705824 1.373171 22 6 0 2.426155 -1.373416 2.361615 23 6 0 -5.752074 -0.912959 -1.118855 24 6 0 3.960955 -0.571666 0.497354 25 6 0 -2.625161 3.807581 -0.348049 26 6 0 5.140722 -0.578217 1.264595 27 6 0 4.032396 -0.149733 -0.842689 28 6 0 6.350643 -0.176112 0.717128 29 6 0 5.237588 0.254341 -1.401624 30 6 0 6.408258 0.244512 -0.624007 31 6 0 7.654130 0.659983 -1.193467 32 1 0 -1.532853 -2.017386 1.027974 33 1 0 -0.384380 1.023911 1.174688 34 1 0 -1.873932 0.421708 1.936103 35 1 0 -0.168616 -2.145201 -1.712308 36 1 0 -1.810701 -2.718066 -1.355578 37 1 0 -0.414630 -3.508503 -0.604768 38 1 0 -1.072459 1.231314 -1.347538 39 1 0 -2.850938 0.073434 -2.536656 40 1 0 -6.007282 -1.482459 0.954563 41 1 0 -5.250659 -0.312068 -3.118259 42 1 0 -3.526625 2.336864 2.297239 43 1 0 3.115651 -1.435943 3.190314 44 1 0 -2.626684 4.576440 -1.108202 45 1 0 5.120321 -0.902758 2.299041 46 1 0 3.127597 -0.142404 -1.438038 47 1 0 7.252185 -0.186737 1.319579 48 1 0 5.278706 0.578179 -2.435833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466411 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665609 4.289581 6.325958 0.000000 5 N 5.154571 3.666681 6.246510 2.951422 0.000000 6 N 2.575306 5.346035 8.760524 3.148369 4.820351 7 N 6.013317 4.803801 6.617482 2.799131 1.362826 8 N 7.242688 5.060661 6.487140 4.816561 2.198468 9 N 9.384243 12.886931 15.862132 9.584942 11.097843 10 C 3.910840 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742109 2.980822 6.412161 2.421854 1.458539 13 C 5.065557 2.381268 4.152919 2.433459 2.951269 14 C 3.921278 4.094296 6.409919 2.842709 5.066795 15 C 1.766468 4.158651 7.874734 3.047403 4.336995 16 C 5.269989 1.361550 3.602446 3.753688 3.520428 17 C 6.310293 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282285 10.028595 4.436456 5.691391 19 C 6.573570 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696656 21 C 6.043852 3.891239 6.169318 4.229990 1.347036 22 C 1.723907 6.040118 10.205475 5.188685 5.935188 23 C 7.538891 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661888 11.190081 5.228083 6.633057 25 C 7.157816 5.454144 6.714378 4.048761 2.101147 26 C 4.723134 8.749479 12.494531 6.593944 7.748293 27 C 4.999919 8.098043 11.140021 4.952427 6.722787 28 C 6.100978 10.027500 13.602924 7.517248 8.763866 29 C 6.319790 9.462541 12.364663 6.121281 7.868081 30 C 6.794778 10.355480 13.551025 7.320231 8.823923 31 C 8.222166 11.747893 14.813721 8.545749 10.058574 32 H 2.777856 2.337680 6.100739 3.316646 4.136354 33 H 3.336633 3.898413 7.469137 2.614650 2.077559 34 H 3.494422 2.318414 6.360259 3.368771 2.063773 35 H 4.399844 4.957361 6.961893 2.559009 5.235909 36 H 4.789113 3.901165 5.475295 3.133576 5.219700 37 H 3.803836 4.597116 7.096131 3.870605 5.975614 38 H 5.272894 4.631051 6.426239 0.978399 2.457066 39 H 6.527018 4.507273 4.507546 2.343957 3.879366 40 H 6.968254 2.577459 2.617555 5.860229 5.266531 41 H 8.408998 5.207403 2.604791 4.775305 5.487057 42 H 5.952660 3.519911 6.183390 4.903520 2.135528 43 H 2.455671 6.854374 11.166172 6.236407 6.769668 44 H 8.089810 6.457505 7.224792 4.645813 3.142778 45 H 4.452007 8.718902 12.727511 7.087164 7.985883 46 H 4.934352 7.488253 10.224776 4.034699 6.086936 47 H 6.797184 10.879855 14.592193 8.552352 9.659805 48 H 7.142859 9.942236 12.487124 6.276008 8.178468 6 7 8 9 10 6 N 0.000000 7 N 5.101284 0.000000 8 N 6.974963 2.262447 0.000000 9 N 7.636445 10.688962 12.666548 0.000000 10 C 3.249705 3.008352 4.536093 10.423172 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572231 12 C 3.593831 2.448668 3.626175 10.459054 1.555469 13 C 4.698874 3.474835 4.471431 11.875598 1.542526 14 C 3.052689 5.432856 7.086015 10.151957 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544615 4.370892 4.767495 12.972988 2.584768 17 C 5.536454 3.757175 4.790467 12.280568 2.561106 18 C 1.385119 6.021698 7.786174 6.883047 4.476036 19 C 6.879758 5.300404 5.331535 14.276345 3.879307 20 C 6.873992 4.792096 5.348416 13.639891 3.858975 21 C 6.070575 2.209495 1.328061 12.275447 3.633184 22 C 2.321367 6.534392 8.006390 7.792700 4.860382 23 C 7.429729 5.449901 5.579600 14.555771 4.346155 24 C 2.464433 6.720866 8.614629 5.408941 5.583086 25 C 6.411227 1.326983 1.359063 11.710363 4.165202 26 C 3.758670 7.885094 9.662644 4.843258 6.870417 27 C 2.843776 6.536419 8.612719 4.844146 5.649493 28 C 4.896219 8.738911 10.580970 3.518758 7.971245 29 C 4.232024 7.538881 9.627657 3.519051 6.941968 30 C 5.092828 8.590080 10.571181 2.595956 8.009484 31 C 6.490291 9.717817 11.701858 1.164489 9.328332 32 H 3.335609 5.005976 6.148898 10.970446 2.149323 33 H 2.966671 2.749195 4.169571 9.484502 2.168089 34 H 4.085260 3.319464 3.931728 11.151877 2.198917 35 H 2.834815 5.341042 7.231891 9.378911 2.853410 36 H 4.090486 5.570071 7.054907 11.121932 2.787612 37 H 3.281538 6.433131 8.042044 10.193360 3.518978 38 H 3.805091 1.944404 4.082465 9.747812 1.947731 39 H 5.318908 3.593497 5.007877 11.589139 2.725854 40 H 7.606415 6.136430 5.890853 15.110440 4.740165 41 H 7.619188 5.363089 5.929091 14.056079 4.728894 42 H 6.425825 3.239007 2.155218 12.888939 4.038630 43 H 3.364625 7.402674 8.758683 7.761535 5.882693 44 H 7.113716 2.106051 2.154512 11.860303 5.001751 45 H 4.121713 8.288646 9.906740 5.643006 7.159431 46 H 2.464381 5.815497 7.977226 5.660483 4.876018 47 H 5.861615 9.677675 11.439569 3.502090 8.946736 48 H 4.859188 7.682113 9.833171 3.502692 7.268389 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831437 4.512417 17 C 3.595418 3.656121 1.400564 3.660143 4.953162 18 C 3.694928 4.486895 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854018 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206724 21 C 4.945999 2.546802 3.675363 6.175790 5.474928 22 C 3.934213 4.642254 6.243877 4.770225 2.452324 23 C 5.093871 5.107564 2.803684 5.201160 6.559782 24 C 4.962639 5.601497 7.088124 5.364984 3.598132 25 C 5.687576 3.498745 4.298505 6.632311 6.185606 26 C 6.197882 6.732952 8.383794 6.648927 4.749553 27 C 5.245005 5.860681 7.107152 5.410867 4.137897 28 C 7.392021 7.861236 9.489615 7.728435 5.999387 29 C 6.610251 7.125573 8.378047 6.688217 5.526300 30 C 7.576646 8.040139 9.494504 7.752507 6.331613 31 C 8.953595 9.362277 10.795226 9.062173 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217781 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718192 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809302 3.776283 39 H 3.790898 3.890271 2.135157 3.683868 4.987550 40 H 5.161909 5.107971 3.433495 5.623901 6.488115 41 H 5.656269 5.730258 3.432539 5.424006 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662634 43 H 4.967916 5.527923 7.248502 5.805891 3.511769 44 H 6.536394 4.482737 5.100489 7.351443 7.021579 45 H 6.385553 6.903512 8.649503 6.957738 4.881146 46 H 4.593814 5.273498 6.268006 4.647722 3.731523 47 H 8.330711 8.757287 10.470533 8.704466 6.895202 48 H 7.070854 7.558891 8.626731 7.013526 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762592 1.394954 8.206804 2.430562 0.000000 21 C 3.831797 4.349240 6.861149 4.598268 5.043220 22 C 6.704185 7.352443 1.374919 8.056453 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955760 7.851856 1.474287 9.310645 9.222796 25 C 4.977848 4.408673 7.281853 5.662630 5.154037 26 C 9.169210 9.211064 2.517354 10.538344 10.579054 27 C 8.161387 7.638305 2.491395 9.467590 9.012791 28 C 10.367284 10.208172 3.789832 11.729522 11.589780 29 C 9.483899 8.808342 3.773553 10.773671 10.173381 30 C 10.516303 10.035225 4.287114 11.844345 11.413241 31 C 11.863625 11.254686 5.718565 13.177649 12.623591 32 H 2.750826 3.875433 4.322200 3.984550 4.844170 33 H 4.150742 4.513163 3.658228 5.485831 5.770679 34 H 2.899363 4.129816 4.834599 4.175188 5.123725 35 H 4.566086 3.870116 4.130721 5.587196 5.018636 36 H 3.364531 3.039547 5.372606 4.150370 3.879087 37 H 4.545206 4.663271 4.312776 5.510255 5.607773 38 H 4.046135 2.921406 4.972801 5.106176 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416576 41 H 3.846327 2.168147 8.978513 3.405824 1.083819 42 H 3.757071 4.831612 7.138389 4.449291 5.403006 43 H 7.626121 8.394137 2.219608 8.966698 9.645445 44 H 5.868164 4.968289 7.983483 6.453227 5.624271 45 H 9.290645 9.600270 2.749767 10.661861 10.942301 46 H 7.405195 6.684957 2.681093 8.666551 8.047447 47 H 11.295355 11.235389 4.663590 12.666282 12.615814 48 H 9.823177 8.890517 4.640219 11.058972 10.223075 21 22 23 24 25 21 C 0.000000 22 C 6.943274 0.000000 23 C 5.129684 8.899950 0.000000 24 C 7.838009 2.544383 9.852489 0.000000 25 C 2.099180 7.726629 5.714475 7.954209 0.000000 26 C 8.876143 3.033920 11.155531 1.407321 9.063375 27 C 8.000268 3.787477 9.818076 1.406715 7.760674 28 C 9.906664 4.420349 12.263341 2.432154 9.877726 29 C 9.127171 4.971490 11.055098 2.432734 8.692430 30 C 10.027248 5.233429 12.225313 2.812986 9.714642 31 C 11.248485 6.641163 13.498370 4.244452 10.783595 32 H 4.989890 4.226943 4.861116 5.705576 6.084145 33 H 3.204544 3.880087 6.150117 4.678310 3.884411 34 H 2.655033 4.679132 5.114106 6.091198 4.152810 35 H 6.455541 4.891354 5.748531 4.940848 6.582661 36 H 6.208014 5.794529 4.341528 6.430584 6.653009 37 H 7.054594 4.629048 5.957302 5.383812 7.647054 38 H 3.702295 5.725621 5.152572 5.655936 3.169702 39 H 4.720242 7.343987 3.376347 7.484868 4.334147 40 H 5.112842 8.550705 2.165300 10.020197 6.412494 41 H 5.821098 9.491520 2.147115 9.899186 5.615943 42 H 1.080713 7.014692 5.213795 8.231828 3.158037 43 H 7.690947 1.079840 9.873144 2.951872 8.542334 44 H 3.144050 8.542341 6.316777 8.513389 1.081193 45 H 9.029522 2.735683 11.396976 2.167909 9.443879 46 H 7.406652 4.055216 8.918754 2.150463 7.062909 47 H 10.753493 5.077855 13.250815 3.414150 10.784132 48 H 9.450880 5.912807 11.208747 3.414996 8.789709 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831091 6.161129 8.101632 7.543378 8.420598 33 H 5.753403 4.995514 6.856380 6.231865 7.069844 34 H 7.117313 6.552323 8.335882 7.857617 8.670654 35 H 6.285417 4.731451 7.230506 5.922952 7.081695 36 H 7.730883 6.403216 8.795748 7.649556 8.767175 37 H 6.553093 5.577991 7.656446 6.836778 7.786995 38 H 6.978628 5.312410 7.832377 6.385459 7.580132 39 H 8.873600 7.092221 9.763118 8.169778 9.456226 40 H 11.188913 10.285981 12.429048 11.619604 12.634079 41 H 11.281004 9.559272 12.219611 10.642884 11.935721 42 H 9.202551 8.554596 10.313691 9.738065 10.564730 43 H 2.923183 4.331267 4.262511 5.333439 5.311708 44 H 9.619420 8.170101 10.320416 8.978497 10.031462 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414553 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387982 3.254228 0.000000 34 H 10.031697 2.624921 1.777967 0.000000 35 H 8.326680 3.063760 4.292385 4.775775 0.000000 36 H 10.050897 2.499894 4.736985 4.549433 1.775352 37 H 9.100974 2.477841 4.869307 4.902259 1.773630 38 H 8.746628 4.050811 2.622612 3.475646 3.514377 39 H 10.606821 4.337679 4.556467 4.591449 3.577253 40 H 13.994223 4.506889 6.160144 4.655519 6.453019 41 H 13.083703 5.824211 6.625323 6.122686 5.582494 42 H 11.832423 4.954357 3.585759 2.555315 6.887786 43 H 6.648927 5.159688 4.729042 5.469904 5.943497 44 H 11.001865 7.016998 4.781211 5.205404 7.182444 45 H 4.589113 6.864600 5.939524 7.127798 6.753328 46 H 4.603601 5.596121 4.529968 6.059566 3.866709 47 H 2.682143 8.978486 7.733290 9.167132 8.252043 48 H 2.681941 8.070456 6.730905 8.384422 6.132993 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842552 0.000000 39 H 3.204607 4.743212 2.432627 0.000000 40 H 4.947198 6.149319 6.084137 4.957008 0.000000 41 H 4.552931 6.318387 4.793208 2.499107 4.304669 42 H 6.468368 7.230108 4.530957 5.380168 4.748017 43 H 6.824802 5.582206 6.726560 8.406936 9.393011 44 H 7.344171 8.397198 3.696318 4.729464 7.238350 45 H 8.043050 6.771831 7.496820 9.374320 11.223512 46 H 5.570244 4.957049 4.419927 6.082468 9.537626 47 H 9.782638 8.574223 8.855736 10.817177 13.327626 48 H 7.892520 7.243469 6.476748 8.145921 11.963049 41 42 43 44 45 41 H 0.000000 42 H 6.270307 0.000000 43 H 10.538326 7.691000 0.000000 44 H 5.901109 4.174042 9.359508 0.000000 45 H 11.715514 9.233895 2.257732 10.082013 0.000000 46 H 8.546760 8.023573 4.805728 7.449029 4.302888 47 H 13.267676 11.113376 4.708618 11.232721 2.452932 48 H 10.588946 10.150310 6.355236 8.957895 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2514928837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000002 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2796 2543. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1651 1449. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 3 cycles NFock= 3 Conv=0.95D-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 0.000000763 -0.000003278 -0.000002260 2 9 0.000000494 -0.000002880 -0.000000620 3 9 -0.000000098 0.000000816 -0.000000200 4 8 -0.000000309 0.000001628 0.000000726 5 7 -0.000000151 -0.000001045 0.000002996 6 7 0.000000172 -0.000000074 -0.000001545 7 7 -0.000000670 0.000000007 0.000004461 8 7 -0.000000723 -0.000001274 0.000005863 9 7 -0.000000459 0.000003437 0.000000014 10 6 -0.000000148 -0.000000023 0.000000063 11 6 0.000000193 -0.000000499 -0.000001878 12 6 -0.000000048 -0.000001426 0.000001417 13 6 0.000000011 0.000000137 0.000000029 14 6 0.000000190 0.000001115 -0.000003082 15 6 0.000000451 -0.000001113 -0.000001863 16 6 0.000000217 -0.000001132 -0.000000797 17 6 -0.000000194 0.000001788 0.000000552 18 6 0.000000109 -0.000001068 -0.000001561 19 6 0.000000143 -0.000001059 -0.000000521 20 6 -0.000000297 0.000002052 0.000000313 21 6 0.000000094 -0.000002684 0.000004191 22 6 0.000000567 -0.000002823 -0.000002061 23 6 -0.000000013 0.000000600 -0.000000049 24 6 0.000000095 -0.000000100 -0.000001256 25 6 -0.000000352 -0.000000009 0.000005336 26 6 0.000000506 -0.000000889 -0.000001442 27 6 -0.000000116 0.000001727 -0.000000891 28 6 0.000000187 0.000000097 -0.000001449 29 6 -0.000000013 0.000002609 -0.000000334 30 6 -0.000000100 0.000001736 -0.000000550 31 6 -0.000000529 0.000002618 -0.000000181 32 1 0.000000471 -0.000001616 -0.000002273 33 1 0.000000013 -0.000001658 0.000001535 34 1 0.000000281 -0.000002844 0.000000990 35 1 0.000000020 0.000002210 -0.000002682 36 1 0.000000175 0.000001507 -0.000003167 37 1 0.000000417 0.000000701 -0.000004446 38 1 -0.000000386 0.000001553 0.000001895 39 1 -0.000000475 0.000002915 0.000000680 40 1 0.000000370 -0.000002166 -0.000000842 41 1 -0.000000481 0.000003331 0.000000579 42 1 -0.000000004 -0.000003553 0.000003814 43 1 0.000000678 -0.000003793 -0.000002300 44 1 -0.000000907 0.000001136 0.000006583 45 1 0.000000504 -0.000002277 -0.000001888 46 1 -0.000000278 0.000002305 -0.000000592 47 1 0.000000158 -0.000000676 -0.000001335 48 1 -0.000000526 0.000003935 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006583 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000368 RMS 0.000000067 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 41 DE= -1.36D-11 DEPred=-4.54D-12 R= 3.00D+00 Trust test= 3.00D+00 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00044 0.00237 0.00285 0.00342 0.00531 Eigenvalues --- 0.00705 0.00964 0.01390 0.01409 0.01469 Eigenvalues --- 0.01741 0.01747 0.01884 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02118 0.02130 Eigenvalues --- 0.02130 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02263 0.02402 Eigenvalues --- 0.02445 0.02575 0.02917 0.03766 0.04375 Eigenvalues --- 0.04788 0.04917 0.05335 0.05507 0.05620 Eigenvalues --- 0.05653 0.05813 0.05854 0.06386 0.07103 Eigenvalues --- 0.07926 0.08300 0.08349 0.09408 0.12710 Eigenvalues --- 0.14006 0.15088 0.15751 0.15987 0.15999 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16024 Eigenvalues --- 0.16034 0.16062 0.16140 0.16309 0.17022 Eigenvalues --- 0.17883 0.18917 0.19614 0.19998 0.21982 Eigenvalues --- 0.22434 0.22757 0.23109 0.23962 0.24013 Eigenvalues --- 0.24154 0.24356 0.24831 0.24992 0.24999 Eigenvalues --- 0.25110 0.25590 0.25774 0.26104 0.26294 Eigenvalues --- 0.27491 0.27999 0.28495 0.28861 0.30481 Eigenvalues --- 0.31213 0.31780 0.33184 0.34277 0.34429 Eigenvalues --- 0.34539 0.34649 0.34705 0.34836 0.35139 Eigenvalues --- 0.35367 0.35438 0.35460 0.35537 0.35615 Eigenvalues --- 0.35649 0.35658 0.35727 0.35923 0.36099 Eigenvalues --- 0.36249 0.40714 0.41036 0.41372 0.41837 Eigenvalues --- 0.42034 0.42523 0.43916 0.44099 0.45126 Eigenvalues --- 0.45687 0.46210 0.46335 0.46883 0.47109 Eigenvalues --- 0.47190 0.48164 0.48772 0.49339 0.50624 Eigenvalues --- 0.51253 0.53088 0.53773 0.54810 0.59452 Eigenvalues --- 0.62669 0.63478 1.25664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.87841641D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17015 0.82985 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003273 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 -0.00000 0.00000 3.33814 R2 3.25771 -0.00000 -0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 0.00000 -0.00000 0.00000 2.57296 R4 2.54970 0.00000 -0.00000 0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 -0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 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-3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D115 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D119 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D120 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 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=-3.250089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779945 2.571982 2 9 0 -3.577648 -1.138822 1.743276 3 9 0 -7.049568 -1.127795 -1.420198 4 8 0 -0.882455 0.273928 -1.280062 5 7 0 -2.121939 2.064587 0.711949 6 7 0 1.551455 -1.020813 0.240451 7 7 0 -1.799101 2.770811 -0.408014 8 7 0 -3.447313 3.818484 0.734108 9 7 0 8.667674 0.998178 -1.656494 10 6 0 -1.573597 -0.217636 -0.146267 11 6 0 -0.893230 -1.575705 0.259517 12 6 0 -1.442876 0.809689 1.014336 13 6 0 -3.058479 -0.466942 -0.481466 14 6 0 -0.817689 -2.546796 -0.933191 15 6 0 0.479781 -1.401762 0.870061 16 6 0 -3.987514 -0.910662 0.465085 17 6 0 -3.547714 -0.259648 -1.777328 18 6 0 2.665923 -0.992444 1.062467 19 6 0 -5.327038 -1.140320 0.184431 20 6 0 -4.884689 -0.476022 -2.111362 21 6 0 -3.104840 2.705815 1.373190 22 6 0 2.426154 -1.373416 2.361611 23 6 0 -5.752073 -0.912954 -1.118860 24 6 0 3.960957 -0.571666 0.497351 25 6 0 -2.625167 3.807584 -0.348024 26 6 0 5.140712 -0.578158 1.264611 27 6 0 4.032410 -0.149794 -0.842711 28 6 0 6.350634 -0.176059 0.717143 29 6 0 5.237604 0.254274 -1.401646 30 6 0 6.408263 0.244502 -0.624011 31 6 0 7.654136 0.659967 -1.193472 32 1 0 -1.532852 -2.017390 1.027964 33 1 0 -0.384383 1.023907 1.174698 34 1 0 -1.873935 0.421698 1.936108 35 1 0 -0.168615 -2.145188 -1.712319 36 1 0 -1.810700 -2.718056 -1.355591 37 1 0 -0.414627 -3.508496 -0.604786 38 1 0 -1.072461 1.231325 -1.347528 39 1 0 -2.850938 0.073453 -2.536653 40 1 0 -6.007282 -1.482469 0.954553 41 1 0 -5.250658 -0.312048 -3.118260 42 1 0 -3.526630 2.336849 2.297255 43 1 0 3.115649 -1.435948 3.190309 44 1 0 -2.626691 4.576448 -1.108172 45 1 0 5.120300 -0.902646 2.299073 46 1 0 3.127620 -0.142509 -1.438073 47 1 0 7.252167 -0.186638 1.319609 48 1 0 5.278732 0.578065 -2.435870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466409 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665606 4.289581 6.325958 0.000000 5 N 5.154564 3.666682 6.246510 2.951422 0.000000 6 N 2.575306 5.346037 8.760525 3.148370 4.820356 7 N 6.013310 4.803802 6.617481 2.799131 1.362825 8 N 7.242681 5.060662 6.487138 4.816561 2.198468 9 N 9.384243 12.886936 15.862134 9.584947 11.097860 10 C 3.910837 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397075 2.406567 3.868611 12 C 3.742102 2.980823 6.412160 2.421853 1.458539 13 C 5.065555 2.381268 4.152919 2.433459 2.951269 14 C 3.921281 4.094294 6.409919 2.842710 5.066795 15 C 1.766468 4.158651 7.874735 3.047402 4.336995 16 C 5.269987 1.361550 3.602446 3.753688 3.520428 17 C 6.310292 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282286 10.028595 4.436455 5.691391 19 C 6.573570 2.343152 2.354167 4.888676 4.563153 20 C 7.452721 4.123820 2.364153 4.155882 4.696654 21 C 6.043845 3.891240 6.169317 4.229990 1.347036 22 C 1.723907 6.040118 10.205475 5.188682 5.935184 23 C 7.538890 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661890 11.190082 5.228085 6.633062 25 C 7.157809 5.454144 6.714376 4.048761 2.101147 26 C 4.723135 8.749473 12.494528 6.593933 7.748267 27 C 4.999919 8.098055 11.140028 4.952446 6.722832 28 C 6.100978 10.027495 13.602921 7.517241 8.763848 29 C 6.319791 9.462554 12.364669 6.121298 7.868125 30 C 6.794779 10.355484 13.551027 7.320235 8.823936 31 C 8.222167 11.747898 14.813724 8.545754 10.058590 32 H 2.777856 2.337679 6.100741 3.316645 4.136354 33 H 3.336625 3.898413 7.469136 2.614650 2.077559 34 H 3.494416 2.318415 6.360259 3.368771 2.063773 35 H 4.399847 4.957360 6.961891 2.559010 5.235910 36 H 4.789115 3.901162 5.475294 3.133578 5.219700 37 H 3.803841 4.597113 7.096131 3.870606 5.975614 38 H 5.272889 4.631051 6.426239 0.978399 2.457066 39 H 6.527016 4.507273 4.507546 2.343957 3.879365 40 H 6.968253 2.577459 2.617556 5.860229 5.266532 41 H 8.408997 5.207403 2.604791 4.775304 5.487055 42 H 5.952652 3.519913 6.183389 4.903519 2.135528 43 H 2.455670 6.854373 11.166171 6.236405 6.769664 44 H 8.089803 6.457506 7.224790 4.645813 3.142778 45 H 4.452008 8.718888 12.727504 7.087144 7.985829 46 H 4.934353 7.488274 10.224787 4.034736 6.087014 47 H 6.797185 10.879846 14.592187 8.552338 9.659768 48 H 7.142859 9.942255 12.487134 6.276035 8.178535 6 7 8 9 10 6 N 0.000000 7 N 5.101288 0.000000 8 N 6.974968 2.262447 0.000000 9 N 7.636445 10.688981 12.666571 0.000000 10 C 3.249707 3.008352 4.536093 10.423178 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593835 2.448668 3.626175 10.459067 1.555469 13 C 4.698875 3.474834 4.471431 11.875602 1.542526 14 C 3.052688 5.432856 7.086015 10.151951 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544616 4.370891 4.767495 12.972993 2.584768 17 C 5.536455 3.757173 4.790465 12.280571 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476037 19 C 6.879759 5.300403 5.331534 14.276349 3.879307 20 C 6.873992 4.792094 5.348414 13.639894 3.858975 21 C 6.070579 2.209495 1.328061 12.275467 3.633184 22 C 2.321367 6.534388 8.006386 7.792701 4.860380 23 C 7.429729 5.449900 5.579598 14.555774 4.346155 24 C 2.464433 6.720871 8.614635 5.408941 5.583088 25 C 6.411232 1.326983 1.359063 11.710385 4.165201 26 C 3.758671 7.885066 9.662612 4.843258 6.870407 27 C 2.843775 6.536468 8.612772 4.844146 5.649510 28 C 4.896220 8.738890 10.580947 3.518758 7.971239 29 C 4.232024 7.538930 9.627711 3.519051 6.941984 30 C 5.092828 8.590094 10.571197 2.595956 8.009488 31 C 6.490291 9.717833 11.701878 1.164489 9.328338 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966676 2.749196 4.169571 9.484516 2.168089 34 H 4.085264 3.319464 3.931727 11.151889 2.198917 35 H 2.834815 5.341042 7.231891 9.378906 2.853410 36 H 4.090486 5.570071 7.054907 11.121927 2.787612 37 H 3.281535 6.433132 8.042044 10.193350 3.518978 38 H 3.805093 1.944404 4.082465 9.747822 1.947731 39 H 5.318909 3.593495 5.007874 11.589142 2.725854 40 H 7.606416 6.136430 5.890853 15.110444 4.740165 41 H 7.619188 5.363086 5.929089 14.056081 4.728893 42 H 6.425829 3.239006 2.155218 12.888958 4.038630 43 H 3.364625 7.402670 8.758679 7.761537 5.882692 44 H 7.113720 2.106051 2.154513 11.860327 5.001751 45 H 4.121716 8.288590 9.906674 5.643005 7.159413 46 H 2.464378 5.815585 7.977317 5.660483 4.876049 47 H 5.861616 9.677636 11.439523 3.502090 8.946724 48 H 4.859187 7.682190 9.833256 3.502692 7.268414 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512417 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486895 5.952198 4.305139 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823807 2.447792 4.713458 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642250 6.243876 4.770226 2.452324 23 C 5.093871 5.107563 2.803684 5.201159 6.559783 24 C 4.962639 5.601502 7.088126 5.364983 3.598132 25 C 5.687576 3.498744 4.298504 6.632311 6.185606 26 C 6.197884 6.732933 8.383787 6.648940 4.749554 27 C 5.245003 5.860715 7.107165 5.410847 4.137896 28 C 7.392023 7.861223 9.489610 7.728445 5.999387 29 C 6.610250 7.125606 8.378059 6.688200 5.526299 30 C 7.576646 8.040149 9.494507 7.752504 6.331614 31 C 8.953595 9.362289 10.795230 9.062168 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162506 35 H 2.176583 4.217782 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433495 5.623899 6.488115 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527920 7.248501 5.805893 3.511769 44 H 6.536394 4.482737 5.100488 7.351443 7.021579 45 H 6.385557 6.903472 8.649490 6.957764 4.881148 46 H 4.593811 5.273559 6.268028 4.647684 3.731522 47 H 8.330713 8.757261 10.470523 8.704483 6.895203 48 H 7.070852 7.558940 8.626750 7.013497 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762592 1.394954 8.206804 2.430562 0.000000 21 C 3.831798 4.349238 6.861150 4.598268 5.043218 22 C 6.704185 7.352442 1.374919 8.056453 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851857 1.474287 9.310646 9.222797 25 C 4.977848 4.408671 7.281854 5.662629 5.154035 26 C 9.169204 9.211058 2.517354 10.538339 10.579049 27 C 8.161399 7.638316 2.491395 9.467599 9.012800 28 C 10.367279 10.208167 3.789832 11.729519 11.589776 29 C 9.483910 8.808352 3.773553 10.773680 10.173389 30 C 10.516306 10.035227 4.287114 11.844348 11.413243 31 C 11.863629 11.254689 5.718565 13.177652 12.623594 32 H 2.750827 3.875434 4.322200 3.984551 4.844172 33 H 4.150742 4.513162 3.658229 5.485831 5.770678 34 H 2.899363 4.129816 4.834600 4.175188 5.123725 35 H 4.566084 3.870116 4.130722 5.587194 5.018635 36 H 3.364529 3.039548 5.372607 4.150368 3.879087 37 H 4.545205 4.663272 4.312777 5.510254 5.607774 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831611 7.138390 4.449292 5.403005 43 H 7.626120 8.394136 2.219608 8.966698 9.645444 44 H 5.868163 4.968287 7.983483 6.453226 5.624268 45 H 9.290633 9.600259 2.749768 10.661851 10.942292 46 H 7.405214 6.684976 2.681093 8.666567 8.047462 47 H 11.295346 11.235381 4.663590 12.666275 12.615806 48 H 9.823194 8.890534 4.640219 11.058986 10.223088 21 22 23 24 25 21 C 0.000000 22 C 6.943270 0.000000 23 C 5.129683 8.899950 0.000000 24 C 7.838014 2.544384 9.852490 0.000000 25 C 2.099180 7.726625 5.714473 7.954214 0.000000 26 C 8.876114 3.033919 11.155527 1.407321 9.063344 27 C 8.000316 3.787478 9.818084 1.406715 7.760727 28 C 9.906644 4.420349 12.263337 2.432154 9.877702 29 C 9.127219 4.971491 11.055106 2.432734 8.692485 30 C 10.027263 5.233430 12.225315 2.812986 9.714658 31 C 11.248502 6.641164 13.498373 4.244452 10.783614 32 H 4.989889 4.226942 4.861117 5.705576 6.084144 33 H 3.204544 3.880083 6.150117 4.678315 3.884411 34 H 2.655032 4.679129 5.114106 6.091203 4.152810 35 H 6.455541 4.891356 5.748529 4.940848 6.582662 36 H 6.208013 5.794530 4.341527 6.430584 6.653009 37 H 7.054594 4.629051 5.957301 5.383810 7.647054 38 H 3.702295 5.725617 5.152571 5.655939 3.169702 39 H 4.720241 7.343986 3.376347 7.484869 4.334144 40 H 5.112842 8.550704 2.165300 10.020198 6.412493 41 H 5.821096 9.491519 2.147115 9.899186 5.615939 42 H 1.080713 7.014688 5.213795 8.231833 3.158037 43 H 7.690944 1.079840 9.873144 2.951873 8.542331 44 H 3.144050 8.542337 6.316775 8.513394 1.081193 45 H 9.029462 2.735682 11.396968 2.167909 9.443816 46 H 7.406734 4.055217 8.918769 2.150463 7.063002 47 H 10.753453 5.077855 13.250808 3.414150 10.784087 48 H 9.450954 5.912808 11.208760 3.414996 8.789796 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831093 6.161126 8.101633 7.543376 8.420598 33 H 5.753379 4.995555 6.856364 6.231903 7.069856 34 H 7.117295 6.552354 8.335870 7.857646 8.670663 35 H 6.285431 4.731430 7.230517 5.922933 7.081691 36 H 7.730895 6.403199 8.795758 7.649539 8.767172 37 H 6.553115 5.577959 7.656461 6.836749 7.786988 38 H 6.978611 5.312442 7.832365 6.385489 7.580140 39 H 8.873594 7.092232 9.763113 8.169788 9.456228 40 H 11.188909 10.285990 12.429045 11.619613 12.634083 41 H 11.280999 9.559279 12.219607 10.642891 11.935722 42 H 9.202524 8.554640 10.313671 9.738110 10.564744 43 H 2.923183 4.331270 4.262511 5.333441 5.311710 44 H 9.619387 8.170157 10.320391 8.978554 10.031478 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387995 3.254228 0.000000 34 H 10.031708 2.624921 1.777967 0.000000 35 H 8.326676 3.063760 4.292387 4.775776 0.000000 36 H 10.050893 2.499894 4.736986 4.549433 1.775352 37 H 9.100966 2.477841 4.869308 4.902259 1.773629 38 H 8.746638 4.050811 2.622612 3.475646 3.514377 39 H 10.606824 4.337681 4.556466 4.591449 3.577254 40 H 13.994227 4.506890 6.160144 4.655520 6.453017 41 H 13.083705 5.824213 6.625322 6.122686 5.582493 42 H 11.832440 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159687 4.729039 5.469901 5.943499 44 H 11.001886 7.016997 4.781212 5.205404 7.182445 45 H 4.589113 6.864605 5.939475 7.127759 6.753355 46 H 4.603601 5.596116 4.530040 6.059619 3.866666 47 H 2.682143 8.978488 7.733260 9.167108 8.252061 48 H 2.681941 8.070452 6.730961 8.384466 6.132962 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204610 4.743214 2.432626 0.000000 40 H 4.947195 6.149318 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793206 2.499107 4.304669 42 H 6.468367 7.230108 4.530957 5.380166 4.748018 43 H 6.824803 5.582209 6.726558 8.406935 9.393010 44 H 7.344171 8.397198 3.696318 4.729462 7.238350 45 H 8.043075 6.771874 7.496787 9.374308 11.223503 46 H 5.570211 4.956991 4.419989 6.082489 9.537641 47 H 9.782654 8.574250 8.855713 10.817168 13.327619 48 H 7.892493 7.243423 6.476796 8.145938 11.963063 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538325 7.690996 0.000000 44 H 5.901105 4.174042 9.359505 0.000000 45 H 11.715506 9.233837 2.257729 10.081948 0.000000 46 H 8.546773 8.023649 4.805732 7.449126 4.302888 47 H 13.267669 11.113336 4.708617 11.232673 2.452932 48 H 10.588957 10.150379 6.355239 8.957988 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690369 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2512941127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1637 723. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000661 -0.000003296 -0.000002400 2 9 0.000000446 -0.000002842 -0.000000820 3 9 -0.000000051 0.000000822 -0.000000186 4 8 -0.000000259 0.000001542 0.000000627 5 7 -0.000000137 -0.000001360 0.000003209 6 7 0.000000161 -0.000000113 -0.000001475 7 7 -0.000000480 0.000000297 0.000004034 8 7 -0.000000385 -0.000001505 0.000005659 9 7 -0.000000370 0.000003474 -0.000000027 10 6 0.000000034 -0.000000057 0.000000096 11 6 0.000000313 -0.000000499 -0.000001777 12 6 0.000000051 -0.000001599 0.000001431 13 6 -0.000000003 0.000000178 0.000000022 14 6 0.000000208 0.000001096 -0.000003095 15 6 0.000000272 -0.000001110 -0.000001788 16 6 0.000000195 -0.000001245 -0.000000318 17 6 -0.000000301 0.000001813 0.000000309 18 6 0.000000407 -0.000001011 -0.000001630 19 6 0.000000175 -0.000001044 -0.000000521 20 6 -0.000000293 0.000002047 0.000000316 21 6 -0.000000254 -0.000002188 0.000004205 22 6 0.000000584 -0.000002773 -0.000002110 23 6 -0.000000092 0.000000609 -0.000000145 24 6 0.000000149 -0.000000086 -0.000001316 25 6 -0.000000713 0.000000066 0.000005681 26 6 0.000000238 -0.000000938 -0.000001517 27 6 -0.000000116 0.000001684 -0.000000695 28 6 0.000000145 -0.000000027 -0.000001186 29 6 -0.000000285 0.000002610 -0.000000390 30 6 -0.000000083 0.000001778 -0.000000659 31 6 -0.000000460 0.000002635 -0.000000204 32 1 0.000000453 -0.000001598 -0.000002295 33 1 0.000000030 -0.000001624 0.000001536 34 1 0.000000239 -0.000002853 0.000000998 35 1 0.000000021 0.000002219 -0.000002687 36 1 0.000000158 0.000001503 -0.000003172 37 1 0.000000404 0.000000720 -0.000004445 38 1 -0.000000423 0.000001610 0.000001934 39 1 -0.000000439 0.000002911 0.000000696 40 1 0.000000367 -0.000002165 -0.000000834 41 1 -0.000000480 0.000003325 0.000000590 42 1 0.000000021 -0.000003594 0.000003823 43 1 0.000000738 -0.000003775 -0.000002281 44 1 -0.000000864 0.000001033 0.000006619 45 1 0.000000511 -0.000002312 -0.000001919 46 1 -0.000000225 0.000002356 -0.000000585 47 1 0.000000235 -0.000000703 -0.000001330 48 1 -0.000000504 0.000003989 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000022 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 42 DE= 1.86D-11 DEPred=-3.25D-11 R=-5.74D-01 Trust test=-5.74D-01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00050 0.00227 0.00255 0.00336 0.00522 Eigenvalues --- 0.00709 0.00963 0.01386 0.01421 0.01474 Eigenvalues --- 0.01738 0.01757 0.01889 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02118 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02263 0.02400 Eigenvalues --- 0.02445 0.02566 0.02929 0.03772 0.04298 Eigenvalues --- 0.04787 0.04901 0.05325 0.05504 0.05588 Eigenvalues --- 0.05621 0.05772 0.05861 0.06395 0.07091 Eigenvalues --- 0.07977 0.08300 0.08345 0.09403 0.12612 Eigenvalues --- 0.14129 0.14975 0.15590 0.15985 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16011 0.16022 Eigenvalues --- 0.16034 0.16067 0.16137 0.16332 0.17036 Eigenvalues --- 0.17865 0.18867 0.19493 0.20025 0.21977 Eigenvalues --- 0.22423 0.22750 0.22960 0.23893 0.23995 Eigenvalues --- 0.24176 0.24337 0.24840 0.24958 0.24994 Eigenvalues --- 0.25096 0.25587 0.25775 0.26100 0.26290 Eigenvalues --- 0.27350 0.28008 0.28550 0.28867 0.30381 Eigenvalues --- 0.31137 0.31801 0.33686 0.34241 0.34430 Eigenvalues --- 0.34538 0.34677 0.34698 0.34837 0.35116 Eigenvalues --- 0.35359 0.35435 0.35458 0.35538 0.35618 Eigenvalues --- 0.35660 0.35666 0.35747 0.35920 0.36112 Eigenvalues --- 0.36472 0.40718 0.41138 0.41376 0.41554 Eigenvalues --- 0.42051 0.42515 0.43888 0.44400 0.45195 Eigenvalues --- 0.45648 0.46169 0.46299 0.46962 0.47117 Eigenvalues --- 0.47192 0.48138 0.48787 0.49457 0.50511 Eigenvalues --- 0.51249 0.53108 0.53727 0.54831 0.59459 Eigenvalues --- 0.62881 0.63552 1.25514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-7.48948566D-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: 0.72032 0.27968 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 -0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 -0.00000 0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 0.00000 0.00000 -0.00000 0.00000 2.67568 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 0.00000 0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 -0.00000 0.00000 -0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97109 -0.00000 -0.00000 0.00000 -0.00000 2.97109 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 -0.00000 2.05799 R24 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63608 -0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 -0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 -0.00000 -0.00000 0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62592 0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 0.00000 0.00000 2.65945 R41 2.65831 -0.00000 -0.00000 0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 -0.00000 0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62405 -0.00000 -0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 0.00000 0.00000 0.00000 2.04681 R47 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70508 -0.00000 0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 0.00000 0.00000 0.00000 0.00000 1.55793 A2 1.87564 -0.00000 -0.00000 0.00000 0.00000 1.87564 A3 2.10127 0.00000 -0.00000 0.00000 -0.00000 2.10127 A4 1.90665 -0.00000 -0.00000 -0.00000 -0.00000 1.90665 A5 2.27512 0.00000 0.00000 0.00000 0.00000 2.27512 A6 1.96261 0.00000 -0.00000 0.00000 0.00000 1.96261 A7 1.79287 -0.00000 -0.00000 0.00000 0.00000 1.79287 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 0.00000 -0.00000 0.00000 0.00000 1.93049 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91033 -0.00000 -0.00000 -0.00000 -0.00000 1.91033 A14 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A15 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A16 1.97973 0.00000 0.00000 -0.00000 0.00000 1.97973 A17 1.85175 0.00000 0.00000 0.00000 0.00000 1.85175 A18 1.91836 -0.00000 -0.00000 0.00000 -0.00000 1.91836 A19 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A20 1.86906 -0.00000 0.00000 0.00000 0.00000 1.86906 A21 1.95458 -0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88916 0.00000 0.00000 0.00000 0.00000 1.88916 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A25 1.94226 0.00000 -0.00000 0.00000 0.00000 1.94226 A26 1.90639 -0.00000 0.00000 -0.00000 0.00000 1.90639 A27 2.14559 -0.00000 -0.00000 -0.00000 -0.00000 2.14559 A28 2.10994 0.00000 -0.00000 0.00000 0.00000 2.10994 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92866 0.00000 -0.00000 0.00000 -0.00000 1.92866 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91789 0.00000 -0.00000 0.00000 0.00000 1.91789 A33 1.89906 -0.00000 0.00000 -0.00000 0.00000 1.89906 A34 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10640 -0.00000 0.00000 0.00000 0.00000 2.10640 A38 2.19749 0.00000 -0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 -0.00000 0.00000 0.00000 2.16136 A42 2.13340 -0.00000 0.00000 0.00000 0.00000 2.13340 A43 2.05949 -0.00000 -0.00000 0.00000 -0.00000 2.05949 A44 2.09027 0.00000 0.00000 -0.00000 0.00000 2.09027 A45 1.99848 -0.00000 0.00000 -0.00000 0.00000 1.99848 A46 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A47 2.20739 0.00000 -0.00000 0.00000 0.00000 2.20739 A48 2.04637 0.00000 0.00000 -0.00000 0.00000 2.04637 A49 2.11152 -0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12529 -0.00000 -0.00000 0.00000 0.00000 2.12529 A51 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 A52 2.12073 -0.00000 0.00000 -0.00000 -0.00000 2.12073 A53 2.09519 -0.00000 -0.00000 0.00000 -0.00000 2.09519 A54 1.92919 -0.00000 -0.00000 0.00000 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-3.14067 D115 3.14013 -0.00000 -0.00000 0.00000 -0.00000 3.14013 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D119 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D120 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D122 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.641546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779944 2.571985 2 9 0 -3.577649 -1.138819 1.743277 3 9 0 -7.049568 -1.127797 -1.420197 4 8 0 -0.882455 0.273925 -1.280063 5 7 0 -2.121939 2.064588 0.711945 6 7 0 1.551455 -1.020813 0.240453 7 7 0 -1.799100 2.770810 -0.408019 8 7 0 -3.447312 3.818486 0.734101 9 7 0 8.667672 0.998182 -1.656494 10 6 0 -1.573597 -0.217637 -0.146266 11 6 0 -0.893230 -1.575706 0.259520 12 6 0 -1.442876 0.809690 1.014335 13 6 0 -3.058479 -0.466943 -0.481466 14 6 0 -0.817689 -2.546798 -0.933187 15 6 0 0.479781 -1.401762 0.870064 16 6 0 -3.987514 -0.910661 0.465086 17 6 0 -3.547714 -0.259651 -1.777328 18 6 0 2.665924 -0.992444 1.062469 19 6 0 -5.327038 -1.140320 0.184432 20 6 0 -4.884688 -0.476025 -2.111362 21 6 0 -3.104840 2.705818 1.373185 22 6 0 2.426155 -1.373416 2.361613 23 6 0 -5.752072 -0.912955 -1.118860 24 6 0 3.960957 -0.571666 0.497351 25 6 0 -2.625166 3.807583 -0.348031 26 6 0 5.140715 -0.578175 1.264606 27 6 0 4.032406 -0.149777 -0.842705 28 6 0 6.350637 -0.176074 0.717138 29 6 0 5.237599 0.254293 -1.401640 30 6 0 6.408261 0.244504 -0.624011 31 6 0 7.654134 0.659971 -1.193472 32 1 0 -1.532852 -2.017388 1.027968 33 1 0 -0.384383 1.023908 1.174696 34 1 0 -1.873935 0.421701 1.936107 35 1 0 -0.168616 -2.145191 -1.712315 36 1 0 -1.810700 -2.718059 -1.355587 37 1 0 -0.414628 -3.508498 -0.604780 38 1 0 -1.072460 1.231323 -1.347529 39 1 0 -2.850937 0.073449 -2.536654 40 1 0 -6.007282 -1.482468 0.954555 41 1 0 -5.250657 -0.312053 -3.118260 42 1 0 -3.526631 2.336853 2.297250 43 1 0 3.115650 -1.435947 3.190311 44 1 0 -2.626690 4.576445 -1.108180 45 1 0 5.120307 -0.902677 2.299064 46 1 0 3.127613 -0.142480 -1.438063 47 1 0 7.252172 -0.186666 1.319599 48 1 0 5.278724 0.578096 -2.435860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466411 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665606 4.289581 6.325958 0.000000 5 N 5.154566 3.666682 6.246510 2.951421 0.000000 6 N 2.575306 5.346037 8.760525 3.148369 4.820355 7 N 6.013312 4.803802 6.617481 2.799130 1.362825 8 N 7.242683 5.060662 6.487138 4.816561 2.198468 9 N 9.384243 12.886935 15.862132 9.584945 11.097856 10 C 3.910838 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397075 2.406567 3.868611 12 C 3.742104 2.980823 6.412160 2.421853 1.458539 13 C 5.065555 2.381268 4.152919 2.433459 2.951269 14 C 3.921280 4.094294 6.409918 2.842710 5.066795 15 C 1.766468 4.158651 7.874735 3.047402 4.336996 16 C 5.269988 1.361550 3.602446 3.753688 3.520428 17 C 6.310292 3.628842 3.625493 2.763256 3.692073 18 C 2.552571 6.282286 10.028595 4.436455 5.691392 19 C 6.573570 2.343152 2.354167 4.888676 4.563153 20 C 7.452722 4.123820 2.364153 4.155882 4.696654 21 C 6.043847 3.891240 6.169316 4.229990 1.347036 22 C 1.723907 6.040119 10.205475 5.188683 5.935185 23 C 7.538891 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661890 11.190081 5.228084 6.633061 25 C 7.157811 5.454144 6.714376 4.048761 2.101147 26 C 4.723135 8.749475 12.494529 6.593936 7.748275 27 C 4.999919 8.098052 11.140025 4.952440 6.722820 28 C 6.100979 10.027497 13.602921 7.517242 8.763854 29 C 6.319791 9.462550 12.364667 6.121293 7.868113 30 C 6.794779 10.355484 13.551025 7.320233 8.823933 31 C 8.222167 11.747897 14.813722 8.545752 10.058586 32 H 2.777856 2.337679 6.100741 3.316646 4.136354 33 H 3.336627 3.898413 7.469136 2.614650 2.077559 34 H 3.494418 2.318415 6.360259 3.368771 2.063773 35 H 4.399846 4.957359 6.961891 2.559010 5.235910 36 H 4.789114 3.901162 5.475293 3.133578 5.219700 37 H 3.803840 4.597113 7.096131 3.870606 5.975614 38 H 5.272890 4.631051 6.426239 0.978399 2.457066 39 H 6.527017 4.507273 4.507546 2.343957 3.879365 40 H 6.968254 2.577459 2.617555 5.860229 5.266532 41 H 8.408997 5.207403 2.604791 4.775305 5.487055 42 H 5.952655 3.519913 6.183389 4.903519 2.135528 43 H 2.455670 6.854374 11.166172 6.236405 6.769666 44 H 8.089805 6.457506 7.224790 4.645813 3.142778 45 H 4.452008 8.718893 12.727507 7.087149 7.985846 46 H 4.934353 7.488268 10.224783 4.034725 6.086993 47 H 6.797185 10.879849 14.592189 8.552341 9.659780 48 H 7.142859 9.942249 12.487130 6.276027 8.178517 6 7 8 9 10 6 N 0.000000 7 N 5.101287 0.000000 8 N 6.974967 2.262447 0.000000 9 N 7.636445 10.688976 12.666566 0.000000 10 C 3.249706 3.008352 4.536093 10.423176 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593834 2.448668 3.626175 10.459064 1.555469 13 C 4.698875 3.474834 4.471431 11.875600 1.542526 14 C 3.052688 5.432856 7.086015 10.151952 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544616 4.370891 4.767495 12.972991 2.584768 17 C 5.536454 3.757173 4.790465 12.280569 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476037 19 C 6.879759 5.300404 5.331534 14.276347 3.879307 20 C 6.873992 4.792094 5.348414 13.639892 3.858975 21 C 6.070579 2.209495 1.328061 12.275463 3.633183 22 C 2.321367 6.534389 8.006388 7.792701 4.860380 23 C 7.429729 5.449900 5.579598 14.555773 4.346155 24 C 2.464433 6.720870 8.614634 5.408941 5.583087 25 C 6.411231 1.326983 1.359063 11.710380 4.165201 26 C 3.758671 7.885075 9.662622 4.843258 6.870410 27 C 2.843775 6.536455 8.612759 4.844146 5.649505 28 C 4.896219 8.738897 10.580955 3.518758 7.971241 29 C 4.232024 7.538917 9.627697 3.519051 6.941979 30 C 5.092828 8.590090 10.571194 2.595956 8.009487 31 C 6.490290 9.717829 11.701874 1.164489 9.328336 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966675 2.749196 4.169571 9.484513 2.168089 34 H 4.085264 3.319464 3.931728 11.151887 2.198917 35 H 2.834815 5.341042 7.231891 9.378906 2.853410 36 H 4.090486 5.570071 7.054906 11.121927 2.787612 37 H 3.281536 6.433131 8.042043 10.193352 3.518978 38 H 3.805093 1.944404 4.082465 9.747819 1.947731 39 H 5.318908 3.593495 5.007874 11.589140 2.725854 40 H 7.606416 6.136430 5.890853 15.110442 4.740165 41 H 7.619188 5.363087 5.929088 14.056079 4.728893 42 H 6.425829 3.239006 2.155218 12.888954 4.038630 43 H 3.364625 7.402671 8.758681 7.761536 5.882692 44 H 7.113719 2.106051 2.154512 11.860321 5.001750 45 H 4.121716 8.288606 9.906694 5.643005 7.159418 46 H 2.464379 5.815561 7.977292 5.660483 4.876040 47 H 5.861616 9.677647 11.439537 3.502090 8.946727 48 H 4.859187 7.682169 9.833234 3.502692 7.268407 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512417 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486896 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823807 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642252 6.243876 4.770226 2.452324 23 C 5.093871 5.107563 2.803684 5.201159 6.559783 24 C 4.962639 5.601501 7.088125 5.364983 3.598132 25 C 5.687576 3.498744 4.298504 6.632310 6.185606 26 C 6.197883 6.732939 8.383789 6.648936 4.749554 27 C 5.245003 5.860707 7.107161 5.410853 4.137896 28 C 7.392022 7.861227 9.489611 7.728442 5.999387 29 C 6.610250 7.125598 8.378055 6.688204 5.526299 30 C 7.576646 8.040147 9.494506 7.752504 6.331613 31 C 8.953595 9.362286 10.795228 9.062169 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162506 35 H 2.176583 4.217782 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809303 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433495 5.623899 6.488115 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527921 7.248502 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385556 6.903484 8.649494 6.957757 4.881148 46 H 4.593812 5.273543 6.268021 4.647694 3.731522 47 H 8.330713 8.757269 10.470526 8.704478 6.895203 48 H 7.070852 7.558927 8.626744 7.013505 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762592 1.394954 8.206804 2.430562 0.000000 21 C 3.831798 4.349238 6.861151 4.598268 5.043218 22 C 6.704185 7.352442 1.374919 8.056454 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851856 1.474287 9.310646 9.222796 25 C 4.977848 4.408671 7.281854 5.662629 5.154035 26 C 9.169206 9.211059 2.517354 10.538341 10.579050 27 C 8.161395 7.638312 2.491395 9.467596 9.012797 28 C 10.367281 10.208168 3.789832 11.729520 11.589777 29 C 9.483907 8.808348 3.773553 10.773677 10.173385 30 C 10.516305 10.035226 4.287114 11.844347 11.413242 31 C 11.863627 11.254687 5.718565 13.177651 12.623592 32 H 2.750826 3.875434 4.322200 3.984551 4.844172 33 H 4.150742 4.513162 3.658230 5.485831 5.770678 34 H 2.899363 4.129815 4.834601 4.175188 5.123725 35 H 4.566084 3.870115 4.130722 5.587194 5.018635 36 H 3.364528 3.039548 5.372606 4.150367 3.879087 37 H 4.545204 4.663272 4.312776 5.510254 5.607773 38 H 4.046135 2.921406 4.972800 5.106176 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831611 7.138391 4.449291 5.403005 43 H 7.626121 8.394136 2.219608 8.966698 9.645445 44 H 5.868163 4.968287 7.983483 6.453226 5.624268 45 H 9.290637 9.600262 2.749768 10.661855 10.942295 46 H 7.405208 6.684970 2.681093 8.666562 8.047457 47 H 11.295349 11.235382 4.663590 12.666277 12.615808 48 H 9.823189 8.890528 4.640219 11.058981 10.223083 21 22 23 24 25 21 C 0.000000 22 C 6.943272 0.000000 23 C 5.129683 8.899950 0.000000 24 C 7.838014 2.544384 9.852490 0.000000 25 C 2.099180 7.726626 5.714473 7.954213 0.000000 26 C 8.876123 3.033920 11.155528 1.407321 9.063354 27 C 8.000304 3.787478 9.818081 1.406715 7.760713 28 C 9.906651 4.420349 12.263338 2.432154 9.877710 29 C 9.127207 4.971491 11.055103 2.432734 8.692470 30 C 10.027260 5.233430 12.225314 2.812986 9.714654 31 C 11.248499 6.641163 13.498371 4.244452 10.783610 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880084 6.150117 4.678315 3.884411 34 H 2.655032 4.679131 5.114106 6.091203 4.152810 35 H 6.455541 4.891356 5.748529 4.940848 6.582661 36 H 6.208013 5.794530 4.341526 6.430584 6.653009 37 H 7.054594 4.629050 5.957301 5.383810 7.647054 38 H 3.702295 5.725618 5.152572 5.655938 3.169702 39 H 4.720240 7.343986 3.376347 7.484868 4.334144 40 H 5.112842 8.550705 2.165300 10.020198 6.412493 41 H 5.821095 9.491519 2.147115 9.899186 5.615939 42 H 1.080713 7.014691 5.213794 8.231833 3.158037 43 H 7.690946 1.079840 9.873144 2.951873 8.542332 44 H 3.144050 8.542338 6.316775 8.513393 1.081193 45 H 9.029481 2.735683 11.396971 2.167909 9.443835 46 H 7.406712 4.055217 8.918764 2.150463 7.062977 47 H 10.753466 5.077855 13.250810 3.414150 10.784101 48 H 9.450934 5.912808 11.208755 3.414996 8.789772 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831093 6.161127 8.101633 7.543377 8.420598 33 H 5.753387 4.995545 6.856370 6.231894 7.069854 34 H 7.117301 6.552347 8.335875 7.857639 8.670662 35 H 6.285427 4.731436 7.230513 5.922938 7.081692 36 H 7.730892 6.403203 8.795755 7.649544 8.767172 37 H 6.553108 5.577968 7.656456 6.836757 7.786990 38 H 6.978615 5.312433 7.832368 6.385480 7.580137 39 H 8.873595 7.092228 9.763114 8.169784 9.456226 40 H 11.188910 10.285988 12.429046 11.619610 12.634082 41 H 11.281000 9.559276 12.219607 10.642887 11.935720 42 H 9.202533 8.554629 10.313679 9.738099 10.564742 43 H 2.923183 4.331269 4.262512 5.333441 5.311709 44 H 9.619397 8.170141 10.320398 8.978539 10.031474 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.387993 3.254227 0.000000 34 H 10.031706 2.624921 1.777967 0.000000 35 H 8.326677 3.063760 4.292387 4.775776 0.000000 36 H 10.050893 2.499894 4.736986 4.549433 1.775352 37 H 9.100967 2.477841 4.869308 4.902259 1.773629 38 H 8.746634 4.050811 2.622612 3.475646 3.514378 39 H 10.606821 4.337681 4.556466 4.591449 3.577254 40 H 13.994225 4.506890 6.160144 4.655519 6.453017 41 H 13.083703 5.824213 6.625322 6.122686 5.582493 42 H 11.832437 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159687 4.729040 5.469903 5.943498 44 H 11.001881 7.016997 4.781212 5.205404 7.182444 45 H 4.589112 6.864604 5.939490 7.127772 6.753348 46 H 4.603601 5.596117 4.530021 6.059605 3.866677 47 H 2.682143 8.978488 7.733270 9.167116 8.252055 48 H 2.681941 8.070453 6.730947 8.384455 6.132970 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204610 4.743214 2.432626 0.000000 40 H 4.947195 6.149317 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793207 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380166 4.748017 43 H 6.824802 5.582208 6.726558 8.406935 9.393011 44 H 7.344170 8.397198 3.696318 4.729461 7.238350 45 H 8.043068 6.771862 7.496796 9.374311 11.223506 46 H 5.570220 4.957006 4.419971 6.082482 9.537636 47 H 9.782649 8.574242 8.855719 10.817170 13.327621 48 H 7.892500 7.243435 6.476782 8.145932 11.963058 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538326 7.690999 0.000000 44 H 5.901105 4.174042 9.359506 0.000000 45 H 11.715508 9.233855 2.257730 10.081967 0.000000 46 H 8.546768 8.023629 4.805731 7.449099 4.302888 47 H 13.267670 11.113350 4.708618 11.232687 2.452932 48 H 10.588952 10.150361 6.355239 8.957963 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2513704779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 2264 2099. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 3.87D-15 for 1637 723. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000695 -0.000003306 -0.000002324 2 9 0.000000455 -0.000002861 -0.000000736 3 9 -0.000000086 0.000000816 -0.000000197 4 8 -0.000000270 0.000001537 0.000000640 5 7 -0.000000228 -0.000001217 0.000003198 6 7 0.000000184 -0.000000102 -0.000001493 7 7 -0.000000481 0.000000231 0.000004099 8 7 -0.000000469 -0.000001511 0.000005780 9 7 -0.000000497 0.000003427 0.000000031 10 6 -0.000000025 -0.000000058 0.000000084 11 6 0.000000235 -0.000000487 -0.000001833 12 6 0.000000030 -0.000001562 0.000001432 13 6 -0.000000015 0.000000167 0.000000016 14 6 0.000000208 0.000001095 -0.000003107 15 6 0.000000397 -0.000001088 -0.000001822 16 6 0.000000182 -0.000001202 -0.000000510 17 6 -0.000000257 0.000001800 0.000000403 18 6 0.000000241 -0.000001043 -0.000001622 19 6 0.000000186 -0.000001050 -0.000000496 20 6 -0.000000299 0.000002048 0.000000311 21 6 -0.000000166 -0.000002331 0.000004228 22 6 0.000000586 -0.000002784 -0.000002086 23 6 -0.000000042 0.000000612 -0.000000111 24 6 0.000000152 -0.000000097 -0.000001268 25 6 -0.000000609 0.000000058 0.000005556 26 6 0.000000315 -0.000000928 -0.000001471 27 6 -0.000000152 0.000001695 -0.000000787 28 6 0.000000122 -0.000000035 -0.000001138 29 6 -0.000000300 0.000002605 -0.000000434 30 6 -0.000000187 0.000001735 -0.000000584 31 6 -0.000000148 0.000002745 -0.000000353 32 1 0.000000457 -0.000001607 -0.000002281 33 1 0.000000037 -0.000001628 0.000001543 34 1 0.000000252 -0.000002852 0.000000992 35 1 0.000000020 0.000002220 -0.000002679 36 1 0.000000167 0.000001507 -0.000003164 37 1 0.000000407 0.000000718 -0.000004441 38 1 -0.000000418 0.000001598 0.000001931 39 1 -0.000000445 0.000002913 0.000000692 40 1 0.000000369 -0.000002165 -0.000000838 41 1 -0.000000484 0.000003328 0.000000582 42 1 0.000000030 -0.000003563 0.000003782 43 1 0.000000724 -0.000003774 -0.000002297 44 1 -0.000000873 0.000001068 0.000006600 45 1 0.000000498 -0.000002295 -0.000001919 46 1 -0.000000234 0.000002337 -0.000000581 47 1 0.000000236 -0.000000686 -0.000001325 48 1 -0.000000502 0.000003977 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006600 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000015 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= 8.19D-12 DEPred=-3.64D-12 R=-2.25D+00 Trust test=-2.25D+00 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 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 --- 0.00046 0.00238 0.00303 0.00334 0.00532 Eigenvalues --- 0.00706 0.00963 0.01398 0.01411 0.01473 Eigenvalues --- 0.01735 0.01747 0.01887 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02105 0.02118 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02264 0.02402 Eigenvalues --- 0.02445 0.02571 0.02923 0.03765 0.04358 Eigenvalues --- 0.04786 0.04909 0.05323 0.05505 0.05616 Eigenvalues --- 0.05623 0.05800 0.05858 0.06409 0.07085 Eigenvalues --- 0.07881 0.08303 0.08353 0.09403 0.12694 Eigenvalues --- 0.14049 0.15042 0.15681 0.15987 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16024 Eigenvalues --- 0.16036 0.16067 0.16136 0.16333 0.17044 Eigenvalues --- 0.17879 0.18917 0.19533 0.19978 0.21983 Eigenvalues --- 0.22434 0.22766 0.23066 0.23957 0.24009 Eigenvalues --- 0.24158 0.24353 0.24838 0.24969 0.24995 Eigenvalues --- 0.25095 0.25586 0.25773 0.26097 0.26308 Eigenvalues --- 0.27419 0.28040 0.28557 0.28884 0.30438 Eigenvalues --- 0.31064 0.31761 0.32853 0.34271 0.34426 Eigenvalues --- 0.34539 0.34646 0.34700 0.34830 0.35125 Eigenvalues --- 0.35341 0.35436 0.35459 0.35537 0.35617 Eigenvalues --- 0.35647 0.35662 0.35697 0.35924 0.36100 Eigenvalues --- 0.36165 0.40705 0.41090 0.41380 0.41647 Eigenvalues --- 0.42041 0.42527 0.43926 0.44206 0.45122 Eigenvalues --- 0.45675 0.46190 0.46281 0.46895 0.47114 Eigenvalues --- 0.47171 0.48135 0.48760 0.49333 0.50619 Eigenvalues --- 0.51252 0.53126 0.53727 0.54850 0.59261 Eigenvalues --- 0.62399 0.63428 1.25558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-2.21783960D-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: 0.69100 0.30900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 -0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 -0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 -0.00000 0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 0.00000 -0.00000 0.00000 0.00000 2.06593 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 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0.00000 0.00000 -0.00000 0.00000 3.14013 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D119 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D120 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.510720D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779944 2.571984 2 9 0 -3.577649 -1.138820 1.743277 3 9 0 -7.049568 -1.127797 -1.420197 4 8 0 -0.882455 0.273926 -1.280063 5 7 0 -2.121939 2.064588 0.711946 6 7 0 1.551455 -1.020813 0.240453 7 7 0 -1.799100 2.770810 -0.408018 8 7 0 -3.447312 3.818485 0.734103 9 7 0 8.667672 0.998181 -1.656494 10 6 0 -1.573597 -0.217637 -0.146267 11 6 0 -0.893230 -1.575706 0.259519 12 6 0 -1.442875 0.809690 1.014335 13 6 0 -3.058479 -0.466943 -0.481466 14 6 0 -0.817689 -2.546798 -0.933188 15 6 0 0.479781 -1.401762 0.870063 16 6 0 -3.987514 -0.910661 0.465085 17 6 0 -3.547714 -0.259650 -1.777328 18 6 0 2.665923 -0.992445 1.062468 19 6 0 -5.327038 -1.140320 0.184432 20 6 0 -4.884688 -0.476024 -2.111362 21 6 0 -3.104839 2.705817 1.373186 22 6 0 2.426155 -1.373416 2.361612 23 6 0 -5.752073 -0.912955 -1.118860 24 6 0 3.960957 -0.571666 0.497351 25 6 0 -2.625166 3.807583 -0.348029 26 6 0 5.140714 -0.578170 1.264607 27 6 0 4.032407 -0.149782 -0.842707 28 6 0 6.350636 -0.176069 0.717139 29 6 0 5.237600 0.254287 -1.401642 30 6 0 6.408262 0.244504 -0.624011 31 6 0 7.654134 0.659970 -1.193472 32 1 0 -1.532852 -2.017389 1.027967 33 1 0 -0.384383 1.023908 1.174697 34 1 0 -1.873935 0.421700 1.936107 35 1 0 -0.168616 -2.145190 -1.712316 36 1 0 -1.810700 -2.718058 -1.355588 37 1 0 -0.414628 -3.508497 -0.604782 38 1 0 -1.072460 1.231323 -1.347529 39 1 0 -2.850937 0.073450 -2.536654 40 1 0 -6.007282 -1.482468 0.954554 41 1 0 -5.250657 -0.312052 -3.118260 42 1 0 -3.526630 2.336851 2.297252 43 1 0 3.115650 -1.435947 3.190310 44 1 0 -2.626690 4.576446 -1.108178 45 1 0 5.120305 -0.902668 2.299067 46 1 0 3.127615 -0.142489 -1.438066 47 1 0 7.252170 -0.186657 1.319602 48 1 0 5.278726 0.578086 -2.435863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466410 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665606 4.289581 6.325958 0.000000 5 N 5.154566 3.666682 6.246510 2.951422 0.000000 6 N 2.575306 5.346037 8.760525 3.148370 4.820355 7 N 6.013311 4.803802 6.617481 2.799130 1.362825 8 N 7.242682 5.060662 6.487138 4.816561 2.198468 9 N 9.384243 12.886935 15.862133 9.584945 11.097857 10 C 3.910837 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742104 2.980823 6.412160 2.421853 1.458539 13 C 5.065555 2.381268 4.152919 2.433459 2.951269 14 C 3.921280 4.094294 6.409918 2.842710 5.066795 15 C 1.766468 4.158651 7.874735 3.047402 4.336996 16 C 5.269988 1.361550 3.602446 3.753688 3.520428 17 C 6.310292 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282286 10.028595 4.436455 5.691392 19 C 6.573570 2.343152 2.354167 4.888676 4.563153 20 C 7.452722 4.123820 2.364153 4.155882 4.696655 21 C 6.043846 3.891240 6.169317 4.229990 1.347036 22 C 1.723907 6.040118 10.205475 5.188683 5.935185 23 C 7.538891 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661890 11.190081 5.228084 6.633061 25 C 7.157811 5.454144 6.714376 4.048761 2.101147 26 C 4.723135 8.749475 12.494528 6.593935 7.748272 27 C 4.999919 8.098053 11.140026 4.952442 6.722823 28 C 6.100978 10.027497 13.602921 7.517241 8.763852 29 C 6.319791 9.462551 12.364667 6.121294 7.868116 30 C 6.794779 10.355484 13.551026 7.320233 8.823934 31 C 8.222167 11.747897 14.813722 8.545752 10.058587 32 H 2.777856 2.337680 6.100741 3.316646 4.136354 33 H 3.336627 3.898413 7.469136 2.614650 2.077559 34 H 3.494417 2.318415 6.360259 3.368771 2.063773 35 H 4.399846 4.957360 6.961891 2.559010 5.235910 36 H 4.789115 3.901162 5.475293 3.133578 5.219700 37 H 3.803840 4.597113 7.096131 3.870606 5.975614 38 H 5.272890 4.631051 6.426239 0.978399 2.457066 39 H 6.527016 4.507273 4.507546 2.343957 3.879365 40 H 6.968254 2.577459 2.617555 5.860229 5.266532 41 H 8.408997 5.207403 2.604791 4.775304 5.487055 42 H 5.952654 3.519912 6.183389 4.903519 2.135528 43 H 2.455670 6.854374 11.166172 6.236405 6.769666 44 H 8.089804 6.457506 7.224790 4.645813 3.142778 45 H 4.452008 8.718892 12.727506 7.087148 7.985841 46 H 4.934353 7.488270 10.224784 4.034728 6.086999 47 H 6.797185 10.879848 14.592188 8.552340 9.659776 48 H 7.142859 9.942251 12.487131 6.276029 8.178522 6 7 8 9 10 6 N 0.000000 7 N 5.101287 0.000000 8 N 6.974967 2.262447 0.000000 9 N 7.636445 10.688977 12.666567 0.000000 10 C 3.249707 3.008352 4.536093 10.423176 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593834 2.448668 3.626175 10.459065 1.555469 13 C 4.698875 3.474834 4.471431 11.875601 1.542526 14 C 3.052688 5.432856 7.086015 10.151952 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544616 4.370891 4.767495 12.972991 2.584768 17 C 5.536454 3.757173 4.790465 12.280570 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476036 19 C 6.879759 5.300403 5.331534 14.276348 3.879307 20 C 6.873992 4.792094 5.348414 13.639892 3.858975 21 C 6.070579 2.209495 1.328061 12.275464 3.633183 22 C 2.321367 6.534389 8.006387 7.792701 4.860380 23 C 7.429729 5.449900 5.579598 14.555773 4.346155 24 C 2.464433 6.720870 8.614634 5.408941 5.583087 25 C 6.411231 1.326983 1.359063 11.710381 4.165201 26 C 3.758671 7.885072 9.662619 4.843258 6.870409 27 C 2.843775 6.536459 8.612762 4.844146 5.649506 28 C 4.896220 8.738895 10.580952 3.518758 7.971240 29 C 4.232024 7.538921 9.627701 3.519051 6.941980 30 C 5.092828 8.590091 10.571195 2.595956 8.009487 31 C 6.490290 9.717830 11.701875 1.164489 9.328337 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966675 2.749196 4.169571 9.484514 2.168089 34 H 4.085264 3.319464 3.931728 11.151887 2.198917 35 H 2.834815 5.341042 7.231891 9.378906 2.853410 36 H 4.090486 5.570072 7.054907 11.121927 2.787612 37 H 3.281536 6.433131 8.042043 10.193352 3.518978 38 H 3.805093 1.944404 4.082465 9.747820 1.947731 39 H 5.318908 3.593495 5.007874 11.589140 2.725854 40 H 7.606416 6.136430 5.890853 15.110443 4.740165 41 H 7.619188 5.363087 5.929089 14.056079 4.728893 42 H 6.425829 3.239006 2.155218 12.888955 4.038630 43 H 3.364625 7.402671 8.758681 7.761537 5.882692 44 H 7.113719 2.106051 2.154512 11.860323 5.001751 45 H 4.121716 8.288601 9.906687 5.643005 7.159417 46 H 2.464379 5.815568 7.977299 5.660483 4.876043 47 H 5.861616 9.677643 11.439533 3.502090 8.946726 48 H 4.859187 7.682175 9.833240 3.502692 7.268409 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512417 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486896 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823807 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642251 6.243876 4.770226 2.452324 23 C 5.093871 5.107563 2.803684 5.201159 6.559783 24 C 4.962639 5.601501 7.088125 5.364983 3.598132 25 C 5.687576 3.498744 4.298504 6.632311 6.185606 26 C 6.197883 6.732937 8.383788 6.648938 4.749554 27 C 5.245003 5.860709 7.107162 5.410851 4.137896 28 C 7.392022 7.861226 9.489611 7.728443 5.999387 29 C 6.610250 7.125600 8.378056 6.688203 5.526299 30 C 7.576646 8.040147 9.494506 7.752504 6.331614 31 C 8.953595 9.362287 10.795229 9.062169 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162506 35 H 2.176583 4.217782 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433495 5.623899 6.488115 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527921 7.248502 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351443 7.021579 45 H 6.385557 6.903480 8.649492 6.957759 4.881148 46 H 4.593811 5.273547 6.268023 4.647691 3.731522 47 H 8.330713 8.757267 10.470525 8.704479 6.895203 48 H 7.070852 7.558931 8.626746 7.013502 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762592 1.394954 8.206804 2.430562 0.000000 21 C 3.831798 4.349238 6.861151 4.598268 5.043218 22 C 6.704185 7.352442 1.374919 8.056453 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851856 1.474287 9.310646 9.222796 25 C 4.977848 4.408671 7.281854 5.662629 5.154035 26 C 9.169205 9.211059 2.517354 10.538340 10.579050 27 C 8.161396 7.638313 2.491395 9.467597 9.012797 28 C 10.367280 10.208168 3.789832 11.729520 11.589776 29 C 9.483907 8.808349 3.773553 10.773678 10.173386 30 C 10.516306 10.035226 4.287114 11.844348 11.413242 31 C 11.863628 11.254688 5.718565 13.177651 12.623592 32 H 2.750827 3.875434 4.322200 3.984551 4.844172 33 H 4.150742 4.513162 3.658229 5.485831 5.770678 34 H 2.899363 4.129816 4.834600 4.175188 5.123725 35 H 4.566084 3.870115 4.130722 5.587194 5.018635 36 H 3.364529 3.039547 5.372606 4.150367 3.879087 37 H 4.545205 4.663271 4.312776 5.510254 5.607773 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831611 7.138391 4.449292 5.403005 43 H 7.626120 8.394136 2.219608 8.966698 9.645444 44 H 5.868163 4.968287 7.983483 6.453226 5.624268 45 H 9.290636 9.600261 2.749768 10.661854 10.942294 46 H 7.405210 6.684972 2.681093 8.666564 8.047458 47 H 11.295348 11.235382 4.663590 12.666277 12.615807 48 H 9.823190 8.890529 4.640219 11.058982 10.223084 21 22 23 24 25 21 C 0.000000 22 C 6.943272 0.000000 23 C 5.129683 8.899950 0.000000 24 C 7.838014 2.544384 9.852490 0.000000 25 C 2.099180 7.726626 5.714473 7.954213 0.000000 26 C 8.876120 3.033920 11.155528 1.407321 9.063350 27 C 8.000307 3.787478 9.818082 1.406715 7.760717 28 C 9.906649 4.420349 12.263338 2.432154 9.877707 29 C 9.127210 4.971491 11.055104 2.432734 8.692474 30 C 10.027261 5.233430 12.225314 2.812986 9.714655 31 C 11.248500 6.641163 13.498372 4.244452 10.783611 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880084 6.150117 4.678315 3.884411 34 H 2.655032 4.679131 5.114106 6.091203 4.152810 35 H 6.455541 4.891356 5.748529 4.940848 6.582662 36 H 6.208013 5.794530 4.341527 6.430584 6.653009 37 H 7.054594 4.629050 5.957301 5.383810 7.647054 38 H 3.702295 5.725618 5.152571 5.655938 3.169702 39 H 4.720241 7.343986 3.376347 7.484868 4.334144 40 H 5.112842 8.550705 2.165300 10.020198 6.412493 41 H 5.821096 9.491519 2.147115 9.899186 5.615939 42 H 1.080713 7.014690 5.213795 8.231833 3.158037 43 H 7.690945 1.079840 9.873144 2.951873 8.542332 44 H 3.144050 8.542338 6.316775 8.513394 1.081193 45 H 9.029475 2.735683 11.396970 2.167909 9.443829 46 H 7.406719 4.055217 8.918765 2.150463 7.062984 47 H 10.753461 5.077855 13.250809 3.414150 10.784096 48 H 9.450940 5.912808 11.208756 3.414996 8.789779 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831093 6.161127 8.101633 7.543377 8.420598 33 H 5.753384 4.995548 6.856368 6.231896 7.069854 34 H 7.117299 6.552349 8.335873 7.857641 8.670662 35 H 6.285428 4.731434 7.230514 5.922937 7.081692 36 H 7.730893 6.403202 8.795756 7.649542 8.767172 37 H 6.553110 5.577965 7.656458 6.836755 7.786989 38 H 6.978614 5.312435 7.832367 6.385483 7.580138 39 H 8.873594 7.092229 9.763113 8.169785 9.456227 40 H 11.188910 10.285988 12.429046 11.619611 12.634082 41 H 11.280999 9.559276 12.219607 10.642888 11.935721 42 H 9.202530 8.554632 10.313676 9.738102 10.564742 43 H 2.923183 4.331269 4.262512 5.333441 5.311709 44 H 9.619394 8.170146 10.320396 8.978543 10.031475 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.387993 3.254227 0.000000 34 H 10.031707 2.624921 1.777967 0.000000 35 H 8.326676 3.063760 4.292387 4.775776 0.000000 36 H 10.050893 2.499894 4.736986 4.549433 1.775352 37 H 9.100967 2.477841 4.869308 4.902259 1.773629 38 H 8.746635 4.050811 2.622612 3.475646 3.514378 39 H 10.606822 4.337681 4.556466 4.591449 3.577254 40 H 13.994226 4.506890 6.160144 4.655520 6.453017 41 H 13.083703 5.824213 6.625322 6.122686 5.582493 42 H 11.832438 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159687 4.729040 5.469902 5.943499 44 H 11.001882 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864604 5.939485 7.127768 6.753350 46 H 4.603601 5.596117 4.530027 6.059609 3.866674 47 H 2.682143 8.978488 7.733267 9.167114 8.252057 48 H 2.681941 8.070452 6.730951 8.384458 6.132967 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204610 4.743214 2.432626 0.000000 40 H 4.947195 6.149318 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793207 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380167 4.748017 43 H 6.824802 5.582208 6.726558 8.406935 9.393011 44 H 7.344171 8.397198 3.696318 4.729462 7.238349 45 H 8.043070 6.771865 7.496794 9.374310 11.223505 46 H 5.570218 4.957002 4.419976 6.082484 9.537637 47 H 9.782651 8.574244 8.855717 10.817169 13.327620 48 H 7.892498 7.243432 6.476786 8.145934 11.963059 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538325 7.690998 0.000000 44 H 5.901105 4.174042 9.359505 0.000000 45 H 11.715508 9.233849 2.257730 10.081961 0.000000 46 H 8.546769 8.023635 4.805731 7.449107 4.302888 47 H 13.267669 11.113345 4.708617 11.232682 2.452932 48 H 10.588953 10.150366 6.355239 8.957970 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2513419486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2176 1038. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2731 1511. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 2 cycles NFock= 2 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 0.000000717 -0.000003311 -0.000002296 2 9 0.000000460 -0.000002859 -0.000000725 3 9 -0.000000114 0.000000812 -0.000000204 4 8 -0.000000270 0.000001565 0.000000649 5 7 -0.000000248 -0.000001177 0.000003178 6 7 0.000000192 -0.000000099 -0.000001507 7 7 -0.000000509 0.000000178 0.000004180 8 7 -0.000000545 -0.000001460 0.000005824 9 7 -0.000000454 0.000003443 0.000000011 10 6 -0.000000064 -0.000000049 0.000000090 11 6 0.000000195 -0.000000488 -0.000001855 12 6 0.000000011 -0.000001526 0.000001428 13 6 -0.000000036 0.000000150 0.000000019 14 6 0.000000205 0.000001093 -0.000003112 15 6 0.000000433 -0.000001072 -0.000001834 16 6 0.000000203 -0.000001184 -0.000000578 17 6 -0.000000229 0.000001796 0.000000455 18 6 0.000000155 -0.000001067 -0.000001608 19 6 0.000000193 -0.000001051 -0.000000482 20 6 -0.000000297 0.000002050 0.000000300 21 6 -0.000000073 -0.000002426 0.000004206 22 6 0.000000583 -0.000002789 -0.000002061 23 6 -0.000000020 0.000000612 -0.000000096 24 6 0.000000151 -0.000000101 -0.000001257 25 6 -0.000000545 0.000000042 0.000005487 26 6 0.000000424 -0.000000919 -0.000001460 27 6 -0.000000121 0.000001732 -0.000000862 28 6 0.000000148 0.000000010 -0.000001297 29 6 -0.000000147 0.000002623 -0.000000361 30 6 -0.000000147 0.000001745 -0.000000589 31 6 -0.000000401 0.000002659 -0.000000239 32 1 0.000000461 -0.000001611 -0.000002275 33 1 0.000000033 -0.000001635 0.000001543 34 1 0.000000260 -0.000002851 0.000000989 35 1 0.000000021 0.000002219 -0.000002677 36 1 0.000000172 0.000001508 -0.000003161 37 1 0.000000409 0.000000714 -0.000004439 38 1 -0.000000405 0.000001587 0.000001919 39 1 -0.000000453 0.000002910 0.000000691 40 1 0.000000366 -0.000002165 -0.000000839 41 1 -0.000000487 0.000003327 0.000000578 42 1 0.000000024 -0.000003553 0.000003779 43 1 0.000000720 -0.000003772 -0.000002305 44 1 -0.000000882 0.000001087 0.000006593 45 1 0.000000488 -0.000002312 -0.000001912 46 1 -0.000000257 0.000002342 -0.000000577 47 1 0.000000202 -0.000000702 -0.000001335 48 1 -0.000000522 0.000003977 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006593 RMS 0.000001803 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 0.000000026 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 Trust test= 0.00D+00 RLast= 9.33D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -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 --- 0.00052 0.00238 0.00289 0.00322 0.00525 Eigenvalues --- 0.00706 0.00963 0.01395 0.01419 0.01474 Eigenvalues --- 0.01736 0.01750 0.01890 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02118 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02265 0.02399 Eigenvalues --- 0.02445 0.02573 0.02922 0.03768 0.04337 Eigenvalues --- 0.04779 0.04899 0.05326 0.05504 0.05597 Eigenvalues --- 0.05619 0.05789 0.05869 0.06416 0.07102 Eigenvalues --- 0.07939 0.08290 0.08357 0.09402 0.12654 Eigenvalues --- 0.14062 0.14960 0.15614 0.15987 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16022 Eigenvalues --- 0.16037 0.16064 0.16135 0.16318 0.17053 Eigenvalues --- 0.17877 0.18849 0.19504 0.19982 0.21974 Eigenvalues --- 0.22432 0.22747 0.23000 0.23926 0.23987 Eigenvalues --- 0.24151 0.24349 0.24834 0.24942 0.24994 Eigenvalues --- 0.25096 0.25587 0.25773 0.26109 0.26295 Eigenvalues --- 0.27460 0.28070 0.28540 0.28886 0.30356 Eigenvalues --- 0.31180 0.31749 0.33164 0.34257 0.34427 Eigenvalues --- 0.34539 0.34657 0.34702 0.34828 0.35131 Eigenvalues --- 0.35369 0.35437 0.35458 0.35538 0.35614 Eigenvalues --- 0.35650 0.35662 0.35714 0.35918 0.36106 Eigenvalues --- 0.36211 0.40657 0.41052 0.41388 0.41703 Eigenvalues --- 0.42049 0.42523 0.43930 0.44245 0.45152 Eigenvalues --- 0.45659 0.46154 0.46269 0.46891 0.47110 Eigenvalues --- 0.47167 0.48139 0.48787 0.49370 0.50472 Eigenvalues --- 0.51255 0.53077 0.53712 0.54855 0.59280 Eigenvalues --- 0.62687 0.63351 1.25458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.76053778D-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= 5.16131289D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 -0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 0.00000 0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 0.00000 0.00000 0.00000 0.00000 2.65945 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62405 0.00000 0.00000 0.00000 0.00000 2.62405 R46 2.04681 0.00000 0.00000 0.00000 0.00000 2.04681 R47 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70508 -0.00000 0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 -0.00000 0.00000 -0.00000 -0.00000 1.55793 A2 1.87564 0.00000 0.00000 0.00000 0.00000 1.87564 A3 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A4 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A5 2.27512 -0.00000 0.00000 0.00000 0.00000 2.27512 A6 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A7 1.79287 0.00000 0.00000 0.00000 0.00000 1.79287 A8 1.79306 -0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93049 0.00000 0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91033 -0.00000 0.00000 -0.00000 -0.00000 1.91033 A14 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.97973 0.00000 0.00000 0.00000 0.00000 1.97973 A17 1.85175 0.00000 0.00000 0.00000 0.00000 1.85175 A18 1.91836 -0.00000 0.00000 -0.00000 -0.00000 1.91836 A19 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A20 1.86906 -0.00000 0.00000 0.00000 0.00000 1.86906 A21 1.95458 -0.00000 0.00000 0.00000 0.00000 1.95458 A22 1.88916 0.00000 0.00000 0.00000 0.00000 1.88916 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A25 1.94226 0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90639 -0.00000 0.00000 -0.00000 -0.00000 1.90639 A27 2.14559 0.00000 0.00000 0.00000 0.00000 2.14559 A28 2.10994 -0.00000 0.00000 -0.00000 -0.00000 2.10994 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A31 1.93231 -0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91789 -0.00000 0.00000 -0.00000 -0.00000 1.91789 A33 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A36 1.97867 0.00000 0.00000 0.00000 0.00000 1.97867 A37 2.10640 -0.00000 0.00000 0.00000 0.00000 2.10640 A38 2.19749 -0.00000 0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13340 0.00000 0.00000 0.00000 0.00000 2.13340 A43 2.05949 0.00000 0.00000 -0.00000 -0.00000 2.05949 A44 2.09027 -0.00000 0.00000 0.00000 0.00000 2.09027 A45 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A46 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A47 2.20739 -0.00000 0.00000 -0.00000 -0.00000 2.20739 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12529 0.00000 0.00000 0.00000 0.00000 2.12529 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A53 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A55 2.14361 0.00000 0.00000 0.00000 0.00000 2.14361 A56 2.21037 -0.00000 0.00000 -0.00000 -0.00000 2.21037 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10399 0.00000 0.00000 0.00000 0.00000 2.10400 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06867 0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08420 0.00000 0.00000 0.00000 0.00000 2.08420 A62 2.13031 -0.00000 0.00000 -0.00000 -0.00000 2.13031 A63 2.12478 0.00000 0.00000 -0.00000 -0.00000 2.12478 A64 2.08905 -0.00000 0.00000 -0.00000 -0.00000 2.08905 A65 2.06936 -0.00000 0.00000 0.00000 0.00000 2.06936 A66 2.00297 -0.00000 0.00000 -0.00000 -0.00000 2.00297 A67 2.12315 0.00000 0.00000 0.00000 0.00000 2.12315 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A71 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A72 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A73 2.07512 -0.00000 0.00000 0.00000 0.00000 2.07512 A74 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A75 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A76 2.09777 -0.00000 0.00000 0.00000 0.00000 2.09777 A77 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A78 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A79 2.09862 -0.00000 0.00000 -0.00000 -0.00000 2.09862 A80 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.08917 0.00000 0.00000 0.00000 0.00000 2.08917 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14144 A85 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11229 D3 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13669 D5 -2.79917 -0.00000 0.00000 0.00000 0.00000 -2.79917 D6 -0.72163 0.00000 0.00000 0.00000 0.00000 -0.72163 D7 1.40265 0.00000 0.00000 0.00000 0.00000 1.40265 D8 3.12276 -0.00000 0.00000 -0.00000 -0.00000 3.12276 D9 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D10 -0.98761 0.00000 0.00000 -0.00000 -0.00000 -0.98761 D11 1.10355 -0.00000 0.00000 -0.00000 -0.00000 1.10355 D12 -3.12407 0.00000 0.00000 -0.00000 -0.00000 -3.12407 D13 2.13339 0.00000 0.00000 -0.00000 -0.00000 2.13339 D14 -2.05863 -0.00000 0.00000 -0.00000 -0.00000 -2.05863 D15 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D16 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D17 -3.13813 -0.00000 0.00000 0.00000 0.00000 -3.13813 D18 -3.12534 0.00000 0.00000 0.00000 0.00000 -3.12534 D19 0.02228 0.00000 0.00000 0.00000 0.00000 0.02228 D20 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D21 -3.11145 0.00000 0.00000 0.00000 0.00000 -3.11144 D22 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D23 -3.13482 -0.00000 0.00000 0.00000 0.00000 -3.13482 D24 0.00639 -0.00000 0.00000 0.00000 0.00000 0.00639 D25 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D26 0.00601 -0.00000 0.00000 -0.00000 -0.00000 0.00601 D27 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D28 -0.00790 0.00000 0.00000 -0.00000 -0.00000 -0.00790 D29 3.13815 -0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92748 0.00000 0.00000 0.00000 0.00000 -0.92748 D31 1.24905 -0.00000 0.00000 0.00000 0.00000 1.24905 D32 -2.98715 0.00000 0.00000 0.00000 0.00000 -2.98715 D33 -2.99514 0.00000 0.00000 0.00000 0.00000 -2.99514 D34 -0.81862 -0.00000 0.00000 -0.00000 -0.00000 -0.81862 D35 1.22837 0.00000 0.00000 0.00000 0.00000 1.22837 D36 1.16681 -0.00000 0.00000 0.00000 0.00000 1.16681 D37 -2.93985 -0.00000 0.00000 -0.00000 -0.00000 -2.93985 D38 -0.89286 -0.00000 0.00000 0.00000 0.00000 -0.89286 D39 1.14747 0.00000 0.00000 -0.00000 -0.00000 1.14747 D40 -0.93897 0.00000 0.00000 -0.00000 -0.00000 -0.93897 D41 -3.03915 0.00000 0.00000 0.00000 0.00000 -3.03915 D42 -3.08880 -0.00000 0.00000 -0.00000 -0.00000 -3.08880 D43 1.10795 -0.00000 0.00000 -0.00000 -0.00000 1.10795 D44 -0.99224 0.00000 0.00000 0.00000 0.00000 -0.99224 D45 -0.97824 -0.00000 0.00000 -0.00000 -0.00000 -0.97824 D46 -3.06467 -0.00000 0.00000 -0.00000 -0.00000 -3.06468 D47 1.11833 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0.00000 0.00001 0.00001 0.00608 D103 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D104 -3.13605 0.00000 0.00000 0.00001 0.00001 -3.13604 D105 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D107 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D108 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D109 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D110 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D111 3.13688 -0.00000 0.00000 -0.00001 -0.00001 3.13687 D112 -0.00292 -0.00000 0.00000 -0.00000 -0.00000 -0.00293 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D115 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D119 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13964 D120 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 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=-5.122544D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779940 2.571993 2 9 0 -3.577650 -1.138805 1.743284 3 9 0 -7.049567 -1.127805 -1.420192 4 8 0 -0.882453 0.273913 -1.280066 5 7 0 -2.121935 2.064592 0.711929 6 7 0 1.551453 -1.020813 0.240460 7 7 0 -1.799095 2.770805 -0.408039 8 7 0 -3.447306 3.818491 0.734073 9 7 0 8.667664 0.998201 -1.656491 10 6 0 -1.573596 -0.217640 -0.146267 11 6 0 -0.893231 -1.575707 0.259529 12 6 0 -1.442873 0.809695 1.014327 13 6 0 -3.058478 -0.466947 -0.481464 14 6 0 -0.817691 -2.546807 -0.933171 15 6 0 0.479780 -1.401761 0.870072 16 6 0 -3.987514 -0.910656 0.465090 17 6 0 -3.547713 -0.259665 -1.777328 18 6 0 2.665923 -0.992445 1.062474 19 6 0 -5.327038 -1.140316 0.184438 20 6 0 -4.884687 -0.476040 -2.111361 21 6 0 -3.104835 2.705827 1.373164 22 6 0 2.426156 -1.373413 2.361618 23 6 0 -5.752072 -0.912962 -1.118856 24 6 0 3.960955 -0.571666 0.497355 25 6 0 -2.625160 3.807580 -0.348059 26 6 0 5.140728 -0.578242 1.264587 27 6 0 4.032389 -0.149707 -0.842681 28 6 0 6.350648 -0.176136 0.717119 29 6 0 5.237581 0.254368 -1.401616 30 6 0 6.408257 0.244514 -0.624008 31 6 0 7.654127 0.659986 -1.193468 32 1 0 -1.532854 -2.017383 1.027980 33 1 0 -0.384381 1.023913 1.174688 34 1 0 -1.873933 0.421712 1.936102 35 1 0 -0.168616 -2.145206 -1.712302 36 1 0 -1.810702 -2.718070 -1.355570 37 1 0 -0.414630 -3.508505 -0.604758 38 1 0 -1.072457 1.231311 -1.347539 39 1 0 -2.850935 0.073428 -2.536656 40 1 0 -6.007283 -1.482457 0.954563 41 1 0 -5.250656 -0.312075 -3.118261 42 1 0 -3.526627 2.336869 2.297232 43 1 0 3.115652 -1.435938 3.190317 44 1 0 -2.626682 4.576437 -1.108213 45 1 0 5.120331 -0.902806 2.299026 46 1 0 3.127586 -0.142359 -1.438023 47 1 0 7.252194 -0.186781 1.319563 48 1 0 5.278694 0.578226 -2.435819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466414 0.000000 3 F 8.798675 4.697011 0.000000 4 O 4.665610 4.289581 6.325958 0.000000 5 N 5.154574 3.666681 6.246511 2.951422 0.000000 6 N 2.575306 5.346036 8.760523 3.148367 4.820351 7 N 6.013318 4.803801 6.617483 2.799130 1.362825 8 N 7.242691 5.060660 6.487140 4.816560 2.198468 9 N 9.384242 12.886930 15.862128 9.584937 11.097839 10 C 3.910841 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742111 2.980822 6.412161 2.421854 1.458539 13 C 5.065558 2.381268 4.152919 2.433459 2.951269 14 C 3.921277 4.094295 6.409918 2.842709 5.066795 15 C 1.766468 4.158652 7.874734 3.047402 4.336995 16 C 5.269991 1.361551 3.602445 3.753688 3.520428 17 C 6.310294 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282287 10.028594 4.436455 5.691392 19 C 6.573573 2.343152 2.354167 4.888676 4.563153 20 C 7.452724 4.123820 2.364153 4.155882 4.696656 21 C 6.043855 3.891239 6.169318 4.229990 1.347036 22 C 1.723907 6.040121 10.205476 5.188685 5.935190 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661890 11.190080 5.228082 6.633057 25 C 7.157818 5.454143 6.714379 4.048761 2.101147 26 C 4.723135 8.749485 12.494533 6.593947 7.748307 27 C 4.999918 8.098038 11.140016 4.952418 6.722770 28 C 6.100978 10.027504 13.602924 7.517250 8.763877 29 C 6.319790 9.462537 12.364658 6.121272 7.868065 30 C 6.794778 10.355480 13.551022 7.320228 8.823921 31 C 8.222166 11.747893 14.813718 8.545745 10.058571 32 H 2.777857 2.337680 6.100740 3.316646 4.136354 33 H 3.336634 3.898413 7.469137 2.614650 2.077559 34 H 3.494425 2.318414 6.360260 3.368771 2.063773 35 H 4.399843 4.957360 6.961891 2.559009 5.235909 36 H 4.789112 3.901164 5.475293 3.133578 5.219700 37 H 3.803834 4.597115 7.096130 3.870606 5.975614 38 H 5.272895 4.631051 6.426240 0.978399 2.457066 39 H 6.527018 4.507273 4.507546 2.343957 3.879366 40 H 6.968257 2.577459 2.617556 5.860229 5.266532 41 H 8.408999 5.207403 2.604791 4.775304 5.487057 42 H 5.952663 3.519911 6.183390 4.903519 2.135528 43 H 2.455671 6.854377 11.166173 6.236406 6.769670 44 H 8.089812 6.457505 7.224793 4.645813 3.142778 45 H 4.452008 8.718912 12.727515 7.087171 7.985909 46 H 4.934352 7.488244 10.224768 4.034681 6.086904 47 H 6.797185 10.879862 14.592195 8.552357 9.659824 48 H 7.142858 9.942229 12.487116 6.275994 8.178442 6 7 8 9 10 6 N 0.000000 7 N 5.101283 0.000000 8 N 6.974963 2.262447 0.000000 9 N 7.636445 10.688956 12.666543 0.000000 10 C 3.249704 3.008352 4.536093 10.423169 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572231 12 C 3.593831 2.448668 3.626175 10.459052 1.555469 13 C 4.698873 3.474835 4.471431 11.875595 1.542526 14 C 3.052689 5.432856 7.086015 10.151957 2.572087 15 C 1.300006 4.923123 6.533876 8.898582 2.579039 16 C 5.544614 4.370892 4.767495 12.972986 2.584768 17 C 5.536452 3.757175 4.790467 12.280564 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476036 19 C 6.879757 5.300404 5.331534 14.276342 3.879307 20 C 6.873990 4.792097 5.348416 13.639887 3.858975 21 C 6.070575 2.209495 1.328061 12.275444 3.633183 22 C 2.321367 6.534393 8.006393 7.792700 4.860383 23 C 7.429728 5.449902 5.579600 14.555768 4.346155 24 C 2.464433 6.720865 8.614630 5.408941 5.583086 25 C 6.411226 1.326983 1.359063 11.710357 4.165201 26 C 3.758670 7.885108 9.662662 4.843258 6.870421 27 C 2.843776 6.536399 8.612700 4.844146 5.649485 28 C 4.896218 8.738921 10.580985 3.518757 7.971249 29 C 4.232025 7.538863 9.627637 3.519051 6.941961 30 C 5.092828 8.590076 10.571178 2.595956 8.009482 31 C 6.490290 9.717812 11.701854 1.164489 9.328330 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966671 2.749195 4.169571 9.484500 2.168089 34 H 4.085260 3.319464 3.931728 11.151875 2.198917 35 H 2.834815 5.341042 7.231890 9.378911 2.853409 36 H 4.090486 5.570072 7.054907 11.121932 2.787612 37 H 3.281538 6.433131 8.042043 10.193361 3.518978 38 H 3.805089 1.944404 4.082465 9.747807 1.947731 39 H 5.318906 3.593497 5.007876 11.589133 2.725854 40 H 7.606415 6.136430 5.890853 15.110438 4.740165 41 H 7.619186 5.363090 5.929091 14.056074 4.728893 42 H 6.425826 3.239006 2.155218 12.888937 4.038630 43 H 3.364625 7.402674 8.758686 7.761534 5.882694 44 H 7.113715 2.106051 2.154513 11.860296 5.001750 45 H 4.121713 8.288672 9.906772 5.643005 7.159440 46 H 2.464382 5.815460 7.977189 5.660483 4.876004 47 H 5.861614 9.677693 11.439594 3.502090 8.946742 48 H 4.859189 7.682082 9.833138 3.502692 7.268379 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512418 17 C 3.595417 3.656121 1.400564 3.660142 4.953162 18 C 3.694928 4.486896 5.952198 4.305137 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770965 4.823808 2.447792 4.713456 6.206723 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642256 6.243878 4.770224 2.452324 23 C 5.093870 5.107564 2.803684 5.201158 6.559782 24 C 4.962639 5.601498 7.088124 5.364983 3.598132 25 C 5.687575 3.498744 4.298505 6.632310 6.185606 26 C 6.197881 6.732964 8.383797 6.648920 4.749553 27 C 5.245005 5.860669 7.107146 5.410874 4.137897 28 C 7.392021 7.861245 9.489617 7.728430 5.999386 29 C 6.610251 7.125562 8.378041 6.688224 5.526300 30 C 7.576646 8.040138 9.494502 7.752508 6.331613 31 C 8.953594 9.362275 10.795223 9.062173 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110598 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261512 3.162506 35 H 2.176583 4.217781 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454339 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809302 3.776282 39 H 3.790897 3.890271 2.135157 3.683868 4.987549 40 H 5.161908 5.107971 3.433494 5.623900 6.488115 41 H 5.656269 5.730258 3.432539 5.424004 7.066265 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527925 7.248503 5.805891 3.511769 44 H 6.536394 4.482737 5.100489 7.351442 7.021579 45 H 6.385552 6.903533 8.649510 6.957726 4.881145 46 H 4.593815 5.273474 6.267994 4.647737 3.731523 47 H 8.330710 8.757302 10.470538 8.704457 6.895202 48 H 7.070854 7.558873 8.626722 7.013536 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206803 2.430562 0.000000 21 C 3.831797 4.349239 6.861151 4.598268 5.043220 22 C 6.704187 7.352443 1.374919 8.056455 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955760 7.851854 1.474287 9.310644 9.222794 25 C 4.977848 4.408673 7.281854 5.662630 5.154037 26 C 9.169214 9.211066 2.517354 10.538347 10.579055 27 C 8.161382 7.638298 2.491395 9.467585 9.012785 28 C 10.367287 10.208173 3.789832 11.729525 11.589780 29 C 9.483894 8.808335 3.773553 10.773666 10.173374 30 C 10.516301 10.035221 4.287114 11.844344 11.413238 31 C 11.863623 11.254682 5.718565 13.177647 12.623587 32 H 2.750827 3.875433 4.322200 3.984551 4.844171 33 H 4.150742 4.513163 3.658229 5.485831 5.770679 34 H 2.899363 4.129816 4.834601 4.175188 5.123725 35 H 4.566084 3.870114 4.130720 5.587194 5.018634 36 H 3.364529 3.039546 5.372605 4.150368 3.879085 37 H 4.545205 4.663270 4.312775 5.510254 5.607772 38 H 4.046135 2.921407 4.972800 5.106176 4.246360 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978511 3.405824 1.083819 42 H 3.757070 4.831612 7.138392 4.449291 5.403006 43 H 7.626123 8.394137 2.219608 8.966700 9.645445 44 H 5.868163 4.968289 7.983483 6.453227 5.624271 45 H 9.290653 9.600275 2.749767 10.661868 10.942305 46 H 7.405185 6.684946 2.681093 8.666543 8.047438 47 H 11.295360 11.235392 4.663590 12.666287 12.615815 48 H 9.823169 8.890507 4.640219 11.058964 10.223065 21 22 23 24 25 21 C 0.000000 22 C 6.943278 0.000000 23 C 5.129684 8.899951 0.000000 24 C 7.838010 2.544383 9.852488 0.000000 25 C 2.099180 7.726631 5.714475 7.954208 0.000000 26 C 8.876159 3.033921 11.155533 1.407321 9.063391 27 C 8.000251 3.787476 9.818071 1.406715 7.760653 28 C 9.906678 4.420349 12.263342 2.432154 9.877739 29 C 9.127155 4.971490 11.055093 2.432734 8.692410 30 C 10.027247 5.233429 12.225311 2.812985 9.714638 31 C 11.248482 6.641162 13.498367 4.244451 10.783590 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880089 6.150117 4.678311 3.884411 34 H 2.655033 4.679135 5.114107 6.091200 4.152810 35 H 6.455540 4.891353 5.748529 4.940847 6.582661 36 H 6.208013 5.794528 4.341526 6.430584 6.653009 37 H 7.054594 4.629046 5.957300 5.383811 7.647054 38 H 3.702295 5.725621 5.152572 5.655934 3.169702 39 H 4.720242 7.343986 3.376347 7.484866 4.334146 40 H 5.112842 8.550707 2.165300 10.020197 6.412494 41 H 5.821098 9.491520 2.147115 9.899184 5.615943 42 H 1.080713 7.014696 5.213795 8.231830 3.158037 43 H 7.690950 1.079840 9.873146 2.951872 8.542336 44 H 3.144050 8.542343 6.316778 8.513388 1.081193 45 H 9.029552 2.735685 11.396981 2.167909 9.443909 46 H 7.406619 4.055215 8.918746 2.150463 7.062869 47 H 10.753516 5.077856 13.250818 3.414149 10.784155 48 H 9.450852 5.912806 11.208739 3.414995 8.789674 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831091 6.161130 8.101631 7.543379 8.420598 33 H 5.753416 4.995500 6.856391 6.231853 7.069844 34 H 7.117324 6.552313 8.335891 7.857607 8.670653 35 H 6.285410 4.731459 7.230500 5.922959 7.081695 36 H 7.730877 6.403222 8.795743 7.649561 8.767175 37 H 6.553082 5.578003 7.656437 6.836789 7.786996 38 H 6.978635 5.312396 7.832382 6.385445 7.580128 39 H 8.873601 7.092214 9.763118 8.169770 9.456222 40 H 11.188917 10.285977 12.429051 11.619600 12.634078 41 H 11.281004 9.559265 12.219610 10.642877 11.935716 42 H 9.202568 8.554580 10.313705 9.738050 10.564729 43 H 2.923185 4.331266 4.262512 5.333438 5.311708 44 H 9.619436 8.170078 10.320428 8.978474 10.031457 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387980 3.254228 0.000000 34 H 10.031696 2.624921 1.777966 0.000000 35 H 8.326680 3.063760 4.292386 4.775775 0.000000 36 H 10.050897 2.499894 4.736986 4.549433 1.775352 37 H 9.100975 2.477842 4.869307 4.902259 1.773630 38 H 8.746623 4.050811 2.622612 3.475646 3.514377 39 H 10.606816 4.337680 4.556467 4.591449 3.577252 40 H 13.994221 4.506889 6.160144 4.655520 6.453017 41 H 13.083698 5.824211 6.625323 6.122686 5.582491 42 H 11.832421 4.954356 3.585760 2.555315 6.887786 43 H 6.648927 5.159688 4.729044 5.469906 5.943496 44 H 11.001859 7.016997 4.781211 5.205404 7.182444 45 H 4.589113 6.864599 5.939548 7.127819 6.753316 46 H 4.603601 5.596122 4.529940 6.059545 3.866727 47 H 2.682143 8.978485 7.733307 9.167147 8.252034 48 H 2.681940 8.070457 6.730884 8.384406 6.133005 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842552 0.000000 39 H 3.204608 4.743212 2.432628 0.000000 40 H 4.947196 6.149318 6.084137 4.957008 0.000000 41 H 4.552930 6.318386 4.793208 2.499107 4.304669 42 H 6.468367 7.230108 4.530957 5.380167 4.748017 43 H 6.824801 5.582205 6.726560 8.406936 9.393013 44 H 7.344171 8.397198 3.696318 4.729464 7.238350 45 H 8.043039 6.771811 7.496834 9.374324 11.223519 46 H 5.570258 4.957072 4.419900 6.082456 9.537618 47 H 9.782630 8.574209 8.855746 10.817179 13.327630 48 H 7.892530 7.243486 6.476726 8.145910 11.963042 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.691004 0.000000 44 H 5.901109 4.174042 9.359509 0.000000 45 H 11.715517 9.233926 2.257735 10.082043 0.000000 46 H 8.546750 8.023544 4.805727 7.448988 4.302888 47 H 13.267676 11.113399 4.708619 11.232744 2.452933 48 H 10.588936 10.150284 6.355235 8.957856 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690366 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2515937860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000002 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2123. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2435 1658. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1651 1449. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000613 -0.000003273 -0.000002465 2 9 0.000000442 -0.000002844 -0.000000822 3 9 -0.000000023 0.000000829 -0.000000180 4 8 -0.000000265 0.000001530 0.000000639 5 7 -0.000000106 -0.000001337 0.000003206 6 7 0.000000163 -0.000000122 -0.000001419 7 7 -0.000000502 0.000000343 0.000003941 8 7 -0.000000372 -0.000001558 0.000005677 9 7 -0.000000372 0.000003466 -0.000000029 10 6 0.000000048 -0.000000077 0.000000093 11 6 0.000000373 -0.000000500 -0.000001755 12 6 0.000000090 -0.000001659 0.000001444 13 6 0.000000056 0.000000203 0.000000020 14 6 0.000000221 0.000001110 -0.000003079 15 6 0.000000170 -0.000001184 -0.000001764 16 6 0.000000181 -0.000001262 -0.000000237 17 6 -0.000000317 0.000001828 0.000000254 18 6 0.000000595 -0.000000934 -0.000001683 19 6 0.000000160 -0.000001052 -0.000000514 20 6 -0.000000292 0.000002053 0.000000307 21 6 -0.000000356 -0.000002105 0.000004226 22 6 0.000000580 -0.000002789 -0.000002165 23 6 -0.000000139 0.000000602 -0.000000168 24 6 0.000000161 -0.000000068 -0.000001330 25 6 -0.000000669 0.000000047 0.000005708 26 6 0.000000053 -0.000000944 -0.000001556 27 6 -0.000000130 0.000001623 -0.000000557 28 6 0.000000105 -0.000000055 -0.000001013 29 6 -0.000000445 0.000002568 -0.000000466 30 6 -0.000000110 0.000001781 -0.000000689 31 6 -0.000000274 0.000002700 -0.000000283 32 1 0.000000456 -0.000001585 -0.000002300 33 1 0.000000036 -0.000001621 0.000001533 34 1 0.000000227 -0.000002852 0.000000999 35 1 0.000000015 0.000002210 -0.000002687 36 1 0.000000150 0.000001498 -0.000003179 37 1 0.000000402 0.000000722 -0.000004452 38 1 -0.000000448 0.000001625 0.000001948 39 1 -0.000000439 0.000002922 0.000000685 40 1 0.000000369 -0.000002167 -0.000000832 41 1 -0.000000472 0.000003328 0.000000596 42 1 0.000000029 -0.000003604 0.000003823 43 1 0.000000726 -0.000003791 -0.000002259 44 1 -0.000000863 0.000001022 0.000006635 45 1 0.000000560 -0.000002267 -0.000001938 46 1 -0.000000193 0.000002338 -0.000000588 47 1 0.000000284 -0.000000676 -0.000001309 48 1 -0.000000478 0.000003978 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006635 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000156 RMS 0.000000041 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 45 DE= 1.82D-11 DEPred=-5.12D-12 R=-3.55D+00 Trust test=-3.55D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -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 --- 0.00053 0.00238 0.00299 0.00328 0.00527 Eigenvalues --- 0.00706 0.00964 0.01394 0.01411 0.01471 Eigenvalues --- 0.01737 0.01748 0.01889 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02119 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02401 Eigenvalues --- 0.02445 0.02581 0.02920 0.03766 0.04369 Eigenvalues --- 0.04785 0.04904 0.05327 0.05506 0.05620 Eigenvalues --- 0.05626 0.05807 0.05849 0.06427 0.07107 Eigenvalues --- 0.07934 0.08287 0.08362 0.09403 0.12686 Eigenvalues --- 0.13976 0.15045 0.15667 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16023 Eigenvalues --- 0.16038 0.16070 0.16135 0.16344 0.17033 Eigenvalues --- 0.17874 0.18878 0.19560 0.20004 0.21976 Eigenvalues --- 0.22433 0.22747 0.23082 0.23955 0.24008 Eigenvalues --- 0.24141 0.24352 0.24845 0.24985 0.24995 Eigenvalues --- 0.25099 0.25592 0.25774 0.26128 0.26305 Eigenvalues --- 0.27557 0.28117 0.28592 0.28874 0.30494 Eigenvalues --- 0.31058 0.31785 0.33085 0.34276 0.34428 Eigenvalues --- 0.34539 0.34651 0.34706 0.34838 0.35123 Eigenvalues --- 0.35327 0.35434 0.35462 0.35538 0.35621 Eigenvalues --- 0.35656 0.35668 0.35706 0.35929 0.36112 Eigenvalues --- 0.36214 0.40737 0.41148 0.41382 0.41635 Eigenvalues --- 0.42057 0.42531 0.43893 0.44300 0.45137 Eigenvalues --- 0.45655 0.46211 0.46300 0.46933 0.47117 Eigenvalues --- 0.47179 0.48131 0.48802 0.49361 0.50642 Eigenvalues --- 0.51249 0.53132 0.53750 0.54874 0.59417 Eigenvalues --- 0.62486 0.63493 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-2.06190266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.27457 0.72543 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 -0.00000 0.00000 -0.00000 3.33814 R2 3.25771 0.00000 -0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 -0.00000 0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 0.00000 0.00000 -0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 -0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 -0.00000 0.00000 2.45666 R11 2.61750 0.00000 0.00000 -0.00000 0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 0.00000 -0.00000 2.50967 R14 2.56826 -0.00000 -0.00000 0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97109 0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 -0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 -0.00000 0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06112 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63608 -0.00000 -0.00000 0.00000 -0.00000 2.63608 R31 2.04670 0.00000 0.00000 -0.00000 0.00000 2.04670 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62592 0.00000 0.00000 -0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 0.00000 0.00000 2.65945 R41 2.65831 -0.00000 -0.00000 0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62211 0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R45 2.62405 -0.00000 -0.00000 0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 -0.00000 0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R50 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70508 0.00000 0.00000 -0.00000 0.00000 2.70508 A1 1.55793 0.00000 0.00000 -0.00000 0.00000 1.55793 A2 1.87564 -0.00000 -0.00000 0.00000 -0.00000 1.87564 A3 2.10127 0.00000 0.00000 -0.00000 0.00000 2.10127 A4 1.90665 -0.00000 -0.00000 0.00000 -0.00000 1.90665 A5 2.27512 -0.00000 -0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A7 1.79287 -0.00000 -0.00000 0.00000 -0.00000 1.79287 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 0.00000 -0.00000 0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 -0.00000 0.00000 0.00000 0.00000 1.93049 A12 1.91936 -0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 -0.00000 -0.00000 0.00000 -0.00000 1.92814 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.97973 -0.00000 -0.00000 0.00000 -0.00000 1.97973 A17 1.85175 -0.00000 -0.00000 0.00000 -0.00000 1.85175 A18 1.91836 0.00000 0.00000 -0.00000 0.00000 1.91836 A19 1.89485 -0.00000 -0.00000 -0.00000 -0.00000 1.89485 A20 1.86906 0.00000 -0.00000 -0.00000 -0.00000 1.86906 A21 1.95458 0.00000 -0.00000 -0.00000 -0.00000 1.95458 A22 1.88916 -0.00000 -0.00000 0.00000 -0.00000 1.88916 A23 1.87310 -0.00000 -0.00000 0.00000 -0.00000 1.87310 A24 1.89722 -0.00000 0.00000 -0.00000 0.00000 1.89722 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90639 0.00000 0.00000 -0.00000 0.00000 1.90639 A27 2.14559 -0.00000 -0.00000 0.00000 -0.00000 2.14559 A28 2.10994 0.00000 0.00000 0.00000 0.00000 2.10994 A29 2.02765 0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A31 1.93231 0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A33 1.89906 -0.00000 -0.00000 0.00000 -0.00000 1.89906 A34 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 -0.00000 -0.00000 -0.00000 -0.00000 1.97867 A37 2.10640 0.00000 -0.00000 -0.00000 -0.00000 2.10640 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A41 2.16136 -0.00000 -0.00000 0.00000 -0.00000 2.16136 A42 2.13340 -0.00000 -0.00000 0.00000 -0.00000 2.13340 A43 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A44 2.09027 0.00000 -0.00000 -0.00000 -0.00000 2.09027 A45 1.99848 -0.00000 -0.00000 -0.00000 -0.00000 1.99848 A46 2.07731 0.00000 0.00000 -0.00000 0.00000 2.07731 A47 2.20739 0.00000 0.00000 0.00000 0.00000 2.20739 A48 2.04637 0.00000 0.00000 -0.00000 0.00000 2.04637 A49 2.11152 -0.00000 -0.00000 0.00000 -0.00000 2.11152 A50 2.12529 -0.00000 -0.00000 0.00000 0.00000 2.12529 A51 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12073 -0.00000 -0.00000 -0.00000 -0.00000 2.12073 A53 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92919 -0.00000 -0.00000 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2.07512 -0.00000 -0.00000 -0.00000 -0.00000 2.07512 A74 2.09649 -0.00000 -0.00000 0.00000 -0.00000 2.09649 A75 2.09269 -0.00000 0.00000 0.00000 0.00000 2.09269 A76 2.09777 0.00000 -0.00000 -0.00000 -0.00000 2.09777 A77 2.09273 -0.00000 -0.00000 0.00000 -0.00000 2.09273 A78 2.09232 -0.00000 -0.00000 0.00000 -0.00000 2.09232 A79 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A80 2.09225 -0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.08917 -0.00000 -0.00000 0.00000 -0.00000 2.08917 A82 2.09636 0.00000 0.00000 -0.00000 0.00000 2.09636 A83 2.09766 0.00000 0.00000 -0.00000 0.00000 2.09766 A84 3.14144 0.00000 -0.00000 -0.00000 -0.00000 3.14144 A85 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D1 0.00671 0.00000 0.00000 -0.00000 0.00000 0.00671 D2 3.11229 0.00000 0.00000 -0.00000 0.00000 3.11229 D3 -0.00335 -0.00000 0.00000 0.00000 0.00000 -0.00335 D4 3.13669 -0.00000 0.00000 0.00000 0.00000 3.13670 D5 -2.79917 0.00000 -0.00000 -0.00000 -0.00000 -2.79917 D6 -0.72163 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.580791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779944 2.571987 2 9 0 -3.577649 -1.138816 1.743279 3 9 0 -7.049568 -1.127799 -1.420196 4 8 0 -0.882454 0.273922 -1.280063 5 7 0 -2.121937 2.064589 0.711941 6 7 0 1.551454 -1.020813 0.240455 7 7 0 -1.799098 2.770808 -0.408024 8 7 0 -3.447310 3.818487 0.734095 9 7 0 8.667669 0.998187 -1.656494 10 6 0 -1.573597 -0.217638 -0.146266 11 6 0 -0.893230 -1.575706 0.259522 12 6 0 -1.442875 0.809691 1.014333 13 6 0 -3.058479 -0.466944 -0.481465 14 6 0 -0.817690 -2.546801 -0.933183 15 6 0 0.479781 -1.401762 0.870066 16 6 0 -3.987514 -0.910659 0.465086 17 6 0 -3.547713 -0.259654 -1.777328 18 6 0 2.665923 -0.992445 1.062470 19 6 0 -5.327038 -1.140319 0.184433 20 6 0 -4.884688 -0.476028 -2.111362 21 6 0 -3.104838 2.705820 1.373180 22 6 0 2.426155 -1.373416 2.361614 23 6 0 -5.752072 -0.912956 -1.118859 24 6 0 3.960956 -0.571666 0.497352 25 6 0 -2.625164 3.807582 -0.348037 26 6 0 5.140718 -0.578190 1.264602 27 6 0 4.032402 -0.149761 -0.842699 28 6 0 6.350639 -0.176087 0.717134 29 6 0 5.237594 0.254310 -1.401635 30 6 0 6.408260 0.244507 -0.624010 31 6 0 7.654132 0.659975 -1.193471 32 1 0 -1.532852 -2.017387 1.027971 33 1 0 -0.384382 1.023909 1.174694 34 1 0 -1.873934 0.421704 1.936106 35 1 0 -0.168616 -2.145195 -1.712312 36 1 0 -1.810701 -2.718062 -1.355583 37 1 0 -0.414629 -3.508500 -0.604774 38 1 0 -1.072459 1.231320 -1.347532 39 1 0 -2.850936 0.073444 -2.536655 40 1 0 -6.007282 -1.482465 0.954556 41 1 0 -5.250657 -0.312058 -3.118261 42 1 0 -3.526629 2.336856 2.297246 43 1 0 3.115651 -1.435946 3.190312 44 1 0 -2.626688 4.576443 -1.108188 45 1 0 5.120313 -0.902706 2.299056 46 1 0 3.127607 -0.142453 -1.438054 47 1 0 7.252177 -0.186691 1.319591 48 1 0 5.278716 0.578126 -2.435851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466412 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665607 4.289581 6.325958 0.000000 5 N 5.154569 3.666682 6.246510 2.951422 0.000000 6 N 2.575306 5.346036 8.760524 3.148369 4.820354 7 N 6.013314 4.803801 6.617481 2.799130 1.362825 8 N 7.242685 5.060661 6.487139 4.816561 2.198468 9 N 9.384243 12.886934 15.862131 9.584942 11.097852 10 C 3.910839 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742106 2.980822 6.412160 2.421853 1.458539 13 C 5.065556 2.381268 4.152919 2.433459 2.951269 14 C 3.921279 4.094294 6.409918 2.842710 5.066795 15 C 1.766468 4.158651 7.874735 3.047402 4.336996 16 C 5.269989 1.361551 3.602445 3.753688 3.520428 17 C 6.310293 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282286 10.028595 4.436455 5.691392 19 C 6.573571 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043849 3.891240 6.169317 4.229990 1.347036 22 C 1.723907 6.040119 10.205476 5.188683 5.935187 23 C 7.538891 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661890 11.190081 5.228083 6.633060 25 C 7.157813 5.454144 6.714377 4.048761 2.101147 26 C 4.723135 8.749478 12.494530 6.593938 7.748282 27 C 4.999919 8.098049 11.140023 4.952435 6.722808 28 C 6.100979 10.027499 13.602922 7.517244 8.763859 29 C 6.319791 9.462547 12.364664 6.121288 7.868102 30 C 6.794779 10.355483 13.551024 7.320231 8.823930 31 C 8.222167 11.747896 14.813721 8.545750 10.058582 32 H 2.777856 2.337680 6.100740 3.316646 4.136354 33 H 3.336629 3.898413 7.469137 2.614650 2.077559 34 H 3.494420 2.318415 6.360260 3.368771 2.063773 35 H 4.399845 4.957360 6.961891 2.559010 5.235910 36 H 4.789114 3.901162 5.475293 3.133578 5.219700 37 H 3.803838 4.597114 7.096130 3.870606 5.975614 38 H 5.272892 4.631051 6.426239 0.978399 2.457066 39 H 6.527017 4.507273 4.507546 2.343957 3.879365 40 H 6.968255 2.577459 2.617556 5.860229 5.266532 41 H 8.408998 5.207403 2.604791 4.775304 5.487056 42 H 5.952657 3.519912 6.183390 4.903519 2.135528 43 H 2.455670 6.854375 11.166172 6.236405 6.769667 44 H 8.089807 6.457506 7.224790 4.645813 3.142778 45 H 4.452008 8.718898 12.727509 7.087154 7.985860 46 H 4.934352 7.488263 10.224779 4.034714 6.086972 47 H 6.797185 10.879852 14.592190 8.552344 9.659789 48 H 7.142859 9.942244 12.487126 6.276019 8.178499 6 7 8 9 10 6 N 0.000000 7 N 5.101286 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636445 10.688970 12.666560 0.000000 10 C 3.249706 3.008352 4.536093 10.423174 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593833 2.448668 3.626175 10.459061 1.555469 13 C 4.698874 3.474834 4.471431 11.875599 1.542526 14 C 3.052689 5.432856 7.086015 10.151953 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544615 4.370891 4.767495 12.972989 2.584768 17 C 5.536454 3.757173 4.790466 12.280567 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476036 19 C 6.879758 5.300403 5.331534 14.276346 3.879307 20 C 6.873991 4.792095 5.348415 13.639890 3.858975 21 C 6.070578 2.209495 1.328061 12.275458 3.633183 22 C 2.321367 6.534390 8.006389 7.792701 4.860381 23 C 7.429729 5.449900 5.579599 14.555771 4.346155 24 C 2.464433 6.720868 8.614633 5.408941 5.583087 25 C 6.411229 1.326983 1.359063 11.710373 4.165201 26 C 3.758671 7.885082 9.662630 4.843258 6.870413 27 C 2.843775 6.536441 8.612744 4.844146 5.649500 28 C 4.896219 8.738902 10.580961 3.518758 7.971243 29 C 4.232024 7.538904 9.627682 3.519051 6.941975 30 C 5.092828 8.590086 10.571189 2.595956 8.009485 31 C 6.490290 9.717824 11.701868 1.164489 9.328334 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966674 2.749195 4.169571 9.484509 2.168089 34 H 4.085263 3.319464 3.931728 11.151884 2.198917 35 H 2.834815 5.341042 7.231891 9.378907 2.853410 36 H 4.090486 5.570072 7.054907 11.121928 2.787612 37 H 3.281536 6.433131 8.042043 10.193354 3.518978 38 H 3.805092 1.944404 4.082465 9.747815 1.947731 39 H 5.318907 3.593495 5.007875 11.589137 2.725854 40 H 7.606416 6.136430 5.890853 15.110441 4.740165 41 H 7.619187 5.363087 5.929089 14.056077 4.728893 42 H 6.425828 3.239006 2.155218 12.888949 4.038630 43 H 3.364625 7.402673 8.758683 7.761536 5.882693 44 H 7.113718 2.106051 2.154513 11.860314 5.001750 45 H 4.121715 8.288621 9.906711 5.643005 7.159423 46 H 2.464379 5.815538 7.977268 5.660483 4.876032 47 H 5.861615 9.677657 11.439549 3.502090 8.946730 48 H 4.859187 7.682148 9.833211 3.502692 7.268400 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512418 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486896 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642253 6.243877 4.770225 2.452324 23 C 5.093871 5.107564 2.803684 5.201159 6.559783 24 C 4.962639 5.601500 7.088125 5.364983 3.598132 25 C 5.687575 3.498744 4.298504 6.632311 6.185606 26 C 6.197883 6.732944 8.383791 6.648933 4.749554 27 C 5.245004 5.860697 7.107157 5.410857 4.137896 28 C 7.392022 7.861231 9.489612 7.728439 5.999387 29 C 6.610250 7.125589 8.378051 6.688209 5.526299 30 C 7.576646 8.040144 9.494505 7.752505 6.331613 31 C 8.953595 9.362283 10.795227 9.062170 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261512 3.162506 35 H 2.176583 4.217781 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809303 3.776282 39 H 3.790898 3.890271 2.135157 3.683869 4.987550 40 H 5.161908 5.107971 3.433495 5.623899 6.488115 41 H 5.656270 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527922 7.248502 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351443 7.021579 45 H 6.385556 6.903495 8.649498 6.957750 4.881148 46 H 4.593812 5.273526 6.268015 4.647704 3.731522 47 H 8.330712 8.757276 10.470528 8.704474 6.895203 48 H 7.070852 7.558914 8.626738 7.013512 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831798 4.349239 6.861151 4.598268 5.043219 22 C 6.704186 7.352442 1.374919 8.056454 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851856 1.474287 9.310645 9.222795 25 C 4.977848 4.408671 7.281854 5.662629 5.154035 26 C 9.169208 9.211060 2.517354 10.538343 10.579051 27 C 8.161392 7.638308 2.491395 9.467593 9.012794 28 C 10.367282 10.208169 3.789832 11.729521 11.589777 29 C 9.483903 8.808345 3.773553 10.773674 10.173382 30 C 10.516304 10.035224 4.287114 11.844346 11.413240 31 C 11.863626 11.254685 5.718565 13.177649 12.623590 32 H 2.750827 3.875434 4.322200 3.984551 4.844171 33 H 4.150742 4.513162 3.658229 5.485831 5.770679 34 H 2.899363 4.129816 4.834600 4.175188 5.123725 35 H 4.566084 3.870115 4.130722 5.587194 5.018635 36 H 3.364529 3.039547 5.372606 4.150367 3.879086 37 H 4.545205 4.663271 4.312776 5.510254 5.607773 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831611 7.138391 4.449292 5.403006 43 H 7.626121 8.394137 2.219608 8.966699 9.645445 44 H 5.868163 4.968287 7.983483 6.453226 5.624268 45 H 9.290641 9.600265 2.749768 10.661858 10.942297 46 H 7.405203 6.684964 2.681093 8.666558 8.047452 47 H 11.295351 11.235384 4.663590 12.666279 12.615809 48 H 9.823184 8.890522 4.640219 11.058977 10.223078 21 22 23 24 25 21 C 0.000000 22 C 6.943274 0.000000 23 C 5.129683 8.899951 0.000000 24 C 7.838012 2.544384 9.852489 0.000000 25 C 2.099180 7.726628 5.714473 7.954211 0.000000 26 C 8.876131 3.033920 11.155529 1.407321 9.063362 27 C 8.000291 3.787477 9.818079 1.406715 7.760699 28 C 9.906656 4.420349 12.263339 2.432154 9.877715 29 C 9.127194 4.971491 11.055100 2.432734 8.692456 30 C 10.027256 5.233430 12.225313 2.812986 9.714650 31 C 11.248494 6.641163 13.498370 4.244452 10.783604 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880086 6.150117 4.678313 3.884411 34 H 2.655032 4.679132 5.114107 6.091202 4.152810 35 H 6.455541 4.891355 5.748529 4.940848 6.582662 36 H 6.208013 5.794529 4.341526 6.430584 6.653009 37 H 7.054594 4.629049 5.957301 5.383811 7.647054 38 H 3.702295 5.725619 5.152572 5.655937 3.169702 39 H 4.720241 7.343986 3.376347 7.484867 4.334145 40 H 5.112842 8.550706 2.165300 10.020198 6.412493 41 H 5.821096 9.491520 2.147115 9.899185 5.615940 42 H 1.080713 7.014692 5.213795 8.231832 3.158037 43 H 7.690947 1.079840 9.873145 2.951873 8.542333 44 H 3.144050 8.542340 6.316776 8.513392 1.081193 45 H 9.029496 2.735684 11.396973 2.167909 9.443851 46 H 7.406690 4.055217 8.918759 2.150463 7.062952 47 H 10.753476 5.077855 13.250811 3.414150 10.784112 48 H 9.450914 5.912807 11.208751 3.414996 8.789749 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831092 6.161127 8.101633 7.543377 8.420598 33 H 5.753393 4.995534 6.856374 6.231884 7.069851 34 H 7.117306 6.552338 8.335878 7.857631 8.670659 35 H 6.285423 4.731441 7.230511 5.922943 7.081693 36 H 7.730889 6.403208 8.795753 7.649548 8.767173 37 H 6.553103 5.577976 7.656452 6.836764 7.786991 38 H 6.978619 5.312424 7.832370 6.385472 7.580134 39 H 8.873596 7.092225 9.763114 8.169780 9.456225 40 H 11.188912 10.285985 12.429047 11.619607 12.634081 41 H 11.281000 9.559273 12.219607 10.642884 11.935719 42 H 9.202540 8.554617 10.313684 9.738087 10.564738 43 H 2.923184 4.331269 4.262512 5.333440 5.311709 44 H 9.619405 8.170127 10.320404 8.978523 10.031469 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.387989 3.254227 0.000000 34 H 10.031703 2.624921 1.777966 0.000000 35 H 8.326677 3.063760 4.292387 4.775776 0.000000 36 H 10.050894 2.499894 4.736986 4.549433 1.775352 37 H 9.100969 2.477841 4.869307 4.902259 1.773629 38 H 8.746631 4.050811 2.622612 3.475646 3.514377 39 H 10.606819 4.337680 4.556466 4.591449 3.577253 40 H 13.994224 4.506890 6.160144 4.655520 6.453017 41 H 13.083701 5.824212 6.625322 6.122686 5.582492 42 H 11.832432 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159687 4.729041 5.469904 5.943498 44 H 11.001875 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864603 5.939503 7.127782 6.753341 46 H 4.603601 5.596118 4.530002 6.059591 3.866688 47 H 2.682143 8.978487 7.733278 9.167123 8.252051 48 H 2.681941 8.070453 6.730932 8.384443 6.132978 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204610 4.743214 2.432626 0.000000 40 H 4.947195 6.149318 6.084137 4.957008 0.000000 41 H 4.552931 6.318387 4.793207 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380167 4.748017 43 H 6.824802 5.582207 6.726559 8.406935 9.393012 44 H 7.344171 8.397198 3.696318 4.729462 7.238349 45 H 8.043062 6.771851 7.496805 9.374314 11.223510 46 H 5.570229 4.957021 4.419954 6.082476 9.537632 47 H 9.782645 8.574235 8.855725 10.817171 13.327623 48 H 7.892507 7.243447 6.476768 8.145926 11.963054 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.691000 0.000000 44 H 5.901106 4.174042 9.359507 0.000000 45 H 11.715510 9.233871 2.257732 10.081984 0.000000 46 H 8.546763 8.023609 4.805730 7.449073 4.302888 47 H 13.267671 11.113360 4.708618 11.232699 2.452932 48 H 10.588947 10.150342 6.355238 8.957938 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2514247837 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2296. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3500 3069. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2429. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3466 482. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 4 cycles NFock= 4 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 0.000000688 -0.000003304 -0.000002351 2 9 0.000000451 -0.000002854 -0.000000768 3 9 -0.000000083 0.000000817 -0.000000195 4 8 -0.000000256 0.000001545 0.000000626 5 7 -0.000000155 -0.000001310 0.000003192 6 7 0.000000185 -0.000000104 -0.000001484 7 7 -0.000000500 0.000000247 0.000004108 8 7 -0.000000427 -0.000001471 0.000005682 9 7 -0.000000456 0.000003445 0.000000012 10 6 -0.000000004 -0.000000059 0.000000101 11 6 0.000000255 -0.000000491 -0.000001807 12 6 0.000000031 -0.000001554 0.000001434 13 6 -0.000000018 0.000000165 0.000000027 14 6 0.000000209 0.000001092 -0.000003100 15 6 0.000000347 -0.000001095 -0.000001814 16 6 0.000000176 -0.000001220 -0.000000444 17 6 -0.000000275 0.000001805 0.000000365 18 6 0.000000281 -0.000001043 -0.000001612 19 6 0.000000192 -0.000001047 -0.000000498 20 6 -0.000000304 0.000002046 0.000000312 21 6 -0.000000178 -0.000002289 0.000004199 22 6 0.000000588 -0.000002775 -0.000002102 23 6 -0.000000043 0.000000615 -0.000000123 24 6 0.000000146 -0.000000098 -0.000001282 25 6 -0.000000680 0.000000084 0.000005625 26 6 0.000000324 -0.000000928 -0.000001490 27 6 -0.000000130 0.000001705 -0.000000779 28 6 0.000000132 -0.000000030 -0.000001181 29 6 -0.000000281 0.000002611 -0.000000405 30 6 -0.000000183 0.000001734 -0.000000580 31 6 -0.000000246 0.000002709 -0.000000308 32 1 0.000000457 -0.000001602 -0.000002288 33 1 0.000000033 -0.000001630 0.000001538 34 1 0.000000248 -0.000002854 0.000000995 35 1 0.000000025 0.000002223 -0.000002687 36 1 0.000000160 0.000001504 -0.000003169 37 1 0.000000407 0.000000718 -0.000004443 38 1 -0.000000422 0.000001601 0.000001931 39 1 -0.000000443 0.000002913 0.000000691 40 1 0.000000368 -0.000002165 -0.000000838 41 1 -0.000000481 0.000003327 0.000000586 42 1 0.000000018 -0.000003581 0.000003818 43 1 0.000000730 -0.000003773 -0.000002293 44 1 -0.000000869 0.000001044 0.000006618 45 1 0.000000497 -0.000002307 -0.000001915 46 1 -0.000000236 0.000002346 -0.000000579 47 1 0.000000229 -0.000000696 -0.000001332 48 1 -0.000000505 0.000003985 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006618 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000010 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 46 DE= -1.64D-11 DEPred=-1.58D-11 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -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 --- 0.00053 0.00237 0.00281 0.00332 0.00523 Eigenvalues --- 0.00707 0.00963 0.01390 0.01420 0.01474 Eigenvalues --- 0.01738 0.01753 0.01893 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02118 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02401 Eigenvalues --- 0.02445 0.02576 0.02927 0.03768 0.04358 Eigenvalues --- 0.04782 0.04902 0.05329 0.05504 0.05598 Eigenvalues --- 0.05621 0.05790 0.05869 0.06435 0.07105 Eigenvalues --- 0.07958 0.08293 0.08362 0.09402 0.12632 Eigenvalues --- 0.14063 0.14972 0.15595 0.15989 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16024 Eigenvalues --- 0.16040 0.16067 0.16135 0.16336 0.17048 Eigenvalues --- 0.17867 0.18863 0.19492 0.20026 0.21977 Eigenvalues --- 0.22430 0.22754 0.22999 0.23917 0.23984 Eigenvalues --- 0.24164 0.24355 0.24845 0.24957 0.24993 Eigenvalues --- 0.25096 0.25590 0.25774 0.26117 0.26311 Eigenvalues --- 0.27524 0.28123 0.28601 0.28897 0.30362 Eigenvalues --- 0.31160 0.31790 0.33446 0.34265 0.34429 Eigenvalues --- 0.34541 0.34671 0.34705 0.34837 0.35137 Eigenvalues --- 0.35367 0.35437 0.35458 0.35538 0.35618 Eigenvalues --- 0.35662 0.35671 0.35735 0.35927 0.36112 Eigenvalues --- 0.36346 0.40718 0.41056 0.41416 0.41690 Eigenvalues --- 0.42077 0.42526 0.43920 0.44322 0.45207 Eigenvalues --- 0.45651 0.46188 0.46292 0.46952 0.47119 Eigenvalues --- 0.47192 0.48139 0.48799 0.49437 0.50490 Eigenvalues --- 0.51259 0.53063 0.53732 0.54889 0.59463 Eigenvalues --- 0.62655 0.63508 1.25556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.59163192D-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: 0.76259 0.23741 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000746 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 -0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 -0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 -0.00000 0.00000 0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 0.00000 0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 -0.00000 -0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06593 0.00000 -0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 -0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 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 0.000050 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.290872D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779946 2.571988 2 9 0 -3.577649 -1.138813 1.743280 3 9 0 -7.049568 -1.127799 -1.420194 4 8 0 -0.882454 0.273919 -1.280065 5 7 0 -2.121936 2.064589 0.711938 6 7 0 1.551454 -1.020813 0.240456 7 7 0 -1.799096 2.770807 -0.408028 8 7 0 -3.447307 3.818488 0.734088 9 7 0 8.667667 0.998194 -1.656492 10 6 0 -1.573597 -0.217639 -0.146267 11 6 0 -0.893231 -1.575707 0.259524 12 6 0 -1.442874 0.809691 1.014331 13 6 0 -3.058478 -0.466945 -0.481465 14 6 0 -0.817691 -2.546804 -0.933180 15 6 0 0.479781 -1.401763 0.870067 16 6 0 -3.987514 -0.910658 0.465088 17 6 0 -3.547713 -0.259657 -1.777328 18 6 0 2.665923 -0.992446 1.062471 19 6 0 -5.327038 -1.140317 0.184435 20 6 0 -4.884688 -0.476031 -2.111361 21 6 0 -3.104836 2.705822 1.373175 22 6 0 2.426155 -1.373417 2.361615 23 6 0 -5.752073 -0.912957 -1.118858 24 6 0 3.960955 -0.571666 0.497353 25 6 0 -2.625161 3.807581 -0.348044 26 6 0 5.140720 -0.578202 1.264598 27 6 0 4.032398 -0.149747 -0.842694 28 6 0 6.350641 -0.176098 0.717130 29 6 0 5.237590 0.254325 -1.401629 30 6 0 6.408258 0.244510 -0.624009 31 6 0 7.654130 0.659980 -1.193470 32 1 0 -1.532853 -2.017387 1.027973 33 1 0 -0.384381 1.023909 1.174692 34 1 0 -1.873933 0.421706 1.936105 35 1 0 -0.168616 -2.145199 -1.712310 36 1 0 -1.810702 -2.718064 -1.355580 37 1 0 -0.414630 -3.508502 -0.604770 38 1 0 -1.072458 1.231316 -1.347534 39 1 0 -2.850936 0.073439 -2.536655 40 1 0 -6.007283 -1.482461 0.954559 41 1 0 -5.250657 -0.312062 -3.118260 42 1 0 -3.526627 2.336860 2.297242 43 1 0 3.115651 -1.435947 3.190313 44 1 0 -2.626684 4.576442 -1.108195 45 1 0 5.120317 -0.902730 2.299049 46 1 0 3.127601 -0.142430 -1.438046 47 1 0 7.252181 -0.186712 1.319584 48 1 0 5.278710 0.578152 -2.435842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466413 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665608 4.289581 6.325958 0.000000 5 N 5.154571 3.666682 6.246510 2.951421 0.000000 6 N 2.575306 5.346036 8.760524 3.148368 4.820352 7 N 6.013316 4.803801 6.617482 2.799130 1.362825 8 N 7.242688 5.060661 6.487139 4.816561 2.198468 9 N 9.384243 12.886932 15.862129 9.584940 11.097846 10 C 3.910840 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742108 2.980822 6.412161 2.421853 1.458539 13 C 5.065557 2.381268 4.152919 2.433459 2.951269 14 C 3.921278 4.094295 6.409918 2.842710 5.066795 15 C 1.766468 4.158651 7.874734 3.047402 4.336996 16 C 5.269990 1.361551 3.602445 3.753688 3.520428 17 C 6.310294 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282286 10.028595 4.436455 5.691391 19 C 6.573572 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043852 3.891240 6.169317 4.229990 1.347036 22 C 1.723907 6.040120 10.205476 5.188684 5.935188 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661889 11.190080 5.228082 6.633058 25 C 7.157816 5.454144 6.714377 4.048761 2.101147 26 C 4.723135 8.749479 12.494530 6.593940 7.748287 27 C 4.999919 8.098045 11.140021 4.952430 6.722797 28 C 6.100979 10.027500 13.602922 7.517245 8.763861 29 C 6.319790 9.462544 12.364662 6.121283 7.868090 30 C 6.794779 10.355481 13.551023 7.320229 8.823925 31 C 8.222167 11.747894 14.813719 8.545748 10.058576 32 H 2.777856 2.337680 6.100740 3.316646 4.136354 33 H 3.336632 3.898413 7.469137 2.614650 2.077559 34 H 3.494422 2.318415 6.360260 3.368771 2.063773 35 H 4.399844 4.957360 6.961891 2.559010 5.235910 36 H 4.789113 3.901163 5.475294 3.133578 5.219700 37 H 3.803836 4.597114 7.096131 3.870606 5.975614 38 H 5.272893 4.631051 6.426239 0.978399 2.457066 39 H 6.527018 4.507273 4.507546 2.343957 3.879365 40 H 6.968255 2.577459 2.617555 5.860229 5.266532 41 H 8.408998 5.207403 2.604791 4.775304 5.487056 42 H 5.952660 3.519912 6.183390 4.903519 2.135528 43 H 2.455671 6.854375 11.166172 6.236406 6.769668 44 H 8.089809 6.457506 7.224791 4.645813 3.142778 45 H 4.452009 8.718901 12.727511 7.087158 7.985871 46 H 4.934352 7.488257 10.224776 4.034705 6.086953 47 H 6.797185 10.879854 14.592191 8.552347 9.659795 48 H 7.142859 9.942240 12.487123 6.276011 8.178482 6 7 8 9 10 6 N 0.000000 7 N 5.101284 0.000000 8 N 6.974964 2.262447 0.000000 9 N 7.636445 10.688964 12.666551 0.000000 10 C 3.249705 3.008352 4.536093 10.423171 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593832 2.448668 3.626175 10.459056 1.555469 13 C 4.698874 3.474834 4.471431 11.875597 1.542526 14 C 3.052689 5.432856 7.086015 10.151955 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544615 4.370891 4.767495 12.972988 2.584768 17 C 5.536453 3.757174 4.790466 12.280566 2.561106 18 C 1.385119 6.021697 7.786174 6.883047 4.476036 19 C 6.879758 5.300404 5.331534 14.276344 3.879307 20 C 6.873991 4.792095 5.348415 13.639889 3.858975 21 C 6.070576 2.209495 1.328061 12.275451 3.633183 22 C 2.321367 6.534391 8.006390 7.792701 4.860381 23 C 7.429728 5.449901 5.579599 14.555770 4.346155 24 C 2.464433 6.720866 8.614630 5.408941 5.583086 25 C 6.411228 1.326983 1.359063 11.710365 4.165201 26 C 3.758670 7.885086 9.662636 4.843258 6.870414 27 C 2.843775 6.536429 8.612731 4.844146 5.649495 28 C 4.896219 8.738904 10.580964 3.518758 7.971243 29 C 4.232024 7.538891 9.627668 3.519051 6.941970 30 C 5.092828 8.590081 10.571183 2.595956 8.009484 31 C 6.490290 9.717818 11.701861 1.164489 9.328332 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966672 2.749195 4.169571 9.484505 2.168089 34 H 4.085261 3.319464 3.931728 11.151880 2.198917 35 H 2.834816 5.341042 7.231891 9.378909 2.853410 36 H 4.090487 5.570072 7.054907 11.121930 2.787612 37 H 3.281537 6.433131 8.042043 10.193358 3.518978 38 H 3.805091 1.944404 4.082465 9.747811 1.947731 39 H 5.318907 3.593496 5.007875 11.589136 2.725854 40 H 7.606415 6.136430 5.890853 15.110439 4.740165 41 H 7.619187 5.363088 5.929090 14.056076 4.728893 42 H 6.425826 3.239006 2.155218 12.888943 4.038630 43 H 3.364625 7.402674 8.758684 7.761536 5.882693 44 H 7.113716 2.106051 2.154512 11.860305 5.001751 45 H 4.121715 8.288632 9.906724 5.643005 7.159427 46 H 2.464380 5.815516 7.977246 5.660483 4.876024 47 H 5.861615 9.677664 11.439557 3.502090 8.946732 48 H 4.859187 7.682129 9.833189 3.502692 7.268393 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512418 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486895 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642254 6.243877 4.770225 2.452324 23 C 5.093871 5.107564 2.803684 5.201159 6.559783 24 C 4.962639 5.601498 7.088124 5.364984 3.598132 25 C 5.687576 3.498744 4.298504 6.632311 6.185606 26 C 6.197883 6.732948 8.383792 6.648931 4.749554 27 C 5.245004 5.860688 7.107154 5.410862 4.137896 28 C 7.392022 7.861233 9.489613 7.728438 5.999387 29 C 6.610250 7.125580 8.378048 6.688213 5.526299 30 C 7.576646 8.040141 9.494503 7.752507 6.331613 31 C 8.953595 9.362279 10.795225 9.062172 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162506 35 H 2.176583 4.217781 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809303 3.776282 39 H 3.790898 3.890271 2.135157 3.683869 4.987550 40 H 5.161908 5.107971 3.433495 5.623900 6.488115 41 H 5.656269 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527923 7.248503 5.805891 3.511769 44 H 6.536394 4.482737 5.100489 7.351443 7.021579 45 H 6.385555 6.903503 8.649501 6.957745 4.881147 46 H 4.593812 5.273512 6.268009 4.647712 3.731522 47 H 8.330712 8.757281 10.470530 8.704470 6.895202 48 H 7.070852 7.558901 8.626733 7.013518 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831797 4.349239 6.861150 4.598268 5.043219 22 C 6.704186 7.352443 1.374919 8.056454 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955760 7.851855 1.474287 9.310645 9.222795 25 C 4.977848 4.408672 7.281853 5.662629 5.154036 26 C 9.169209 9.211062 2.517354 10.538343 10.579052 27 C 8.161389 7.638305 2.491395 9.467591 9.012791 28 C 10.367283 10.208169 3.789832 11.729521 11.589777 29 C 9.483900 8.808342 3.773553 10.773671 10.173380 30 C 10.516303 10.035223 4.287114 11.844345 11.413239 31 C 11.863624 11.254684 5.718565 13.177648 12.623589 32 H 2.750827 3.875434 4.322200 3.984551 4.844171 33 H 4.150742 4.513163 3.658228 5.485831 5.770679 34 H 2.899363 4.129816 4.834600 4.175188 5.123725 35 H 4.566084 3.870115 4.130722 5.587195 5.018635 36 H 3.364529 3.039547 5.372606 4.150368 3.879086 37 H 4.545205 4.663271 4.312776 5.510254 5.607773 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831611 7.138390 4.449292 5.403006 43 H 7.626122 8.394137 2.219608 8.966699 9.645445 44 H 5.868163 4.968288 7.983482 6.453227 5.624269 45 H 9.290644 9.600268 2.749768 10.661860 10.942299 46 H 7.405198 6.684959 2.681093 8.666553 8.047448 47 H 11.295353 11.235386 4.663590 12.666281 12.615810 48 H 9.823179 8.890518 4.640219 11.058973 10.223074 21 22 23 24 25 21 C 0.000000 22 C 6.943275 0.000000 23 C 5.129683 8.899951 0.000000 24 C 7.838010 2.544384 9.852489 0.000000 25 C 2.099180 7.726629 5.714474 7.954209 0.000000 26 C 8.876136 3.033920 11.155530 1.407321 9.063367 27 C 8.000279 3.787477 9.818076 1.406715 7.760685 28 C 9.906659 4.420350 12.263339 2.432154 9.877718 29 C 9.127182 4.971491 11.055098 2.432734 8.692441 30 C 10.027251 5.233430 12.225312 2.812986 9.714644 31 C 11.248488 6.641163 13.498369 4.244452 10.783597 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880087 6.150117 4.678311 3.884411 34 H 2.655033 4.679133 5.114106 6.091200 4.152810 35 H 6.455541 4.891354 5.748529 4.940848 6.582661 36 H 6.208013 5.794529 4.341527 6.430584 6.653009 37 H 7.054594 4.629048 5.957301 5.383812 7.647054 38 H 3.702295 5.725620 5.152572 5.655935 3.169702 39 H 4.720241 7.343986 3.376347 7.484867 4.334145 40 H 5.112842 8.550706 2.165300 10.020197 6.412493 41 H 5.821097 9.491520 2.147115 9.899185 5.615941 42 H 1.080713 7.014693 5.213795 8.231830 3.158037 43 H 7.690948 1.079840 9.873145 2.951873 8.542334 44 H 3.144050 8.542341 6.316776 8.513389 1.081193 45 H 9.029509 2.735684 11.396975 2.167909 9.443864 46 H 7.406670 4.055216 8.918755 2.150463 7.062929 47 H 10.753484 5.077856 13.250813 3.414150 10.784120 48 H 9.450896 5.912807 11.208747 3.414996 8.789727 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831092 6.161128 8.101632 7.543378 8.420598 33 H 5.753397 4.995523 6.856376 6.231874 7.069847 34 H 7.117309 6.552330 8.335879 7.857624 8.670656 35 H 6.285421 4.731446 7.230509 5.922948 7.081694 36 H 7.730886 6.403212 8.795751 7.649552 8.767174 37 H 6.553099 5.577984 7.656450 6.836772 7.786994 38 H 6.978622 5.312415 7.832372 6.385464 7.580131 39 H 8.873597 7.092222 9.763115 8.169777 9.456223 40 H 11.188913 10.285983 12.429048 11.619605 12.634080 41 H 11.281001 9.559271 12.219608 10.642882 11.935718 42 H 9.202546 8.554606 10.313687 9.738075 10.564733 43 H 2.923184 4.331268 4.262512 5.333440 5.311709 44 H 9.619411 8.170112 10.320407 8.978508 10.031463 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387985 3.254228 0.000000 34 H 10.031699 2.624921 1.777966 0.000000 35 H 8.326679 3.063760 4.292386 4.775776 0.000000 36 H 10.050895 2.499894 4.736986 4.549433 1.775352 37 H 9.100972 2.477841 4.869307 4.902259 1.773629 38 H 8.746628 4.050811 2.622612 3.475646 3.514377 39 H 10.606818 4.337680 4.556466 4.591449 3.577253 40 H 13.994223 4.506890 6.160144 4.655520 6.453017 41 H 13.083700 5.824212 6.625323 6.122686 5.582493 42 H 11.832427 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159688 4.729042 5.469905 5.943497 44 H 11.001867 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864602 5.939513 7.127790 6.753336 46 H 4.603601 5.596119 4.529985 6.059578 3.866698 47 H 2.682143 8.978487 7.733283 9.167127 8.252047 48 H 2.681941 8.070454 6.730918 8.384432 6.132985 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204609 4.743213 2.432627 0.000000 40 H 4.947196 6.149318 6.084137 4.957008 0.000000 41 H 4.552931 6.318387 4.793207 2.499107 4.304669 42 H 6.468367 7.230108 4.530957 5.380167 4.748017 43 H 6.824802 5.582206 6.726560 8.406936 9.393012 44 H 7.344171 8.397198 3.696318 4.729462 7.238350 45 H 8.043057 6.771842 7.496812 9.374317 11.223512 46 H 5.570236 4.957035 4.419940 6.082471 9.537628 47 H 9.782642 8.574230 8.855729 10.817173 13.327625 48 H 7.892513 7.243458 6.476756 8.145922 11.963050 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.691001 0.000000 44 H 5.901107 4.174042 9.359508 0.000000 45 H 11.715512 9.233883 2.257733 10.081997 0.000000 46 H 8.546760 8.023591 4.805729 7.449050 4.302888 47 H 13.267672 11.113367 4.708619 11.232707 2.452932 48 H 10.588944 10.150325 6.355237 8.957914 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2514966067 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 547. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3408 471. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 547. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2427 773. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000679 -0.000003308 -0.000002348 2 9 0.000000451 -0.000002850 -0.000000782 3 9 -0.000000080 0.000000818 -0.000000194 4 8 -0.000000263 0.000001545 0.000000640 5 7 -0.000000185 -0.000001263 0.000003188 6 7 0.000000186 -0.000000106 -0.000001484 7 7 -0.000000485 0.000000251 0.000004089 8 7 -0.000000439 -0.000001501 0.000005726 9 7 -0.000000483 0.000003432 0.000000024 10 6 -0.000000010 -0.000000059 0.000000088 11 6 0.000000272 -0.000000498 -0.000001810 12 6 0.000000034 -0.000001572 0.000001438 13 6 -0.000000016 0.000000165 0.000000024 14 6 0.000000205 0.000001098 -0.000003099 15 6 0.000000344 -0.000001089 -0.000001807 16 6 0.000000198 -0.000001220 -0.000000430 17 6 -0.000000268 0.000001807 0.000000372 18 6 0.000000312 -0.000001026 -0.000001636 19 6 0.000000185 -0.000001048 -0.000000503 20 6 -0.000000293 0.000002050 0.000000310 21 6 -0.000000200 -0.000002291 0.000004233 22 6 0.000000590 -0.000002773 -0.000002108 23 6 -0.000000063 0.000000610 -0.000000121 24 6 0.000000154 -0.000000091 -0.000001286 25 6 -0.000000642 0.000000050 0.000005603 26 6 0.000000245 -0.000000932 -0.000001503 27 6 -0.000000142 0.000001675 -0.000000716 28 6 0.000000125 -0.000000048 -0.000001087 29 6 -0.000000362 0.000002600 -0.000000461 30 6 -0.000000206 0.000001729 -0.000000583 31 6 -0.000000122 0.000002752 -0.000000362 32 1 0.000000455 -0.000001602 -0.000002287 33 1 0.000000032 -0.000001627 0.000001538 34 1 0.000000247 -0.000002851 0.000000995 35 1 0.000000022 0.000002219 -0.000002685 36 1 0.000000163 0.000001505 -0.000003169 37 1 0.000000407 0.000000718 -0.000004445 38 1 -0.000000417 0.000001608 0.000001923 39 1 -0.000000446 0.000002913 0.000000694 40 1 0.000000367 -0.000002167 -0.000000836 41 1 -0.000000482 0.000003328 0.000000585 42 1 0.000000026 -0.000003577 0.000003801 43 1 0.000000727 -0.000003777 -0.000002289 44 1 -0.000000869 0.000001058 0.000006606 45 1 0.000000507 -0.000002288 -0.000001921 46 1 -0.000000221 0.000002336 -0.000000589 47 1 0.000000249 -0.000000678 -0.000001328 48 1 -0.000000487 0.000003975 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006606 RMS 0.000001802 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 0.000000017 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 47 DE= -3.64D-12 DEPred=-1.29D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 2.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -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 --- 0.00049 0.00239 0.00301 0.00331 0.00530 Eigenvalues --- 0.00705 0.00964 0.01395 0.01412 0.01473 Eigenvalues --- 0.01739 0.01749 0.01891 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02119 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02267 0.02402 Eigenvalues --- 0.02445 0.02582 0.02925 0.03767 0.04404 Eigenvalues --- 0.04784 0.04908 0.05329 0.05506 0.05620 Eigenvalues --- 0.05624 0.05809 0.05856 0.06445 0.07108 Eigenvalues --- 0.07923 0.08295 0.08366 0.09403 0.12676 Eigenvalues --- 0.14026 0.15039 0.15659 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16024 Eigenvalues --- 0.16040 0.16068 0.16133 0.16347 0.17043 Eigenvalues --- 0.17871 0.18907 0.19557 0.20008 0.21982 Eigenvalues --- 0.22434 0.22761 0.23069 0.23956 0.24004 Eigenvalues --- 0.24153 0.24361 0.24843 0.24971 0.24995 Eigenvalues --- 0.25098 0.25591 0.25773 0.26132 0.26329 Eigenvalues --- 0.27587 0.28156 0.28599 0.28902 0.30475 Eigenvalues --- 0.31121 0.31782 0.33027 0.34284 0.34428 Eigenvalues --- 0.34540 0.34648 0.34707 0.34836 0.35135 Eigenvalues --- 0.35346 0.35436 0.35461 0.35538 0.35622 Eigenvalues --- 0.35661 0.35675 0.35708 0.35935 0.36110 Eigenvalues --- 0.36210 0.40759 0.41138 0.41405 0.41639 Eigenvalues --- 0.42071 0.42536 0.43919 0.44246 0.45176 Eigenvalues --- 0.45668 0.46210 0.46295 0.46921 0.47115 Eigenvalues --- 0.47182 0.48130 0.48797 0.49393 0.50604 Eigenvalues --- 0.51264 0.53092 0.53739 0.54912 0.59403 Eigenvalues --- 0.62379 0.63492 1.25622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.88646533D-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: 0.36038 0.63962 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 -0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00000 0.00000 2.54970 R5 2.67568 0.00000 -0.00000 0.00000 -0.00000 2.67568 R6 1.84891 0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 0.00000 -0.00000 0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 -0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06112 0.00000 -0.00000 0.00000 0.00000 2.06112 R27 2.06476 0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 -0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 -0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62592 -0.00000 -0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 -0.00000 0.00000 0.00000 0.00000 2.65945 R41 2.65831 -0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62211 0.00000 -0.00000 0.00000 -0.00000 2.62211 R44 2.04913 -0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62405 0.00000 0.00000 0.00000 0.00000 2.62405 R46 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R50 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0.00297 -0.00000 -0.00000 -0.00000 -0.00000 0.00297 D79 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 -0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 0.00000 -0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00032 0.00000 -0.00000 0.00000 -0.00000 -0.00032 D86 -3.14020 -0.00000 -0.00000 0.00000 -0.00000 -3.14020 D87 3.13991 0.00000 0.00000 -0.00000 0.00000 3.13991 D88 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00003 D89 -3.09177 -0.00000 -0.00001 -0.00000 -0.00001 -3.09177 D90 0.05036 -0.00000 -0.00001 0.00000 -0.00001 0.05035 D91 0.05124 -0.00000 -0.00001 0.00000 -0.00001 0.05123 D92 -3.08983 -0.00000 -0.00001 0.00000 -0.00001 -3.08983 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00011 0.00000 -0.00000 -0.00000 -0.00000 0.00011 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D114 -3.14067 -0.00000 -0.00000 0.00000 -0.00000 -3.14067 D115 3.14013 0.00000 0.00000 -0.00000 0.00000 3.14013 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 -0.00000 0.00000 -0.00017 D118 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D119 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D120 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D121 0.00065 0.00000 -0.00000 0.00000 -0.00000 0.00065 D122 -3.14137 0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.612997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779945 2.571987 2 9 0 -3.577650 -1.138815 1.743279 3 9 0 -7.049567 -1.127799 -1.420196 4 8 0 -0.882454 0.273921 -1.280063 5 7 0 -2.121937 2.064589 0.711940 6 7 0 1.551454 -1.020813 0.240456 7 7 0 -1.799097 2.770808 -0.408025 8 7 0 -3.447309 3.818487 0.734092 9 7 0 8.667668 0.998190 -1.656494 10 6 0 -1.573597 -0.217638 -0.146266 11 6 0 -0.893230 -1.575706 0.259523 12 6 0 -1.442875 0.809691 1.014333 13 6 0 -3.058478 -0.466944 -0.481465 14 6 0 -0.817690 -2.546802 -0.933181 15 6 0 0.479781 -1.401762 0.870066 16 6 0 -3.987514 -0.910659 0.465087 17 6 0 -3.547713 -0.259655 -1.777328 18 6 0 2.665923 -0.992445 1.062470 19 6 0 -5.327038 -1.140318 0.184433 20 6 0 -4.884688 -0.476029 -2.111362 21 6 0 -3.104837 2.705821 1.373178 22 6 0 2.426155 -1.373416 2.361614 23 6 0 -5.752072 -0.912957 -1.118859 24 6 0 3.960956 -0.571666 0.497353 25 6 0 -2.625163 3.807582 -0.348039 26 6 0 5.140719 -0.578194 1.264600 27 6 0 4.032400 -0.149756 -0.842698 28 6 0 6.350640 -0.176091 0.717132 29 6 0 5.237593 0.254315 -1.401633 30 6 0 6.408259 0.244508 -0.624010 31 6 0 7.654131 0.659977 -1.193471 32 1 0 -1.532853 -2.017387 1.027972 33 1 0 -0.384382 1.023909 1.174694 34 1 0 -1.873934 0.421704 1.936106 35 1 0 -0.168616 -2.145197 -1.712311 36 1 0 -1.810701 -2.718063 -1.355581 37 1 0 -0.414629 -3.508501 -0.604773 38 1 0 -1.072458 1.231319 -1.347532 39 1 0 -2.850936 0.073442 -2.536655 40 1 0 -6.007283 -1.482464 0.954557 41 1 0 -5.250656 -0.312059 -3.118261 42 1 0 -3.526629 2.336858 2.297245 43 1 0 3.115651 -1.435946 3.190313 44 1 0 -2.626686 4.576443 -1.108190 45 1 0 5.120314 -0.902715 2.299053 46 1 0 3.127605 -0.142444 -1.438051 47 1 0 7.252178 -0.186698 1.319588 48 1 0 5.278714 0.578135 -2.435848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466413 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665607 4.289581 6.325958 0.000000 5 N 5.154569 3.666682 6.246510 2.951421 0.000000 6 N 2.575306 5.346036 8.760524 3.148368 4.820353 7 N 6.013314 4.803801 6.617481 2.799130 1.362825 8 N 7.242686 5.060661 6.487139 4.816561 2.198468 9 N 9.384243 12.886933 15.862130 9.584941 11.097849 10 C 3.910839 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742107 2.980823 6.412161 2.421853 1.458539 13 C 5.065557 2.381268 4.152919 2.433459 2.951269 14 C 3.921279 4.094294 6.409918 2.842710 5.066795 15 C 1.766468 4.158652 7.874735 3.047402 4.336996 16 C 5.269990 1.361551 3.602445 3.753688 3.520428 17 C 6.310293 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282287 10.028595 4.436455 5.691391 19 C 6.573572 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043850 3.891240 6.169317 4.229990 1.347036 22 C 1.723907 6.040120 10.205476 5.188683 5.935187 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661890 11.190080 5.228082 6.633059 25 C 7.157814 5.454144 6.714377 4.048761 2.101147 26 C 4.723135 8.749478 12.494530 6.593938 7.748284 27 C 4.999919 8.098048 11.140022 4.952432 6.722804 28 C 6.100979 10.027500 13.602922 7.517244 8.763859 29 C 6.319790 9.462546 12.364663 6.121285 7.868097 30 C 6.794779 10.355482 13.551023 7.320230 8.823928 31 C 8.222167 11.747895 14.813720 8.545749 10.058580 32 H 2.777856 2.337680 6.100741 3.316646 4.136354 33 H 3.336630 3.898413 7.469137 2.614650 2.077559 34 H 3.494421 2.318415 6.360260 3.368771 2.063773 35 H 4.399845 4.957360 6.961891 2.559010 5.235910 36 H 4.789114 3.901162 5.475293 3.133578 5.219700 37 H 3.803837 4.597114 7.096130 3.870606 5.975614 38 H 5.272892 4.631051 6.426239 0.978399 2.457066 39 H 6.527017 4.507273 4.507546 2.343957 3.879365 40 H 6.968256 2.577459 2.617555 5.860229 5.266532 41 H 8.408998 5.207403 2.604791 4.775304 5.487056 42 H 5.952659 3.519912 6.183390 4.903519 2.135528 43 H 2.455671 6.854375 11.166173 6.236405 6.769668 44 H 8.089808 6.457506 7.224791 4.645813 3.142778 45 H 4.452008 8.718899 12.727510 7.087155 7.985864 46 H 4.934352 7.488261 10.224777 4.034711 6.086965 47 H 6.797185 10.879853 14.592190 8.552345 9.659791 48 H 7.142859 9.942243 12.487124 6.276016 8.178493 6 7 8 9 10 6 N 0.000000 7 N 5.101285 0.000000 8 N 6.974965 2.262447 0.000000 9 N 7.636445 10.688968 12.666556 0.000000 10 C 3.249705 3.008352 4.536093 10.423173 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593833 2.448668 3.626175 10.459059 1.555469 13 C 4.698874 3.474834 4.471431 11.875598 1.542526 14 C 3.052689 5.432856 7.086015 10.151954 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544615 4.370891 4.767495 12.972989 2.584768 17 C 5.536453 3.757174 4.790465 12.280566 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476036 19 C 6.879758 5.300404 5.331534 14.276345 3.879307 20 C 6.873991 4.792095 5.348415 13.639889 3.858975 21 C 6.070577 2.209495 1.328061 12.275455 3.633183 22 C 2.321367 6.534390 8.006390 7.792701 4.860381 23 C 7.429728 5.449901 5.579599 14.555770 4.346155 24 C 2.464433 6.720867 8.614632 5.408941 5.583086 25 C 6.411229 1.326983 1.359063 11.710370 4.165201 26 C 3.758671 7.885083 9.662632 4.843258 6.870413 27 C 2.843775 6.536437 8.612739 4.844146 5.649498 28 C 4.896219 8.738902 10.580962 3.518758 7.971243 29 C 4.232024 7.538899 9.627677 3.519051 6.941973 30 C 5.092828 8.590084 10.571187 2.595956 8.009485 31 C 6.490290 9.717822 11.701866 1.164489 9.328334 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966673 2.749195 4.169571 9.484508 2.168089 34 H 4.085262 3.319464 3.931728 11.151882 2.198917 35 H 2.834815 5.341042 7.231891 9.378908 2.853410 36 H 4.090486 5.570072 7.054907 11.121929 2.787612 37 H 3.281537 6.433131 8.042043 10.193356 3.518978 38 H 3.805091 1.944404 4.082465 9.747814 1.947731 39 H 5.318907 3.593495 5.007875 11.589136 2.725854 40 H 7.606416 6.136430 5.890853 15.110440 4.740165 41 H 7.619187 5.363087 5.929089 14.056076 4.728893 42 H 6.425827 3.239006 2.155218 12.888947 4.038630 43 H 3.364625 7.402673 8.758683 7.761536 5.882693 44 H 7.113717 2.106051 2.154512 11.860310 5.001750 45 H 4.121715 8.288625 9.906716 5.643005 7.159425 46 H 2.464379 5.815530 7.977260 5.660483 4.876029 47 H 5.861615 9.677659 11.439552 3.502090 8.946731 48 H 4.859187 7.682141 9.833203 3.502692 7.268397 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512418 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486896 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642254 6.243877 4.770225 2.452324 23 C 5.093871 5.107564 2.803684 5.201159 6.559783 24 C 4.962639 5.601500 7.088124 5.364983 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197883 6.732946 8.383791 6.648932 4.749554 27 C 5.245004 5.860694 7.107156 5.410859 4.137896 28 C 7.392022 7.861232 9.489612 7.728439 5.999387 29 C 6.610250 7.125586 8.378050 6.688210 5.526299 30 C 7.576646 8.040143 9.494504 7.752506 6.331613 31 C 8.953595 9.362282 10.795226 9.062171 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261512 3.162506 35 H 2.176583 4.217781 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809303 3.776282 39 H 3.790898 3.890271 2.135157 3.683869 4.987549 40 H 5.161908 5.107971 3.433495 5.623899 6.488116 41 H 5.656270 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527923 7.248503 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351443 7.021579 45 H 6.385556 6.903498 8.649499 6.957748 4.881148 46 H 4.593812 5.273521 6.268012 4.647707 3.731522 47 H 8.330712 8.757278 10.470529 8.704472 6.895203 48 H 7.070852 7.558910 8.626736 7.013514 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206803 2.430562 0.000000 21 C 3.831798 4.349239 6.861151 4.598268 5.043219 22 C 6.704186 7.352442 1.374919 8.056454 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851855 1.474287 9.310645 9.222795 25 C 4.977848 4.408671 7.281854 5.662629 5.154036 26 C 9.169208 9.211061 2.517354 10.538343 10.579051 27 C 8.161391 7.638307 2.491395 9.467592 9.012792 28 C 10.367282 10.208169 3.789832 11.729521 11.589777 29 C 9.483902 8.808343 3.773553 10.773673 10.173381 30 C 10.516304 10.035223 4.287114 11.844346 11.413240 31 C 11.863625 11.254684 5.718565 13.177649 12.623589 32 H 2.750827 3.875434 4.322200 3.984551 4.844172 33 H 4.150742 4.513163 3.658229 5.485831 5.770679 34 H 2.899364 4.129816 4.834600 4.175188 5.123725 35 H 4.566084 3.870115 4.130722 5.587194 5.018634 36 H 3.364529 3.039547 5.372606 4.150367 3.879086 37 H 4.545205 4.663271 4.312776 5.510254 5.607773 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978511 3.405824 1.083819 42 H 3.757071 4.831611 7.138391 4.449292 5.403006 43 H 7.626122 8.394137 2.219608 8.966700 9.645445 44 H 5.868163 4.968287 7.983483 6.453227 5.624269 45 H 9.290642 9.600266 2.749768 10.661859 10.942298 46 H 7.405201 6.684962 2.681093 8.666556 8.047450 47 H 11.295352 11.235384 4.663590 12.666280 12.615809 48 H 9.823182 8.890520 4.640219 11.058975 10.223076 21 22 23 24 25 21 C 0.000000 22 C 6.943274 0.000000 23 C 5.129683 8.899951 0.000000 24 C 7.838011 2.544384 9.852489 0.000000 25 C 2.099180 7.726628 5.714474 7.954210 0.000000 26 C 8.876133 3.033920 11.155529 1.407321 9.063363 27 C 8.000287 3.787477 9.818077 1.406715 7.760693 28 C 9.906657 4.420349 12.263339 2.432154 9.877716 29 C 9.127190 4.971491 11.055099 2.432734 8.692450 30 C 10.027254 5.233430 12.225312 2.812986 9.714647 31 C 11.248492 6.641163 13.498369 4.244452 10.783601 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880086 6.150117 4.678313 3.884411 34 H 2.655032 4.679133 5.114107 6.091201 4.152810 35 H 6.455541 4.891355 5.748529 4.940848 6.582661 36 H 6.208013 5.794529 4.341526 6.430584 6.653009 37 H 7.054594 4.629049 5.957301 5.383811 7.647054 38 H 3.702295 5.725619 5.152572 5.655936 3.169702 39 H 4.720241 7.343986 3.376347 7.484867 4.334145 40 H 5.112842 8.550706 2.165300 10.020198 6.412493 41 H 5.821096 9.491520 2.147115 9.899184 5.615940 42 H 1.080713 7.014693 5.213795 8.231831 3.158037 43 H 7.690948 1.079840 9.873145 2.951873 8.542334 44 H 3.144050 8.542340 6.316776 8.513390 1.081193 45 H 9.029501 2.735684 11.396974 2.167909 9.443856 46 H 7.406683 4.055216 8.918757 2.150463 7.062943 47 H 10.753479 5.077856 13.250812 3.414150 10.784115 48 H 9.450908 5.912807 11.208749 3.414996 8.789740 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831092 6.161128 8.101632 7.543377 8.420598 33 H 5.753395 4.995530 6.856375 6.231880 7.069850 34 H 7.117308 6.552336 8.335879 7.857629 8.670658 35 H 6.285422 4.731443 7.230510 5.922945 7.081693 36 H 7.730888 6.403209 8.795752 7.649549 8.767174 37 H 6.553102 5.577979 7.656452 6.836767 7.786992 38 H 6.978620 5.312420 7.832371 6.385468 7.580133 39 H 8.873596 7.092223 9.763114 8.169778 9.456224 40 H 11.188912 10.285984 12.429048 11.619606 12.634080 41 H 11.281000 9.559271 12.219607 10.642883 11.935718 42 H 9.202543 8.554613 10.313685 9.738083 10.564736 43 H 2.923184 4.331268 4.262512 5.333440 5.311709 44 H 9.619407 8.170121 10.320405 8.978517 10.031466 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387988 3.254227 0.000000 34 H 10.031702 2.624921 1.777966 0.000000 35 H 8.326678 3.063760 4.292387 4.775776 0.000000 36 H 10.050895 2.499894 4.736986 4.549433 1.775352 37 H 9.100970 2.477841 4.869307 4.902259 1.773629 38 H 8.746630 4.050811 2.622612 3.475646 3.514377 39 H 10.606818 4.337681 4.556466 4.591449 3.577253 40 H 13.994224 4.506890 6.160144 4.655520 6.453017 41 H 13.083700 5.824212 6.625323 6.122686 5.582492 42 H 11.832431 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159688 4.729042 5.469905 5.943498 44 H 11.001871 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864603 5.939507 7.127785 6.753339 46 H 4.603601 5.596118 4.529996 6.059586 3.866692 47 H 2.682143 8.978487 7.733280 9.167125 8.252049 48 H 2.681941 8.070454 6.730927 8.384439 6.132980 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204609 4.743213 2.432626 0.000000 40 H 4.947195 6.149318 6.084137 4.957008 0.000000 41 H 4.552931 6.318387 4.793207 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380167 4.748017 43 H 6.824802 5.582207 6.726559 8.406935 9.393012 44 H 7.344171 8.397198 3.696318 4.729462 7.238350 45 H 8.043060 6.771848 7.496807 9.374315 11.223511 46 H 5.570231 4.957026 4.419949 6.082473 9.537630 47 H 9.782644 8.574233 8.855726 10.817171 13.327624 48 H 7.892509 7.243451 6.476764 8.145924 11.963053 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538326 7.691001 0.000000 44 H 5.901106 4.174042 9.359507 0.000000 45 H 11.715511 9.233875 2.257732 10.081988 0.000000 46 H 8.546761 8.023602 4.805730 7.449065 4.302888 47 H 13.267671 11.113363 4.708619 11.232701 2.452932 48 H 10.588945 10.150336 6.355238 8.957928 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2514483046 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1111. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2057 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2363 2256. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 2 cycles NFock= 2 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 0.000000695 -0.000003312 -0.000002312 2 9 0.000000456 -0.000002853 -0.000000758 3 9 -0.000000097 0.000000816 -0.000000199 4 8 -0.000000260 0.000001541 0.000000630 5 7 -0.000000200 -0.000001281 0.000003216 6 7 0.000000205 -0.000000104 -0.000001475 7 7 -0.000000478 0.000000234 0.000004089 8 7 -0.000000435 -0.000001495 0.000005719 9 7 -0.000000591 0.000003398 0.000000074 10 6 -0.000000021 -0.000000054 0.000000094 11 6 0.000000233 -0.000000493 -0.000001832 12 6 0.000000026 -0.000001555 0.000001429 13 6 -0.000000025 0.000000159 0.000000033 14 6 0.000000208 0.000001095 -0.000003109 15 6 0.000000400 -0.000001079 -0.000001835 16 6 0.000000180 -0.000001209 -0.000000483 17 6 -0.000000263 0.000001802 0.000000387 18 6 0.000000227 -0.000001046 -0.000001631 19 6 0.000000193 -0.000001046 -0.000000499 20 6 -0.000000303 0.000002047 0.000000307 21 6 -0.000000171 -0.000002295 0.000004206 22 6 0.000000597 -0.000002778 -0.000002102 23 6 -0.000000029 0.000000613 -0.000000103 24 6 0.000000154 -0.000000097 -0.000001264 25 6 -0.000000668 0.000000078 0.000005613 26 6 0.000000282 -0.000000939 -0.000001489 27 6 -0.000000174 0.000001686 -0.000000743 28 6 0.000000112 -0.000000093 -0.000000984 29 6 -0.000000447 0.000002615 -0.000000522 30 6 -0.000000325 0.000001686 -0.000000506 31 6 0.000000209 0.000002863 -0.000000518 32 1 0.000000454 -0.000001607 -0.000002279 33 1 0.000000038 -0.000001629 0.000001541 34 1 0.000000250 -0.000002853 0.000000993 35 1 0.000000021 0.000002220 -0.000002680 36 1 0.000000165 0.000001506 -0.000003165 37 1 0.000000408 0.000000716 -0.000004440 38 1 -0.000000417 0.000001603 0.000001928 39 1 -0.000000443 0.000002912 0.000000690 40 1 0.000000368 -0.000002164 -0.000000839 41 1 -0.000000483 0.000003327 0.000000582 42 1 0.000000026 -0.000003574 0.000003800 43 1 0.000000719 -0.000003774 -0.000002302 44 1 -0.000000868 0.000001054 0.000006606 45 1 0.000000508 -0.000002305 -0.000001935 46 1 -0.000000223 0.000002351 -0.000000579 47 1 0.000000267 -0.000000691 -0.000001340 48 1 -0.000000478 0.000004001 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006606 RMS 0.000001804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000416 RMS 0.000000035 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 48 DE= 3.18D-11 DEPred=-1.61D-12 R=-1.97D+01 Trust test=-1.97D+01 RLast= 1.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -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 --- 0.00054 0.00238 0.00290 0.00329 0.00523 Eigenvalues --- 0.00706 0.00963 0.01392 0.01421 0.01475 Eigenvalues --- 0.01739 0.01755 0.01894 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02118 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02267 0.02401 Eigenvalues --- 0.02445 0.02581 0.02928 0.03769 0.04366 Eigenvalues --- 0.04776 0.04900 0.05328 0.05504 0.05594 Eigenvalues --- 0.05621 0.05793 0.05874 0.06452 0.07111 Eigenvalues --- 0.07953 0.08291 0.08367 0.09401 0.12627 Eigenvalues --- 0.14045 0.14963 0.15572 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16025 Eigenvalues --- 0.16041 0.16066 0.16129 0.16344 0.17052 Eigenvalues --- 0.17866 0.18868 0.19472 0.20014 0.21976 Eigenvalues --- 0.22432 0.22748 0.22990 0.23915 0.23980 Eigenvalues --- 0.24166 0.24357 0.24844 0.24944 0.24993 Eigenvalues --- 0.25096 0.25593 0.25774 0.26125 0.26322 Eigenvalues --- 0.27578 0.28171 0.28611 0.28908 0.30330 Eigenvalues --- 0.31195 0.31789 0.33296 0.34266 0.34429 Eigenvalues --- 0.34541 0.34659 0.34706 0.34835 0.35137 Eigenvalues --- 0.35366 0.35438 0.35461 0.35538 0.35621 Eigenvalues --- 0.35665 0.35674 0.35744 0.35931 0.36109 Eigenvalues --- 0.36299 0.40762 0.41099 0.41421 0.41545 Eigenvalues --- 0.42064 0.42532 0.43924 0.44249 0.45269 Eigenvalues --- 0.45707 0.46183 0.46284 0.46925 0.47119 Eigenvalues --- 0.47190 0.48138 0.48808 0.49436 0.50462 Eigenvalues --- 0.51263 0.53043 0.53711 0.54921 0.59410 Eigenvalues --- 0.62575 0.63437 1.25568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-9.42104485D-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: 0.52817 0.47183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 -0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 -0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75624 -0.00000 0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 0.00000 -0.00000 0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 0.00000 -0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 0.00000 -0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 -0.00000 0.00000 0.00000 2.85854 R21 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06112 -0.00000 -0.00000 0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06593 0.00000 -0.00000 0.00000 0.00000 2.06593 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 -0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 0.00000 -0.00000 0.00000 0.00000 2.65945 R41 2.65831 0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 0.00000 -0.00000 0.00000 0.00000 2.62405 R46 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 -0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65589 0.00000 -0.00000 0.00000 0.00000 2.65589 R50 2.04942 0.00000 -0.00000 0.00000 0.00000 2.04942 R51 2.70508 0.00000 -0.00000 0.00000 0.00000 2.70508 A1 1.55793 -0.00000 0.00000 -0.00000 -0.00000 1.55793 A2 1.87564 0.00000 -0.00000 0.00000 0.00000 1.87564 A3 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A4 1.90665 -0.00000 -0.00000 0.00000 -0.00000 1.90665 A5 2.27512 0.00000 0.00000 0.00000 0.00000 2.27512 A6 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A7 1.79287 0.00000 -0.00000 0.00000 -0.00000 1.79287 A8 1.79306 0.00000 -0.00000 0.00000 0.00000 1.79306 A9 1.87059 -0.00000 0.00000 -0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93049 0.00000 -0.00000 0.00000 -0.00000 1.93049 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91033 -0.00000 -0.00000 -0.00000 -0.00000 1.91033 A14 1.92814 -0.00000 -0.00000 0.00000 0.00000 1.92814 A15 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A16 1.97973 0.00000 0.00000 -0.00000 0.00000 1.97973 A17 1.85175 0.00000 0.00000 0.00000 0.00000 1.85175 A18 1.91836 -0.00000 -0.00000 -0.00000 -0.00000 1.91836 A19 1.89485 0.00000 -0.00000 -0.00000 -0.00000 1.89485 A20 1.86906 -0.00000 -0.00000 0.00000 -0.00000 1.86906 A21 1.95458 -0.00000 0.00000 0.00000 0.00000 1.95458 A22 1.88916 0.00000 0.00000 -0.00000 -0.00000 1.88916 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89722 0.00000 0.00000 -0.00000 -0.00000 1.89722 A25 1.94226 0.00000 -0.00000 0.00000 -0.00000 1.94226 A26 1.90639 -0.00000 0.00000 -0.00000 -0.00000 1.90639 A27 2.14559 0.00000 -0.00000 0.00000 0.00000 2.14559 A28 2.10994 0.00000 -0.00000 -0.00000 -0.00000 2.10994 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A31 1.93231 -0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91789 A33 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88949 0.00000 -0.00000 0.00000 0.00000 1.88949 A36 1.97867 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.072549D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779946 2.571987 2 9 0 -3.577649 -1.138813 1.743280 3 9 0 -7.049568 -1.127798 -1.420194 4 8 0 -0.882454 0.273919 -1.280064 5 7 0 -2.121935 2.064589 0.711939 6 7 0 1.551454 -1.020813 0.240456 7 7 0 -1.799096 2.770807 -0.408027 8 7 0 -3.447307 3.818488 0.734090 9 7 0 8.667667 0.998194 -1.656493 10 6 0 -1.573597 -0.217639 -0.146267 11 6 0 -0.893231 -1.575707 0.259523 12 6 0 -1.442874 0.809691 1.014331 13 6 0 -3.058479 -0.466945 -0.481465 14 6 0 -0.817691 -2.546803 -0.933181 15 6 0 0.479781 -1.401763 0.870067 16 6 0 -3.987514 -0.910658 0.465087 17 6 0 -3.547713 -0.259656 -1.777328 18 6 0 2.665923 -0.992446 1.062471 19 6 0 -5.327038 -1.140317 0.184435 20 6 0 -4.884688 -0.476030 -2.111361 21 6 0 -3.104835 2.705822 1.373177 22 6 0 2.426155 -1.373418 2.361614 23 6 0 -5.752073 -0.912956 -1.118858 24 6 0 3.960955 -0.571666 0.497353 25 6 0 -2.625161 3.807582 -0.348042 26 6 0 5.140719 -0.578198 1.264599 27 6 0 4.032399 -0.149752 -0.842696 28 6 0 6.350640 -0.176094 0.717132 29 6 0 5.237591 0.254321 -1.401631 30 6 0 6.408258 0.244510 -0.624009 31 6 0 7.654130 0.659980 -1.193470 32 1 0 -1.532853 -2.017387 1.027972 33 1 0 -0.384381 1.023909 1.174692 34 1 0 -1.873933 0.421705 1.936105 35 1 0 -0.168617 -2.145199 -1.712310 36 1 0 -1.810702 -2.718064 -1.355580 37 1 0 -0.414630 -3.508502 -0.604771 38 1 0 -1.072458 1.231317 -1.347534 39 1 0 -2.850936 0.073440 -2.536655 40 1 0 -6.007283 -1.482462 0.954559 41 1 0 -5.250657 -0.312061 -3.118260 42 1 0 -3.526627 2.336860 2.297243 43 1 0 3.115651 -1.435948 3.190313 44 1 0 -2.626684 4.576442 -1.108194 45 1 0 5.120315 -0.902723 2.299051 46 1 0 3.127602 -0.142437 -1.438048 47 1 0 7.252179 -0.186704 1.319587 48 1 0 5.278711 0.578145 -2.435845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466413 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665608 4.289581 6.325958 0.000000 5 N 5.154571 3.666682 6.246510 2.951421 0.000000 6 N 2.575306 5.346036 8.760524 3.148368 4.820352 7 N 6.013316 4.803801 6.617482 2.799130 1.362825 8 N 7.242688 5.060661 6.487139 4.816561 2.198468 9 N 9.384243 12.886932 15.862130 9.584940 11.097846 10 C 3.910840 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742108 2.980822 6.412161 2.421853 1.458539 13 C 5.065557 2.381268 4.152919 2.433459 2.951269 14 C 3.921278 4.094295 6.409918 2.842710 5.066795 15 C 1.766468 4.158651 7.874735 3.047402 4.336995 16 C 5.269990 1.361551 3.602445 3.753688 3.520428 17 C 6.310294 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282286 10.028595 4.436455 5.691390 19 C 6.573572 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043852 3.891240 6.169317 4.229990 1.347036 22 C 1.723907 6.040120 10.205476 5.188684 5.935188 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661889 11.190080 5.228082 6.633057 25 C 7.157816 5.454144 6.714377 4.048761 2.101147 26 C 4.723135 8.749478 12.494530 6.593939 7.748284 27 C 4.999919 8.098046 11.140021 4.952430 6.722799 28 C 6.100979 10.027499 13.602922 7.517244 8.763859 29 C 6.319790 9.462544 12.364662 6.121283 7.868092 30 C 6.794779 10.355481 13.551023 7.320229 8.823925 31 C 8.222167 11.747895 14.813720 8.545748 10.058577 32 H 2.777856 2.337680 6.100740 3.316646 4.136354 33 H 3.336632 3.898413 7.469137 2.614650 2.077559 34 H 3.494422 2.318415 6.360260 3.368771 2.063773 35 H 4.399844 4.957360 6.961891 2.559010 5.235910 36 H 4.789113 3.901163 5.475293 3.133578 5.219700 37 H 3.803836 4.597114 7.096131 3.870606 5.975614 38 H 5.272893 4.631051 6.426239 0.978399 2.457066 39 H 6.527018 4.507273 4.507546 2.343957 3.879365 40 H 6.968255 2.577459 2.617555 5.860229 5.266532 41 H 8.408998 5.207403 2.604791 4.775304 5.487056 42 H 5.952660 3.519912 6.183390 4.903519 2.135528 43 H 2.455671 6.854375 11.166172 6.236406 6.769668 44 H 8.089809 6.457506 7.224791 4.645813 3.142778 45 H 4.452008 8.718900 12.727510 7.087157 7.985866 46 H 4.934352 7.488258 10.224776 4.034707 6.086958 47 H 6.797185 10.879853 14.592191 8.552346 9.659792 48 H 7.142859 9.942241 12.487124 6.276013 8.178486 6 7 8 9 10 6 N 0.000000 7 N 5.101284 0.000000 8 N 6.974964 2.262447 0.000000 9 N 7.636445 10.688964 12.666552 0.000000 10 C 3.249705 3.008352 4.536093 10.423172 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593832 2.448668 3.626175 10.459057 1.555469 13 C 4.698874 3.474834 4.471431 11.875597 1.542526 14 C 3.052690 5.432856 7.086015 10.151955 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544615 4.370891 4.767495 12.972988 2.584768 17 C 5.536453 3.757174 4.790466 12.280566 2.561106 18 C 1.385119 6.021697 7.786174 6.883047 4.476036 19 C 6.879758 5.300404 5.331534 14.276345 3.879307 20 C 6.873991 4.792095 5.348415 13.639889 3.858975 21 C 6.070576 2.209495 1.328061 12.275451 3.633183 22 C 2.321367 6.534391 8.006390 7.792702 4.860381 23 C 7.429728 5.449901 5.579599 14.555770 4.346155 24 C 2.464433 6.720865 8.614630 5.408941 5.583086 25 C 6.411227 1.326983 1.359063 11.710366 4.165201 26 C 3.758670 7.885084 9.662633 4.843259 6.870413 27 C 2.843775 6.536431 8.612733 4.844146 5.649496 28 C 4.896219 8.738902 10.580961 3.518758 7.971243 29 C 4.232024 7.538893 9.627670 3.519052 6.941971 30 C 5.092828 8.590081 10.571183 2.595956 8.009484 31 C 6.490291 9.717818 11.701861 1.164489 9.328333 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966672 2.749195 4.169571 9.484505 2.168089 34 H 4.085261 3.319464 3.931728 11.151880 2.198917 35 H 2.834816 5.341042 7.231891 9.378909 2.853410 36 H 4.090487 5.570071 7.054907 11.121930 2.787612 37 H 3.281538 6.433131 8.042043 10.193358 3.518978 38 H 3.805090 1.944404 4.082465 9.747812 1.947731 39 H 5.318907 3.593496 5.007875 11.589136 2.725854 40 H 7.606415 6.136430 5.890853 15.110440 4.740165 41 H 7.619187 5.363088 5.929090 14.056076 4.728893 42 H 6.425826 3.239006 2.155218 12.888943 4.038630 43 H 3.364625 7.402673 8.758684 7.761537 5.882693 44 H 7.113716 2.106051 2.154512 11.860305 5.001750 45 H 4.121715 8.288627 9.906719 5.643006 7.159426 46 H 2.464379 5.815521 7.977251 5.660483 4.876026 47 H 5.861615 9.677660 11.439553 3.502091 8.946731 48 H 4.859187 7.682133 9.833194 3.502692 7.268395 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512418 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486895 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642254 6.243877 4.770225 2.452324 23 C 5.093871 5.107564 2.803684 5.201159 6.559783 24 C 4.962639 5.601498 7.088124 5.364984 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197883 6.732946 8.383791 6.648932 4.749554 27 C 5.245004 5.860690 7.107154 5.410861 4.137896 28 C 7.392022 7.861231 9.489612 7.728439 5.999387 29 C 6.610250 7.125582 8.378048 6.688212 5.526299 30 C 7.576646 8.040141 9.494503 7.752507 6.331613 31 C 8.953595 9.362280 10.795226 9.062172 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110598 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162506 35 H 2.176583 4.217781 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809303 3.776282 39 H 3.790898 3.890271 2.135157 3.683869 4.987550 40 H 5.161908 5.107971 3.433495 5.623900 6.488115 41 H 5.656269 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527923 7.248503 5.805891 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385555 6.903500 8.649499 6.957747 4.881147 46 H 4.593812 5.273515 6.268010 4.647710 3.731522 47 H 8.330712 8.757278 10.470529 8.704472 6.895203 48 H 7.070852 7.558904 8.626734 7.013517 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206803 2.430562 0.000000 21 C 3.831798 4.349239 6.861150 4.598269 5.043219 22 C 6.704186 7.352443 1.374919 8.056454 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955760 7.851855 1.474287 9.310645 9.222795 25 C 4.977848 4.408672 7.281853 5.662629 5.154036 26 C 9.169208 9.211061 2.517354 10.538343 10.579052 27 C 8.161389 7.638306 2.491395 9.467591 9.012791 28 C 10.367282 10.208169 3.789832 11.729521 11.589777 29 C 9.483901 8.808342 3.773553 10.773672 10.173380 30 C 10.516303 10.035223 4.287114 11.844345 11.413239 31 C 11.863625 11.254684 5.718566 13.177649 12.623589 32 H 2.750827 3.875434 4.322200 3.984551 4.844171 33 H 4.150742 4.513163 3.658228 5.485831 5.770679 34 H 2.899363 4.129816 4.834600 4.175188 5.123725 35 H 4.566084 3.870115 4.130722 5.587194 5.018635 36 H 3.364529 3.039547 5.372606 4.150368 3.879086 37 H 4.545205 4.663271 4.312776 5.510254 5.607773 38 H 4.046135 2.921406 4.972799 5.106176 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831612 7.138390 4.449292 5.403006 43 H 7.626122 8.394137 2.219608 8.966699 9.645445 44 H 5.868163 4.968288 7.983482 6.453227 5.624269 45 H 9.290643 9.600267 2.749768 10.661860 10.942298 46 H 7.405199 6.684960 2.681093 8.666554 8.047449 47 H 11.295352 11.235385 4.663590 12.666280 12.615810 48 H 9.823180 8.890519 4.640219 11.058974 10.223075 21 22 23 24 25 21 C 0.000000 22 C 6.943275 0.000000 23 C 5.129684 8.899951 0.000000 24 C 7.838009 2.544384 9.852488 0.000000 25 C 2.099180 7.726629 5.714474 7.954208 0.000000 26 C 8.876133 3.033920 11.155530 1.407321 9.063364 27 C 8.000281 3.787477 9.818077 1.406715 7.760687 28 C 9.906657 4.420350 12.263339 2.432154 9.877716 29 C 9.127184 4.971491 11.055098 2.432734 8.692443 30 C 10.027251 5.233430 12.225312 2.812986 9.714643 31 C 11.248488 6.641164 13.498369 4.244452 10.783597 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880086 6.150117 4.678311 3.884411 34 H 2.655033 4.679133 5.114107 6.091200 4.152810 35 H 6.455541 4.891354 5.748529 4.940848 6.582661 36 H 6.208013 5.794529 4.341527 6.430584 6.653009 37 H 7.054594 4.629048 5.957301 5.383812 7.647054 38 H 3.702295 5.725619 5.152572 5.655935 3.169702 39 H 4.720241 7.343986 3.376347 7.484867 4.334145 40 H 5.112842 8.550706 2.165300 10.020197 6.412494 41 H 5.821097 9.491520 2.147115 9.899184 5.615941 42 H 1.080713 7.014693 5.213795 8.231829 3.158037 43 H 7.690948 1.079840 9.873145 2.951873 8.542334 44 H 3.144050 8.542340 6.316776 8.513388 1.081193 45 H 9.029504 2.735684 11.396974 2.167909 9.443859 46 H 7.406675 4.055216 8.918756 2.150463 7.062934 47 H 10.753480 5.077856 13.250812 3.414150 10.784116 48 H 9.450900 5.912807 11.208748 3.414996 8.789731 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727255 3.727686 2.459371 2.459177 1.431467 32 H 6.831092 6.161128 8.101632 7.543377 8.420598 33 H 5.753395 4.995526 6.856375 6.231875 7.069847 34 H 7.117308 6.552332 8.335878 7.857625 8.670656 35 H 6.285422 4.731445 7.230510 5.922946 7.081694 36 H 7.730887 6.403211 8.795752 7.649551 8.767174 37 H 6.553101 5.577982 7.656452 6.836770 7.786994 38 H 6.978621 5.312417 7.832371 6.385465 7.580131 39 H 8.873597 7.092222 9.763114 8.169777 9.456223 40 H 11.188912 10.285983 12.429048 11.619605 12.634080 41 H 11.281001 9.559271 12.219608 10.642882 11.935718 42 H 9.202543 8.554608 10.313684 9.738077 10.564733 43 H 2.923184 4.331268 4.262512 5.333440 5.311709 44 H 9.619407 8.170115 10.320405 8.978510 10.031463 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414553 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387985 3.254227 0.000000 34 H 10.031700 2.624921 1.777966 0.000000 35 H 8.326679 3.063760 4.292386 4.775776 0.000000 36 H 10.050896 2.499894 4.736985 4.549433 1.775352 37 H 9.100973 2.477841 4.869307 4.902259 1.773629 38 H 8.746628 4.050811 2.622612 3.475646 3.514377 39 H 10.606818 4.337680 4.556466 4.591449 3.577253 40 H 13.994223 4.506890 6.160144 4.655520 6.453017 41 H 13.083700 5.824212 6.625323 6.122686 5.582493 42 H 11.832427 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159688 4.729042 5.469905 5.943497 44 H 11.001867 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864603 5.939509 7.127787 6.753337 46 H 4.603601 5.596118 4.529989 6.059581 3.866695 47 H 2.682143 8.978487 7.733280 9.167125 8.252049 48 H 2.681941 8.070454 6.730921 8.384434 6.132983 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204609 4.743213 2.432627 0.000000 40 H 4.947196 6.149318 6.084137 4.957008 0.000000 41 H 4.552931 6.318387 4.793207 2.499107 4.304669 42 H 6.468367 7.230108 4.530957 5.380167 4.748018 43 H 6.824801 5.582206 6.726560 8.406936 9.393012 44 H 7.344170 8.397198 3.696317 4.729462 7.238350 45 H 8.043059 6.771845 7.496809 9.374316 11.223511 46 H 5.570234 4.957031 4.419943 6.082472 9.537629 47 H 9.782643 8.574232 8.855727 10.817172 13.327624 48 H 7.892512 7.243455 6.476759 8.145923 11.963051 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.691001 0.000000 44 H 5.901107 4.174042 9.359508 0.000000 45 H 11.715511 9.233878 2.257733 10.081991 0.000000 46 H 8.546760 8.023595 4.805729 7.449055 4.302888 47 H 13.267671 11.113363 4.708619 11.232703 2.452932 48 H 10.588945 10.150329 6.355238 8.957918 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2514764236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2323 1864. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1350 325. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 3 cycles NFock= 3 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 0.000000678 -0.000003301 -0.000002369 2 9 0.000000449 -0.000002852 -0.000000779 3 9 -0.000000084 0.000000816 -0.000000196 4 8 -0.000000263 0.000001542 0.000000637 5 7 -0.000000195 -0.000001269 0.000003198 6 7 0.000000156 -0.000000112 -0.000001483 7 7 -0.000000481 0.000000253 0.000004087 8 7 -0.000000449 -0.000001497 0.000005736 9 7 -0.000000373 0.000003467 -0.000000027 10 6 -0.000000009 -0.000000060 0.000000094 11 6 0.000000271 -0.000000498 -0.000001810 12 6 0.000000040 -0.000001571 0.000001431 13 6 -0.000000016 0.000000168 0.000000019 14 6 0.000000210 0.000001096 -0.000003102 15 6 0.000000328 -0.000001099 -0.000001806 16 6 0.000000196 -0.000001218 -0.000000427 17 6 -0.000000266 0.000001808 0.000000372 18 6 0.000000306 -0.000001032 -0.000001628 19 6 0.000000188 -0.000001051 -0.000000495 20 6 -0.000000297 0.000002051 0.000000305 21 6 -0.000000187 -0.000002288 0.000004214 22 6 0.000000582 -0.000002782 -0.000002075 23 6 -0.000000058 0.000000611 -0.000000124 24 6 0.000000165 -0.000000088 -0.000001291 25 6 -0.000000645 0.000000055 0.000005603 26 6 0.000000337 -0.000000910 -0.000001502 27 6 -0.000000088 0.000001704 -0.000000782 28 6 0.000000155 0.000000025 -0.000001304 29 6 -0.000000151 0.000002606 -0.000000349 30 6 -0.000000105 0.000001764 -0.000000637 31 6 -0.000000580 0.000002602 -0.000000154 32 1 0.000000459 -0.000001601 -0.000002287 33 1 0.000000033 -0.000001628 0.000001540 34 1 0.000000247 -0.000002853 0.000000992 35 1 0.000000019 0.000002218 -0.000002683 36 1 0.000000165 0.000001505 -0.000003167 37 1 0.000000406 0.000000720 -0.000004444 38 1 -0.000000422 0.000001605 0.000001931 39 1 -0.000000446 0.000002914 0.000000693 40 1 0.000000366 -0.000002167 -0.000000837 41 1 -0.000000483 0.000003328 0.000000585 42 1 0.000000026 -0.000003575 0.000003797 43 1 0.000000737 -0.000003774 -0.000002287 44 1 -0.000000870 0.000001058 0.000006607 45 1 0.000000495 -0.000002301 -0.000001906 46 1 -0.000000242 0.000002337 -0.000000588 47 1 0.000000207 -0.000000690 -0.000001333 48 1 -0.000000512 0.000003964 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006607 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000023 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 49 DE= -2.32D-11 DEPred=-1.07D-12 R= 2.16D+01 Trust test= 2.16D+01 RLast= 7.42D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -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 --- 0.00049 0.00239 0.00307 0.00331 0.00528 Eigenvalues --- 0.00704 0.00963 0.01395 0.01414 0.01473 Eigenvalues --- 0.01738 0.01749 0.01893 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02119 0.02130 Eigenvalues --- 0.02131 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02268 0.02402 Eigenvalues --- 0.02445 0.02585 0.02924 0.03766 0.04418 Eigenvalues --- 0.04782 0.04907 0.05330 0.05505 0.05620 Eigenvalues --- 0.05621 0.05811 0.05859 0.06462 0.07117 Eigenvalues --- 0.07926 0.08293 0.08369 0.09402 0.12666 Eigenvalues --- 0.14027 0.15029 0.15645 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16025 Eigenvalues --- 0.16043 0.16068 0.16129 0.16346 0.17046 Eigenvalues --- 0.17865 0.18892 0.19546 0.20022 0.21981 Eigenvalues --- 0.22433 0.22757 0.23062 0.23949 0.23991 Eigenvalues --- 0.24159 0.24360 0.24845 0.24969 0.24994 Eigenvalues --- 0.25097 0.25593 0.25774 0.26136 0.26343 Eigenvalues --- 0.27623 0.28196 0.28629 0.28925 0.30449 Eigenvalues --- 0.31134 0.31785 0.32963 0.34283 0.34429 Eigenvalues --- 0.34541 0.34642 0.34709 0.34837 0.35139 Eigenvalues --- 0.35365 0.35438 0.35461 0.35538 0.35621 Eigenvalues --- 0.35662 0.35681 0.35713 0.35938 0.36109 Eigenvalues --- 0.36207 0.40743 0.41084 0.41433 0.41708 Eigenvalues --- 0.42078 0.42540 0.43920 0.44230 0.45207 Eigenvalues --- 0.45696 0.46215 0.46298 0.46905 0.47115 Eigenvalues --- 0.47190 0.48138 0.48811 0.49418 0.50604 Eigenvalues --- 0.51261 0.53071 0.53735 0.54939 0.59438 Eigenvalues --- 0.62272 0.63503 1.25614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-4.62909231D-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: 0.56375 0.43625 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 -0.00000 0.00000 0.00000 3.33814 R2 3.25771 0.00000 0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 -0.00000 0.00000 0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 0.00000 0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 0.00000 -0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 0.00000 -0.00000 0.00000 2.61750 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 0.00000 2.20057 R16 2.97109 0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 -0.00000 0.00000 0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 0.00000 -0.00000 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D114 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D115 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14134 0.00000 -0.00000 0.00000 0.00000 -3.14134 D119 3.13964 0.00000 0.00000 -0.00000 0.00000 3.13964 D120 -0.00153 0.00000 0.00000 -0.00000 0.00000 -0.00153 D121 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.794842D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779945 2.571988 2 9 0 -3.577650 -1.138814 1.743279 3 9 0 -7.049567 -1.127798 -1.420196 4 8 0 -0.882454 0.273920 -1.280064 5 7 0 -2.121936 2.064589 0.711940 6 7 0 1.551454 -1.020813 0.240456 7 7 0 -1.799097 2.770808 -0.408026 8 7 0 -3.447308 3.818488 0.734091 9 7 0 8.667668 0.998191 -1.656494 10 6 0 -1.573597 -0.217639 -0.146266 11 6 0 -0.893231 -1.575707 0.259523 12 6 0 -1.442874 0.809691 1.014332 13 6 0 -3.058478 -0.466944 -0.481465 14 6 0 -0.817691 -2.546803 -0.933181 15 6 0 0.479781 -1.401763 0.870067 16 6 0 -3.987514 -0.910659 0.465087 17 6 0 -3.547713 -0.259656 -1.777328 18 6 0 2.665923 -0.992446 1.062471 19 6 0 -5.327038 -1.140318 0.184434 20 6 0 -4.884687 -0.476030 -2.111362 21 6 0 -3.104837 2.705821 1.373178 22 6 0 2.426155 -1.373417 2.361615 23 6 0 -5.752072 -0.912956 -1.118859 24 6 0 3.960956 -0.571666 0.497353 25 6 0 -2.625162 3.807582 -0.348040 26 6 0 5.140719 -0.578196 1.264600 27 6 0 4.032400 -0.149754 -0.842697 28 6 0 6.350640 -0.176093 0.717132 29 6 0 5.237592 0.254318 -1.401632 30 6 0 6.408259 0.244509 -0.624010 31 6 0 7.654131 0.659978 -1.193471 32 1 0 -1.532853 -2.017387 1.027972 33 1 0 -0.384381 1.023909 1.174694 34 1 0 -1.873934 0.421705 1.936106 35 1 0 -0.168616 -2.145198 -1.712310 36 1 0 -1.810702 -2.718063 -1.355580 37 1 0 -0.414629 -3.508501 -0.604771 38 1 0 -1.072458 1.231318 -1.347533 39 1 0 -2.850936 0.073441 -2.536655 40 1 0 -6.007283 -1.482463 0.954557 41 1 0 -5.250656 -0.312060 -3.118261 42 1 0 -3.526628 2.336858 2.297244 43 1 0 3.115651 -1.435947 3.190313 44 1 0 -2.626685 4.576442 -1.108192 45 1 0 5.120315 -0.902719 2.299052 46 1 0 3.127603 -0.142440 -1.438049 47 1 0 7.252179 -0.186702 1.319587 48 1 0 5.278712 0.578140 -2.435847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466413 0.000000 3 F 8.798675 4.697011 0.000000 4 O 4.665608 4.289581 6.325958 0.000000 5 N 5.154570 3.666682 6.246510 2.951421 0.000000 6 N 2.575306 5.346036 8.760524 3.148368 4.820353 7 N 6.013315 4.803801 6.617482 2.799130 1.362825 8 N 7.242687 5.060661 6.487139 4.816561 2.198468 9 N 9.384243 12.886933 15.862129 9.584941 11.097848 10 C 3.910840 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742107 2.980823 6.412161 2.421853 1.458539 13 C 5.065557 2.381268 4.152919 2.433459 2.951269 14 C 3.921279 4.094294 6.409918 2.842710 5.066795 15 C 1.766468 4.158652 7.874735 3.047402 4.336996 16 C 5.269990 1.361551 3.602445 3.753688 3.520428 17 C 6.310294 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282287 10.028595 4.436455 5.691391 19 C 6.573572 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043851 3.891240 6.169317 4.229990 1.347036 22 C 1.723907 6.040120 10.205476 5.188683 5.935187 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661890 11.190080 5.228082 6.633058 25 C 7.157815 5.454144 6.714377 4.048761 2.101147 26 C 4.723135 8.749479 12.494530 6.593938 7.748284 27 C 4.999919 8.098047 11.140021 4.952431 6.722802 28 C 6.100979 10.027500 13.602922 7.517244 8.763860 29 C 6.319790 9.462545 12.364662 6.121284 7.868095 30 C 6.794779 10.355482 13.551023 7.320230 8.823927 31 C 8.222167 11.747895 14.813720 8.545748 10.058579 32 H 2.777856 2.337680 6.100741 3.316646 4.136354 33 H 3.336631 3.898413 7.469137 2.614650 2.077559 34 H 3.494421 2.318415 6.360260 3.368771 2.063773 35 H 4.399844 4.957360 6.961890 2.559010 5.235910 36 H 4.789113 3.901162 5.475293 3.133578 5.219700 37 H 3.803837 4.597114 7.096130 3.870606 5.975614 38 H 5.272892 4.631051 6.426239 0.978399 2.457066 39 H 6.527018 4.507273 4.507546 2.343957 3.879365 40 H 6.968256 2.577459 2.617555 5.860229 5.266532 41 H 8.408998 5.207403 2.604791 4.775304 5.487056 42 H 5.952659 3.519912 6.183390 4.903519 2.135528 43 H 2.455671 6.854376 11.166173 6.236405 6.769668 44 H 8.089808 6.457506 7.224791 4.645813 3.142778 45 H 4.452008 8.718900 12.727510 7.087156 7.985866 46 H 4.934352 7.488260 10.224777 4.034709 6.086961 47 H 6.797185 10.879854 14.592191 8.552345 9.659792 48 H 7.142859 9.942242 12.487124 6.276014 8.178490 6 7 8 9 10 6 N 0.000000 7 N 5.101285 0.000000 8 N 6.974965 2.262447 0.000000 9 N 7.636445 10.688966 12.666555 0.000000 10 C 3.249705 3.008352 4.536093 10.423173 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593832 2.448668 3.626175 10.459058 1.555469 13 C 4.698874 3.474834 4.471431 11.875597 1.542526 14 C 3.052689 5.432856 7.086015 10.151955 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544615 4.370891 4.767495 12.972989 2.584768 17 C 5.536453 3.757174 4.790466 12.280566 2.561106 18 C 1.385119 6.021697 7.786174 6.883047 4.476036 19 C 6.879758 5.300404 5.331534 14.276345 3.879307 20 C 6.873991 4.792095 5.348415 13.639889 3.858975 21 C 6.070577 2.209495 1.328061 12.275454 3.633183 22 C 2.321367 6.534391 8.006390 7.792701 4.860381 23 C 7.429728 5.449901 5.579599 14.555770 4.346155 24 C 2.464433 6.720866 8.614631 5.408941 5.583086 25 C 6.411228 1.326983 1.359063 11.710369 4.165201 26 C 3.758671 7.885084 9.662633 4.843258 6.870413 27 C 2.843775 6.536434 8.612737 4.844146 5.649497 28 C 4.896219 8.738902 10.580962 3.518758 7.971243 29 C 4.232024 7.538896 9.627674 3.519051 6.941972 30 C 5.092828 8.590083 10.571186 2.595956 8.009484 31 C 6.490290 9.717821 11.701864 1.164489 9.328333 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966673 2.749195 4.169571 9.484507 2.168089 34 H 4.085262 3.319464 3.931728 11.151882 2.198917 35 H 2.834815 5.341042 7.231891 9.378908 2.853410 36 H 4.090486 5.570072 7.054907 11.121930 2.787612 37 H 3.281537 6.433131 8.042043 10.193357 3.518978 38 H 3.805091 1.944404 4.082465 9.747813 1.947731 39 H 5.318907 3.593496 5.007875 11.589136 2.725854 40 H 7.606416 6.136430 5.890853 15.110440 4.740165 41 H 7.619187 5.363088 5.929089 14.056075 4.728893 42 H 6.425827 3.239006 2.155218 12.888946 4.038630 43 H 3.364625 7.402673 8.758684 7.761537 5.882693 44 H 7.113716 2.106051 2.154512 11.860308 5.001750 45 H 4.121715 8.288626 9.906718 5.643005 7.159425 46 H 2.464379 5.815525 7.977256 5.660483 4.876027 47 H 5.861615 9.677660 11.439553 3.502090 8.946731 48 H 4.859187 7.682137 9.833199 3.502692 7.268396 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512418 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486895 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852999 20 C 4.770966 4.823808 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642254 6.243877 4.770225 2.452324 23 C 5.093871 5.107564 2.803684 5.201159 6.559783 24 C 4.962639 5.601499 7.088124 5.364984 3.598132 25 C 5.687575 3.498744 4.298504 6.632311 6.185606 26 C 6.197883 6.732946 8.383791 6.648932 4.749554 27 C 5.245004 5.860693 7.107155 5.410860 4.137896 28 C 7.392022 7.861232 9.489612 7.728438 5.999387 29 C 6.610250 7.125584 8.378049 6.688211 5.526299 30 C 7.576646 8.040142 9.494504 7.752506 6.331613 31 C 8.953595 9.362281 10.795226 9.062171 7.744692 32 H 1.093029 2.828542 2.647604 2.153569 2.110598 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261512 3.162506 35 H 2.176583 4.217781 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809303 3.776282 39 H 3.790898 3.890271 2.135157 3.683869 4.987549 40 H 5.161908 5.107971 3.433495 5.623899 6.488116 41 H 5.656270 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527923 7.248503 5.805891 3.511769 44 H 6.536394 4.482737 5.100488 7.351443 7.021579 45 H 6.385556 6.903500 8.649499 6.957747 4.881148 46 H 4.593812 5.273518 6.268011 4.647708 3.731522 47 H 8.330712 8.757279 10.470529 8.704472 6.895203 48 H 7.070852 7.558907 8.626735 7.013515 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206803 2.430562 0.000000 21 C 3.831797 4.349239 6.861150 4.598268 5.043219 22 C 6.704186 7.352443 1.374919 8.056455 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851855 1.474287 9.310645 9.222795 25 C 4.977848 4.408671 7.281853 5.662629 5.154036 26 C 9.169209 9.211061 2.517354 10.538343 10.579051 27 C 8.161390 7.638306 2.491395 9.467591 9.012791 28 C 10.367282 10.208168 3.789832 11.729521 11.589777 29 C 9.483901 8.808342 3.773553 10.773672 10.173380 30 C 10.516303 10.035223 4.287114 11.844345 11.413239 31 C 11.863625 11.254684 5.718565 13.177649 12.623589 32 H 2.750827 3.875434 4.322200 3.984551 4.844172 33 H 4.150742 4.513163 3.658229 5.485831 5.770679 34 H 2.899364 4.129816 4.834600 4.175188 5.123725 35 H 4.566084 3.870115 4.130722 5.587194 5.018634 36 H 3.364529 3.039547 5.372606 4.150367 3.879086 37 H 4.545205 4.663271 4.312776 5.510254 5.607773 38 H 4.046134 2.921406 4.972799 5.106175 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978511 3.405824 1.083819 42 H 3.757071 4.831611 7.138391 4.449292 5.403006 43 H 7.626122 8.394137 2.219608 8.966700 9.645445 44 H 5.868163 4.968287 7.983482 6.453227 5.624269 45 H 9.290643 9.600266 2.749768 10.661860 10.942298 46 H 7.405200 6.684960 2.681093 8.666555 8.047449 47 H 11.295352 11.235385 4.663590 12.666280 12.615809 48 H 9.823181 8.890519 4.640219 11.058974 10.223075 21 22 23 24 25 21 C 0.000000 22 C 6.943275 0.000000 23 C 5.129683 8.899951 0.000000 24 C 7.838011 2.544384 9.852488 0.000000 25 C 2.099180 7.726628 5.714474 7.954210 0.000000 26 C 8.876134 3.033920 11.155530 1.407321 9.063364 27 C 8.000284 3.787477 9.818077 1.406715 7.760691 28 C 9.906658 4.420350 12.263339 2.432154 9.877717 29 C 9.127187 4.971491 11.055098 2.432734 8.692447 30 C 10.027253 5.233430 12.225312 2.812986 9.714646 31 C 11.248491 6.641164 13.498369 4.244452 10.783600 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880086 6.150117 4.678312 3.884411 34 H 2.655033 4.679133 5.114107 6.091201 4.152810 35 H 6.455541 4.891355 5.748529 4.940848 6.582661 36 H 6.208013 5.794529 4.341526 6.430584 6.653009 37 H 7.054594 4.629049 5.957301 5.383811 7.647054 38 H 3.702295 5.725619 5.152571 5.655936 3.169702 39 H 4.720241 7.343986 3.376347 7.484867 4.334145 40 H 5.112842 8.550706 2.165300 10.020198 6.412493 41 H 5.821096 9.491520 2.147115 9.899184 5.615940 42 H 1.080713 7.014693 5.213795 8.231831 3.158037 43 H 7.690948 1.079840 9.873145 2.951873 8.542334 44 H 3.144050 8.542340 6.316776 8.513390 1.081193 45 H 9.029503 2.735684 11.396974 2.167909 9.443858 46 H 7.406679 4.055216 8.918756 2.150463 7.062939 47 H 10.753480 5.077856 13.250812 3.414150 10.784116 48 H 9.450904 5.912807 11.208748 3.414996 8.789736 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831092 6.161128 8.101633 7.543377 8.420598 33 H 5.753395 4.995528 6.856375 6.231878 7.069849 34 H 7.117308 6.552334 8.335879 7.857627 8.670658 35 H 6.285422 4.731444 7.230509 5.922945 7.081693 36 H 7.730888 6.403210 8.795752 7.649550 8.767174 37 H 6.553101 5.577980 7.656451 6.836768 7.786993 38 H 6.978621 5.312418 7.832371 6.385466 7.580132 39 H 8.873596 7.092222 9.763114 8.169777 9.456223 40 H 11.188913 10.285984 12.429048 11.619606 12.634080 41 H 11.281000 9.559271 12.219607 10.642882 11.935717 42 H 9.202544 8.554611 10.313686 9.738080 10.564736 43 H 2.923184 4.331268 4.262512 5.333440 5.311709 44 H 9.619408 8.170118 10.320405 8.978514 10.031465 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387987 3.254227 0.000000 34 H 10.031702 2.624921 1.777966 0.000000 35 H 8.326679 3.063760 4.292387 4.775776 0.000000 36 H 10.050895 2.499894 4.736986 4.549433 1.775352 37 H 9.100971 2.477841 4.869307 4.902259 1.773629 38 H 8.746629 4.050811 2.622612 3.475646 3.514377 39 H 10.606818 4.337681 4.556466 4.591449 3.577253 40 H 13.994224 4.506890 6.160144 4.655520 6.453017 41 H 13.083699 5.824212 6.625323 6.122686 5.582492 42 H 11.832430 4.954356 3.585760 2.555315 6.887786 43 H 6.648929 5.159688 4.729042 5.469905 5.943497 44 H 11.001870 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864603 5.939508 7.127787 6.753338 46 H 4.603601 5.596118 4.529993 6.059584 3.866694 47 H 2.682143 8.978487 7.733281 9.167126 8.252049 48 H 2.681941 8.070454 6.730924 8.384437 6.132981 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204609 4.743213 2.432627 0.000000 40 H 4.947195 6.149318 6.084137 4.957008 0.000000 41 H 4.552931 6.318387 4.793207 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380167 4.748017 43 H 6.824802 5.582206 6.726559 8.406935 9.393013 44 H 7.344171 8.397198 3.696317 4.729462 7.238350 45 H 8.043059 6.771846 7.496808 9.374315 11.223511 46 H 5.570232 4.957028 4.419946 6.082472 9.537629 47 H 9.782644 8.574232 8.855726 10.817171 13.327624 48 H 7.892510 7.243453 6.476761 8.145923 11.963052 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.691002 0.000000 44 H 5.901106 4.174042 9.359508 0.000000 45 H 11.715511 9.233878 2.257733 10.081990 0.000000 46 H 8.546760 8.023599 4.805730 7.449060 4.302888 47 H 13.267671 11.113364 4.708619 11.232703 2.452932 48 H 10.588944 10.150333 6.355238 8.957924 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2514502203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3178. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1637 723. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 1 cycles NFock= 1 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 0.000000603 -0.000003311 -0.000002451 2 9 0.000000435 -0.000002828 -0.000000866 3 9 -0.000000037 0.000000832 -0.000000171 4 8 -0.000000277 0.000001522 0.000000623 5 7 -0.000000212 -0.000001221 0.000003178 6 7 0.000000201 -0.000000092 -0.000001425 7 7 -0.000000501 0.000000305 0.000003974 8 7 -0.000000452 -0.000001527 0.000005817 9 7 -0.000000322 0.000003523 -0.000000043 10 6 0.000000059 -0.000000071 0.000000107 11 6 0.000000348 -0.000000489 -0.000001762 12 6 0.000000076 -0.000001644 0.000001453 13 6 0.000000011 0.000000192 -0.000000024 14 6 0.000000215 0.000001094 -0.000003094 15 6 0.000000157 -0.000001156 -0.000001748 16 6 0.000000251 -0.000001264 -0.000000194 17 6 -0.000000292 0.000001810 0.000000282 18 6 0.000000630 -0.000000945 -0.000001704 19 6 0.000000155 -0.000001043 -0.000000486 20 6 -0.000000263 0.000002053 0.000000301 21 6 -0.000000267 -0.000002224 0.000004292 22 6 0.000000589 -0.000002771 -0.000002172 23 6 -0.000000170 0.000000606 -0.000000203 24 6 0.000000202 -0.000000073 -0.000001349 25 6 -0.000000554 -0.000000036 0.000005567 26 6 -0.000000052 -0.000001007 -0.000001586 27 6 -0.000000135 0.000001633 -0.000000473 28 6 0.000000125 -0.000000102 -0.000001013 29 6 -0.000000453 0.000002621 -0.000000440 30 6 -0.000000054 0.000001821 -0.000000768 31 6 -0.000000418 0.000002625 -0.000000217 32 1 0.000000453 -0.000001588 -0.000002301 33 1 0.000000024 -0.000001621 0.000001536 34 1 0.000000236 -0.000002852 0.000000997 35 1 0.000000018 0.000002213 -0.000002687 36 1 0.000000162 0.000001505 -0.000003170 37 1 0.000000398 0.000000730 -0.000004448 38 1 -0.000000424 0.000001621 0.000001934 39 1 -0.000000446 0.000002903 0.000000703 40 1 0.000000361 -0.000002164 -0.000000823 41 1 -0.000000484 0.000003322 0.000000593 42 1 0.000000039 -0.000003567 0.000003785 43 1 0.000000748 -0.000003777 -0.000002271 44 1 -0.000000875 0.000001065 0.000006601 45 1 0.000000546 -0.000002304 -0.000001952 46 1 -0.000000181 0.000002371 -0.000000592 47 1 0.000000306 -0.000000699 -0.000001308 48 1 -0.000000481 0.000004009 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006601 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000056 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 50 Trust test= 0.00D+00 RLast= 3.54D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -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 --- 0.00058 0.00242 0.00297 0.00372 0.00523 Eigenvalues --- 0.00706 0.00963 0.01388 0.01425 0.01482 Eigenvalues --- 0.01734 0.01756 0.01890 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02107 0.02118 0.02130 Eigenvalues --- 0.02132 0.02145 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02269 0.02401 Eigenvalues --- 0.02446 0.02587 0.02932 0.03769 0.04338 Eigenvalues --- 0.04749 0.04897 0.05322 0.05502 0.05570 Eigenvalues --- 0.05621 0.05787 0.05885 0.06460 0.07117 Eigenvalues --- 0.07969 0.08280 0.08371 0.09399 0.12596 Eigenvalues --- 0.13925 0.14919 0.15503 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16026 Eigenvalues --- 0.16041 0.16071 0.16125 0.16358 0.17040 Eigenvalues --- 0.17857 0.18833 0.19438 0.20034 0.21967 Eigenvalues --- 0.22430 0.22733 0.22935 0.23901 0.23975 Eigenvalues --- 0.24149 0.24352 0.24851 0.24907 0.24992 Eigenvalues --- 0.25094 0.25593 0.25771 0.26129 0.26339 Eigenvalues --- 0.27550 0.28201 0.28645 0.28911 0.30371 Eigenvalues --- 0.31057 0.31791 0.33231 0.34261 0.34429 Eigenvalues --- 0.34541 0.34665 0.34704 0.34833 0.35128 Eigenvalues --- 0.35320 0.35435 0.35461 0.35538 0.35622 Eigenvalues --- 0.35665 0.35678 0.35740 0.35923 0.36117 Eigenvalues --- 0.36271 0.40666 0.41141 0.41392 0.41490 Eigenvalues --- 0.42065 0.42540 0.43915 0.44324 0.45215 Eigenvalues --- 0.45668 0.46179 0.46281 0.46958 0.47123 Eigenvalues --- 0.47173 0.48123 0.48792 0.49467 0.50376 Eigenvalues --- 0.51256 0.53029 0.53707 0.54938 0.59393 Eigenvalues --- 0.62427 0.63464 1.25455 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-6.01258694D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20989 0.79011 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 -0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 -0.00000 -0.00000 0.00000 0.00000 2.54970 R5 2.67568 -0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97109 -0.00000 -0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 -0.00000 -0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 -0.00000 0.00000 -0.00000 0.00000 2.06112 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 0.00000 -0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 -0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 0.00000 0.00000 0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62211 0.00000 0.00000 -0.00000 0.00000 2.62211 R44 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R45 2.62405 -0.00000 0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 -0.00000 0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R50 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-3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D26 0.00601 0.00000 -0.00000 0.00000 -0.00000 0.00601 D27 3.14129 0.00000 -0.00000 0.00000 0.00000 3.14129 D28 -0.00790 -0.00000 0.00000 0.00000 0.00000 -0.00790 D29 3.13815 -0.00000 -0.00000 -0.00000 -0.00000 3.13815 D30 -0.92748 0.00000 0.00000 0.00000 0.00000 -0.92747 D31 1.24905 0.00000 0.00000 0.00000 0.00000 1.24905 D32 -2.98715 0.00000 0.00000 0.00000 0.00000 -2.98715 D33 -2.99514 0.00000 0.00000 0.00000 0.00000 -2.99514 D34 -0.81862 0.00000 0.00000 0.00000 0.00000 -0.81861 D35 1.22837 0.00000 0.00000 0.00000 0.00000 1.22837 D36 1.16681 0.00000 0.00000 0.00000 0.00000 1.16681 D37 -2.93985 0.00000 0.00000 0.00000 0.00000 -2.93985 D38 -0.89286 0.00000 0.00000 0.00000 0.00000 -0.89286 D39 1.14747 -0.00000 -0.00000 -0.00000 -0.00000 1.14747 D40 -0.93897 0.00000 -0.00000 -0.00000 -0.00000 -0.93897 D41 -3.03915 -0.00000 -0.00000 -0.00000 -0.00000 -3.03915 D42 -3.08880 -0.00000 -0.00000 0.00000 0.00000 -3.08880 D43 1.10795 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000022 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.698438D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779952 2.571985 2 9 0 -3.577647 -1.138811 1.743281 3 9 0 -7.049571 -1.127795 -1.420188 4 8 0 -0.882455 0.273916 -1.280068 5 7 0 -2.121932 2.064589 0.711936 6 7 0 1.551453 -1.020815 0.240455 7 7 0 -1.799094 2.770805 -0.408031 8 7 0 -3.447301 3.818490 0.734088 9 7 0 8.667665 0.998203 -1.656487 10 6 0 -1.573596 -0.217641 -0.146269 11 6 0 -0.893231 -1.575709 0.259521 12 6 0 -1.442871 0.809690 1.014329 13 6 0 -3.058479 -0.466945 -0.481465 14 6 0 -0.817692 -2.546805 -0.933182 15 6 0 0.479780 -1.401766 0.870065 16 6 0 -3.987514 -0.910657 0.465089 17 6 0 -3.547715 -0.259657 -1.777327 18 6 0 2.665922 -0.992449 1.062470 19 6 0 -5.327038 -1.140314 0.184439 20 6 0 -4.884691 -0.476030 -2.111359 21 6 0 -3.104830 2.705823 1.373175 22 6 0 2.426154 -1.373423 2.361613 23 6 0 -5.752074 -0.912954 -1.118854 24 6 0 3.960954 -0.571667 0.497354 25 6 0 -2.625157 3.807581 -0.348046 26 6 0 5.140718 -0.578198 1.264600 27 6 0 4.032398 -0.149750 -0.842695 28 6 0 6.350639 -0.176092 0.717134 29 6 0 5.237590 0.254325 -1.401629 30 6 0 6.408257 0.244514 -0.624007 31 6 0 7.654128 0.659987 -1.193466 32 1 0 -1.532854 -2.017389 1.027971 33 1 0 -0.384378 1.023907 1.174688 34 1 0 -1.873930 0.421705 1.936103 35 1 0 -0.168617 -2.145201 -1.712312 36 1 0 -1.810703 -2.718065 -1.355582 37 1 0 -0.414632 -3.508504 -0.604773 38 1 0 -1.072458 1.231314 -1.347537 39 1 0 -2.850939 0.073438 -2.536656 40 1 0 -6.007282 -1.482458 0.954564 41 1 0 -5.250661 -0.312061 -3.118257 42 1 0 -3.526620 2.336862 2.297243 43 1 0 3.115650 -1.435954 3.190311 44 1 0 -2.626680 4.576441 -1.108198 45 1 0 5.120314 -0.902724 2.299051 46 1 0 3.127602 -0.142435 -1.438047 47 1 0 7.252177 -0.186702 1.319589 48 1 0 5.278710 0.578150 -2.435842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466411 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665610 4.289581 6.325958 0.000000 5 N 5.154573 3.666682 6.246510 2.951421 0.000000 6 N 2.575306 5.346034 8.760524 3.148369 4.820349 7 N 6.013318 4.803801 6.617481 2.799130 1.362825 8 N 7.242689 5.060661 6.487140 4.816561 2.198468 9 N 9.384243 12.886929 15.862131 9.584940 11.097838 10 C 3.910841 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742110 2.980822 6.412160 2.421853 1.458539 13 C 5.065557 2.381268 4.152919 2.433459 2.951269 14 C 3.921277 4.094296 6.409920 2.842709 5.066795 15 C 1.766468 4.158650 7.874734 3.047403 4.336995 16 C 5.269989 1.361551 3.602445 3.753688 3.520428 17 C 6.310294 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282284 10.028595 4.436456 5.691388 19 C 6.573570 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043853 3.891240 6.169318 4.229990 1.347036 22 C 1.723907 6.040117 10.205475 5.188686 5.935187 23 C 7.538890 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661887 11.190081 5.228083 6.633053 25 C 7.157818 5.454144 6.714377 4.048761 2.101147 26 C 4.723135 8.749475 12.494530 6.593940 7.748280 27 C 4.999919 8.098044 11.140023 4.952431 6.722793 28 C 6.100979 10.027496 13.602922 7.517244 8.763853 29 C 6.319790 9.462542 12.364664 6.121283 7.868086 30 C 6.794779 10.355478 13.551024 7.320229 8.823918 31 C 8.222167 11.747891 14.813721 8.545748 10.058569 32 H 2.777856 2.337680 6.100739 3.316645 4.136355 33 H 3.336635 3.898413 7.469137 2.614650 2.077559 34 H 3.494422 2.318415 6.360259 3.368771 2.063773 35 H 4.399843 4.957361 6.961894 2.559009 5.235909 36 H 4.789112 3.901165 5.475296 3.133576 5.219700 37 H 3.803835 4.597115 7.096132 3.870605 5.975614 38 H 5.272895 4.631051 6.426239 0.978399 2.457066 39 H 6.527018 4.507273 4.507546 2.343957 3.879366 40 H 6.968253 2.577459 2.617556 5.860229 5.266531 41 H 8.408998 5.207403 2.604791 4.775304 5.487056 42 H 5.952660 3.519913 6.183391 4.903520 2.135528 43 H 2.455671 6.854372 11.166171 6.236408 6.769668 44 H 8.089812 6.457505 7.224791 4.645813 3.142778 45 H 4.452008 8.718896 12.727509 7.087158 7.985863 46 H 4.934352 7.488257 10.224778 4.034707 6.086952 47 H 6.797185 10.879850 14.592191 8.552346 9.659787 48 H 7.142859 9.942238 12.487126 6.276012 8.178479 6 7 8 9 10 6 N 0.000000 7 N 5.101282 0.000000 8 N 6.974961 2.262447 0.000000 9 N 7.636445 10.688957 12.666541 0.000000 10 C 3.249704 3.008351 4.536093 10.423170 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572231 12 C 3.593829 2.448668 3.626175 10.459050 1.555469 13 C 4.698873 3.474834 4.471432 11.875596 1.542526 14 C 3.052691 5.432855 7.086015 10.151958 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544614 4.370891 4.767496 12.972986 2.584768 17 C 5.536454 3.757174 4.790467 12.280567 2.561106 18 C 1.385119 6.021696 7.786171 6.883047 4.476036 19 C 6.879757 5.300403 5.331535 14.276344 3.879307 20 C 6.873992 4.792095 5.348416 13.639890 3.858975 21 C 6.070573 2.209495 1.328061 12.275441 3.633184 22 C 2.321367 6.534392 8.006390 7.792701 4.860382 23 C 7.429728 5.449900 5.579600 14.555770 4.346155 24 C 2.464433 6.720863 8.614625 5.408941 5.583085 25 C 6.411225 1.326983 1.359063 11.710357 4.165201 26 C 3.758671 7.885081 9.662628 4.843258 6.870412 27 C 2.843775 6.536427 8.612727 4.844146 5.649495 28 C 4.896219 8.738898 10.580954 3.518758 7.971241 29 C 4.232024 7.538887 9.627662 3.519051 6.941969 30 C 5.092828 8.590075 10.571175 2.595956 8.009482 31 C 6.490290 9.717812 11.701852 1.164489 9.328331 32 H 3.335609 5.005975 6.148898 10.970446 2.149323 33 H 2.966668 2.749196 4.169571 9.484497 2.168089 34 H 4.085258 3.319464 3.931728 11.151873 2.198917 35 H 2.834817 5.341041 7.231891 9.378912 2.853410 36 H 4.090488 5.570070 7.054907 11.121933 2.787612 37 H 3.281539 6.433131 8.042044 10.193362 3.518978 38 H 3.805090 1.944403 4.082465 9.747809 1.947731 39 H 5.318908 3.593496 5.007876 11.589138 2.725854 40 H 7.606415 6.136429 5.890853 15.110438 4.740165 41 H 7.619188 5.363087 5.929091 14.056079 4.728893 42 H 6.425823 3.239006 2.155218 12.888932 4.038630 43 H 3.364625 7.402675 8.758684 7.761536 5.882694 44 H 7.113714 2.106051 2.154513 11.860297 5.001750 45 H 4.121715 8.288626 9.906715 5.643005 7.159425 46 H 2.464380 5.815517 7.977246 5.660483 4.876024 47 H 5.861615 9.677656 11.439546 3.502090 8.946730 48 H 4.859187 7.682126 9.833185 3.502692 7.268393 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831437 4.512417 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486892 5.952198 4.305139 2.232438 19 C 4.455766 4.424702 2.458295 4.854019 5.852998 20 C 4.770966 4.823808 2.447792 4.713458 6.206724 21 C 4.945999 2.546801 3.675363 6.175790 5.474928 22 C 3.934213 4.642253 6.243877 4.770225 2.452324 23 C 5.093871 5.107564 2.803684 5.201161 6.559782 24 C 4.962639 5.601494 7.088124 5.364985 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197883 6.732942 8.383791 6.648933 4.749554 27 C 5.245004 5.860685 7.107154 5.410863 4.137896 28 C 7.392022 7.861226 9.489611 7.728440 5.999387 29 C 6.610251 7.125576 8.378048 6.688214 5.526299 30 C 7.576646 8.040135 9.494503 7.752509 6.331613 31 C 8.953595 9.362273 10.795225 9.062174 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592962 34 H 2.786101 1.089042 2.835047 4.261513 3.162504 35 H 2.176583 4.217781 3.561296 1.090700 2.764378 36 H 2.180663 4.265775 2.718192 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809302 3.776283 39 H 3.790898 3.890271 2.135157 3.683869 4.987550 40 H 5.161908 5.107971 3.433495 5.623901 6.488114 41 H 5.656269 5.730258 3.432539 5.424006 7.066266 42 H 5.137632 2.884464 3.975136 6.451678 5.662634 43 H 4.967916 5.527923 7.248502 5.805891 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385556 6.903497 8.649499 6.957748 4.881148 46 H 4.593812 5.273511 6.268010 4.647712 3.731522 47 H 8.330712 8.757274 10.470528 8.704474 6.895203 48 H 7.070853 7.558898 8.626734 7.013519 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680701 6.871006 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831798 4.349240 6.861146 4.598269 5.043220 22 C 6.704185 7.352443 1.374919 8.056453 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955759 7.851856 1.474287 9.310644 9.222796 25 C 4.977848 4.408672 7.281851 5.662629 5.154036 26 C 9.169207 9.211062 2.517354 10.538341 10.579052 27 C 8.161389 7.638307 2.491395 9.467591 9.012793 28 C 10.367280 10.208170 3.789832 11.729520 11.589778 29 C 9.483900 8.808343 3.773553 10.773672 10.173382 30 C 10.516301 10.035224 4.287114 11.844344 11.413241 31 C 11.863623 11.254685 5.718565 13.177647 12.623591 32 H 2.750826 3.875433 4.322200 3.984550 4.844170 33 H 4.150742 4.513163 3.658225 5.485831 5.770679 34 H 2.899363 4.129816 4.834596 4.175188 5.123725 35 H 4.566086 3.870117 4.130722 5.587197 5.018637 36 H 3.364532 3.039547 5.372607 4.150370 3.879087 37 H 4.545206 4.663271 4.312778 5.510255 5.607774 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672749 3.874096 2.149172 40 H 2.155460 3.874008 8.687706 1.082999 3.416575 41 H 3.846327 2.168147 8.978513 3.405824 1.083819 42 H 3.757072 4.831613 7.138386 4.449293 5.403007 43 H 7.626120 8.394137 2.219608 8.966697 9.645445 44 H 5.868163 4.968288 7.983481 6.453226 5.624269 45 H 9.290641 9.600267 2.749768 10.661858 10.942299 46 H 7.405198 6.684962 2.681093 8.666555 8.047451 47 H 11.295350 11.235386 4.663590 12.666279 12.615811 48 H 9.823179 8.890520 4.640219 11.058974 10.223077 21 22 23 24 25 21 C 0.000000 22 C 6.943273 0.000000 23 C 5.129684 8.899950 0.000000 24 C 7.838004 2.544384 9.852489 0.000000 25 C 2.099180 7.726629 5.714474 7.954205 0.000000 26 C 8.876127 3.033920 11.155529 1.407321 9.063360 27 C 8.000275 3.787477 9.818078 1.406715 7.760682 28 C 9.906650 4.420349 12.263339 2.432154 9.877711 29 C 9.127176 4.971491 11.055099 2.432734 8.692437 30 C 10.027243 5.233430 12.225312 2.812986 9.714637 31 C 11.248479 6.641163 13.498369 4.244452 10.783589 32 H 4.989890 4.226943 4.861116 5.705576 6.084145 33 H 3.204544 3.880087 6.150117 4.678306 3.884411 34 H 2.655033 4.679131 5.114106 6.091195 4.152810 35 H 6.455541 4.891354 5.748532 4.940850 6.582661 36 H 6.208014 5.794529 4.341529 6.430585 6.653008 37 H 7.054595 4.629048 5.957302 5.383814 7.647054 38 H 3.702295 5.725621 5.152572 5.655935 3.169702 39 H 4.720242 7.343988 3.376347 7.484869 4.334145 40 H 5.112842 8.550704 2.165300 10.020196 6.412493 41 H 5.821097 9.491520 2.147115 9.899186 5.615941 42 H 1.080713 7.014691 5.213796 8.231823 3.158037 43 H 7.690947 1.079840 9.873144 2.951873 8.542335 44 H 3.144050 8.542342 6.316776 8.513386 1.081193 45 H 9.029499 2.735684 11.396974 2.167909 9.443856 46 H 7.406670 4.055216 8.918758 2.150463 7.062929 47 H 10.753473 5.077856 13.250812 3.414150 10.784110 48 H 9.450892 5.912807 11.208749 3.414996 8.789724 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831092 6.161128 8.101633 7.543378 8.420598 33 H 5.753391 4.995519 6.856369 6.231868 7.069840 34 H 7.117303 6.552327 8.335872 7.857619 8.670650 35 H 6.285423 4.731447 7.230511 5.922949 7.081696 36 H 7.730889 6.403213 8.795753 7.649553 8.767177 37 H 6.553103 5.577985 7.656455 6.836774 7.786998 38 H 6.978621 5.312416 7.832370 6.385463 7.580129 39 H 8.873598 7.092224 9.763116 8.169780 9.456225 40 H 11.188910 10.285982 12.429045 11.619604 12.634078 41 H 11.281002 9.559274 12.219609 10.642885 11.935720 42 H 9.202536 8.554601 10.313676 9.738069 10.564724 43 H 2.923184 4.331268 4.262512 5.333440 5.311709 44 H 9.619404 8.170110 10.320400 8.978504 10.031456 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387978 3.254229 0.000000 34 H 10.031693 2.624922 1.777966 0.000000 35 H 8.326682 3.063760 4.292385 4.775775 0.000000 36 H 10.050898 2.499894 4.736985 4.549434 1.775352 37 H 9.100977 2.477841 4.869307 4.902259 1.773630 38 H 8.746625 4.050811 2.622612 3.475646 3.514377 39 H 10.606820 4.337679 4.556467 4.591449 3.577254 40 H 13.994222 4.506889 6.160144 4.655519 6.453020 41 H 13.083703 5.824211 6.625323 6.122686 5.582495 42 H 11.832417 4.954357 3.585759 2.555315 6.887787 43 H 6.648929 5.159687 4.729043 5.469903 5.943497 44 H 11.001859 7.016998 4.781212 5.205404 7.182444 45 H 4.589113 6.864603 5.939506 7.127783 6.753338 46 H 4.603601 5.596119 4.529983 6.059576 3.866698 47 H 2.682143 8.978487 7.733275 9.167119 8.252050 48 H 2.681941 8.070454 6.730913 8.384428 6.132986 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842552 0.000000 39 H 3.204608 4.743213 2.432627 0.000000 40 H 4.947199 6.149320 6.084137 4.957008 0.000000 41 H 4.552931 6.318388 4.793207 2.499107 4.304669 42 H 6.468369 7.230109 4.530957 5.380168 4.748018 43 H 6.824801 5.582206 6.726562 8.406937 9.393009 44 H 7.344170 8.397198 3.696317 4.729463 7.238349 45 H 8.043060 6.771847 7.496809 9.374317 11.223508 46 H 5.570236 4.957034 4.419941 6.082474 9.537629 47 H 9.782645 8.574235 8.855726 10.817174 13.327622 48 H 7.892514 7.243460 6.476756 8.145925 11.963051 41 42 43 44 45 41 H 0.000000 42 H 6.270307 0.000000 43 H 10.538326 7.690999 0.000000 44 H 5.901107 4.174042 9.359510 0.000000 45 H 11.715512 9.233872 2.257732 10.081990 0.000000 46 H 8.546763 8.023589 4.805730 7.449051 4.302888 47 H 13.267673 11.113355 4.708619 11.232698 2.452932 48 H 10.588948 10.150320 6.355238 8.957911 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2515917934 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1972. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 444. Iteration 1 A^-1*A deviation from orthogonality is 1.46D-15 for 2830 2491. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000660 -0.000003308 -0.000002402 2 9 0.000000430 -0.000002844 -0.000000827 3 9 -0.000000050 0.000000821 -0.000000188 4 8 -0.000000258 0.000001544 0.000000646 5 7 -0.000000207 -0.000001252 0.000003184 6 7 0.000000211 -0.000000108 -0.000001497 7 7 -0.000000477 0.000000291 0.000004079 8 7 -0.000000463 -0.000001533 0.000005777 9 7 -0.000000367 0.000003463 -0.000000032 10 6 0.000000004 -0.000000050 0.000000089 11 6 0.000000310 -0.000000516 -0.000001805 12 6 0.000000053 -0.000001590 0.000001440 13 6 -0.000000011 0.000000173 -0.000000011 14 6 0.000000209 0.000001095 -0.000003103 15 6 0.000000254 -0.000001105 -0.000001741 16 6 0.000000220 -0.000001240 -0.000000316 17 6 -0.000000272 0.000001817 0.000000347 18 6 0.000000412 -0.000001010 -0.000001643 19 6 0.000000187 -0.000001053 -0.000000493 20 6 -0.000000278 0.000002054 0.000000307 21 6 -0.000000217 -0.000002264 0.000004233 22 6 0.000000581 -0.000002756 -0.000002111 23 6 -0.000000125 0.000000603 -0.000000160 24 6 0.000000164 -0.000000080 -0.000001311 25 6 -0.000000600 0.000000022 0.000005566 26 6 0.000000179 -0.000000938 -0.000001508 27 6 -0.000000126 0.000001665 -0.000000672 28 6 0.000000133 -0.000000022 -0.000001167 29 6 -0.000000289 0.000002595 -0.000000393 30 6 -0.000000070 0.000001788 -0.000000700 31 6 -0.000000451 0.000002647 -0.000000202 32 1 0.000000459 -0.000001597 -0.000002287 33 1 0.000000035 -0.000001628 0.000001538 34 1 0.000000242 -0.000002853 0.000000992 35 1 0.000000018 0.000002219 -0.000002684 36 1 0.000000163 0.000001505 -0.000003169 37 1 0.000000404 0.000000720 -0.000004445 38 1 -0.000000428 0.000001610 0.000001926 39 1 -0.000000445 0.000002916 0.000000699 40 1 0.000000362 -0.000002170 -0.000000834 41 1 -0.000000484 0.000003326 0.000000587 42 1 0.000000028 -0.000003575 0.000003791 43 1 0.000000733 -0.000003775 -0.000002288 44 1 -0.000000874 0.000001065 0.000006607 45 1 0.000000512 -0.000002297 -0.000001922 46 1 -0.000000220 0.000002344 -0.000000591 47 1 0.000000250 -0.000000692 -0.000001315 48 1 -0.000000502 0.000003974 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006607 RMS 0.000001802 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 0.000000017 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 51 DE= -9.09D-12 DEPred=-3.70D-12 R= 2.46D+00 Trust test= 2.46D+00 RLast= 9.60D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -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 --- 0.00051 0.00241 0.00314 0.00363 0.00521 Eigenvalues --- 0.00704 0.00963 0.01384 0.01415 0.01473 Eigenvalues --- 0.01729 0.01746 0.01899 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02120 0.02130 Eigenvalues --- 0.02131 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02269 0.02403 Eigenvalues --- 0.02445 0.02581 0.02923 0.03763 0.04445 Eigenvalues --- 0.04774 0.04902 0.05327 0.05505 0.05621 Eigenvalues --- 0.05625 0.05810 0.05855 0.06476 0.07119 Eigenvalues --- 0.07919 0.08292 0.08370 0.09401 0.12646 Eigenvalues --- 0.14001 0.15006 0.15623 0.15988 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16010 0.16025 Eigenvalues --- 0.16044 0.16072 0.16125 0.16353 0.17033 Eigenvalues --- 0.17847 0.18852 0.19528 0.20060 0.21980 Eigenvalues --- 0.22425 0.22761 0.23062 0.23940 0.23996 Eigenvalues --- 0.24131 0.24374 0.24849 0.24969 0.24996 Eigenvalues --- 0.25095 0.25594 0.25773 0.26137 0.26358 Eigenvalues --- 0.27514 0.28230 0.28681 0.28946 0.30508 Eigenvalues --- 0.30890 0.31771 0.32742 0.34292 0.34429 Eigenvalues --- 0.34542 0.34638 0.34710 0.34839 0.35137 Eigenvalues --- 0.35306 0.35434 0.35463 0.35538 0.35623 Eigenvalues --- 0.35661 0.35683 0.35696 0.35931 0.36101 Eigenvalues --- 0.36170 0.40672 0.41133 0.41438 0.41647 Eigenvalues --- 0.42071 0.42548 0.43912 0.44237 0.45170 Eigenvalues --- 0.45663 0.46229 0.46310 0.46910 0.47117 Eigenvalues --- 0.47190 0.48118 0.48798 0.49420 0.50628 Eigenvalues --- 0.51261 0.53096 0.53725 0.54966 0.59486 Eigenvalues --- 0.61910 0.63531 1.25544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.98874980D-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: 0.85070 0.14930 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 -0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 -0.00000 -0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 -0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 -0.00000 0.00000 0.00000 2.54553 R10 2.45666 0.00000 -0.00000 0.00000 0.00000 2.45666 R11 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97109 0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06112 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63608 -0.00000 -0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 0.00000 -0.00000 0.00000 0.00000 2.62592 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65945 -0.00000 0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62211 0.00000 -0.00000 0.00000 0.00000 2.62211 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 -0.00000 0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65589 -0.00000 0.00000 0.00000 0.00000 2.65589 R50 2.04942 -0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 -0.00000 0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 0.00000 -0.00000 0.00000 0.00000 1.55793 A2 1.87564 -0.00000 0.00000 -0.00000 -0.00000 1.87564 A3 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A4 1.90665 0.00000 -0.00000 0.00000 0.00000 1.90665 A5 2.27512 -0.00000 -0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 0.00000 -0.00000 0.00000 0.00000 1.96261 A7 1.79287 -0.00000 0.00000 -0.00000 -0.00000 1.79287 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87059 0.00000 -0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 -0.00000 0.00000 0.00000 0.00000 1.93049 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91033 -0.00000 0.00000 -0.00000 -0.00000 1.91033 A14 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.97973 -0.00000 -0.00000 0.00000 0.00000 1.97973 A17 1.85175 -0.00000 0.00000 -0.00000 -0.00000 1.85175 A18 1.91836 -0.00000 -0.00000 0.00000 0.00000 1.91836 A19 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A20 1.86906 0.00000 0.00000 -0.00000 -0.00000 1.86906 A21 1.95458 0.00000 -0.00000 -0.00000 -0.00000 1.95458 A22 1.88916 -0.00000 0.00000 0.00000 0.00000 1.88916 A23 1.87310 -0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89722 0.00000 -0.00000 0.00000 0.00000 1.89722 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90639 0.00000 -0.00000 0.00000 0.00000 1.90639 A27 2.14559 0.00000 0.00000 -0.00000 -0.00000 2.14559 A28 2.10994 -0.00000 -0.00000 0.00000 0.00000 2.10994 A29 2.02765 0.00000 -0.00000 0.00000 0.00000 2.02765 A30 1.92866 0.00000 -0.00000 0.00000 0.00000 1.92866 A31 1.93231 0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A33 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A34 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-5.245315D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779946 2.571986 2 9 0 -3.577647 -1.138813 1.743281 3 9 0 -7.049569 -1.127799 -1.420191 4 8 0 -0.882455 0.273920 -1.280066 5 7 0 -2.121936 2.064589 0.711938 6 7 0 1.551454 -1.020813 0.240455 7 7 0 -1.799097 2.770807 -0.408029 8 7 0 -3.447308 3.818488 0.734090 9 7 0 8.667668 0.998193 -1.656490 10 6 0 -1.573597 -0.217639 -0.146268 11 6 0 -0.893230 -1.575707 0.259522 12 6 0 -1.442873 0.809692 1.014330 13 6 0 -3.058479 -0.466944 -0.481465 14 6 0 -0.817690 -2.546802 -0.933182 15 6 0 0.479781 -1.401763 0.870065 16 6 0 -3.987513 -0.910658 0.465088 17 6 0 -3.547715 -0.259656 -1.777328 18 6 0 2.665923 -0.992446 1.062470 19 6 0 -5.327038 -1.140317 0.184437 20 6 0 -4.884690 -0.476031 -2.111360 21 6 0 -3.104835 2.705821 1.373176 22 6 0 2.426155 -1.373418 2.361614 23 6 0 -5.752073 -0.912957 -1.118856 24 6 0 3.960956 -0.571666 0.497353 25 6 0 -2.625163 3.807581 -0.348043 26 6 0 5.140719 -0.578198 1.264600 27 6 0 4.032400 -0.149752 -0.842696 28 6 0 6.350640 -0.176095 0.717133 29 6 0 5.237592 0.254321 -1.401630 30 6 0 6.408259 0.244509 -0.624008 31 6 0 7.654131 0.659979 -1.193468 32 1 0 -1.532853 -2.017387 1.027971 33 1 0 -0.384380 1.023910 1.174690 34 1 0 -1.873932 0.421705 1.936104 35 1 0 -0.168616 -2.145198 -1.712312 36 1 0 -1.810701 -2.718063 -1.355582 37 1 0 -0.414630 -3.508501 -0.604773 38 1 0 -1.072459 1.231317 -1.347535 39 1 0 -2.850938 0.073440 -2.536655 40 1 0 -6.007282 -1.482462 0.954561 41 1 0 -5.250659 -0.312062 -3.118258 42 1 0 -3.526626 2.336859 2.297243 43 1 0 3.115650 -1.435948 3.190312 44 1 0 -2.626687 4.576442 -1.108194 45 1 0 5.120315 -0.902723 2.299052 46 1 0 3.127604 -0.142437 -1.438048 47 1 0 7.252179 -0.186705 1.319589 48 1 0 5.278713 0.578144 -2.435844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466410 0.000000 3 F 8.798672 4.697011 0.000000 4 O 4.665609 4.289581 6.325958 0.000000 5 N 5.154571 3.666681 6.246510 2.951421 0.000000 6 N 2.575306 5.346035 8.760524 3.148369 4.820352 7 N 6.013316 4.803801 6.617481 2.799130 1.362825 8 N 7.242687 5.060660 6.487138 4.816561 2.198468 9 N 9.384243 12.886931 15.862132 9.584943 11.097847 10 C 3.910840 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742108 2.980822 6.412160 2.421853 1.458539 13 C 5.065556 2.381268 4.152919 2.433459 2.951269 14 C 3.921278 4.094295 6.409919 2.842709 5.066795 15 C 1.766468 4.158650 7.874734 3.047403 4.336995 16 C 5.269988 1.361550 3.602446 3.753688 3.520428 17 C 6.310293 3.628842 3.625493 2.763256 3.692073 18 C 2.552571 6.282285 10.028595 4.436456 5.691391 19 C 6.573570 2.343152 2.354167 4.888676 4.563153 20 C 7.452722 4.123820 2.364153 4.155882 4.696655 21 C 6.043851 3.891239 6.169316 4.229990 1.347036 22 C 1.723907 6.040117 10.205475 5.188685 5.935188 23 C 7.538890 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661888 11.190081 5.228084 6.633058 25 C 7.157816 5.454143 6.714376 4.048761 2.101147 26 C 4.723135 8.749476 12.494530 6.593941 7.748284 27 C 4.999919 8.098045 11.140023 4.952433 6.722800 28 C 6.100978 10.027497 13.602923 7.517246 8.763860 29 C 6.319790 9.462544 12.364665 6.121286 7.868093 30 C 6.794779 10.355480 13.551025 7.320232 8.823926 31 C 8.222167 11.747893 14.813722 8.545750 10.058578 32 H 2.777856 2.337680 6.100739 3.316646 4.136354 33 H 3.336632 3.898413 7.469137 2.614649 2.077560 34 H 3.494421 2.318414 6.360260 3.368771 2.063773 35 H 4.399844 4.957361 6.961893 2.559010 5.235910 36 H 4.789113 3.901164 5.475294 3.133577 5.219700 37 H 3.803836 4.597114 7.096131 3.870606 5.975614 38 H 5.272894 4.631050 6.426239 0.978399 2.457066 39 H 6.527018 4.507274 4.507546 2.343957 3.879366 40 H 6.968253 2.577459 2.617556 5.860229 5.266531 41 H 8.408997 5.207403 2.604791 4.775305 5.487056 42 H 5.952658 3.519911 6.183389 4.903519 2.135528 43 H 2.455671 6.854373 11.166171 6.236407 6.769668 44 H 8.089810 6.457505 7.224790 4.645813 3.142778 45 H 4.452008 8.718897 12.727509 7.087158 7.985866 46 H 4.934352 7.488259 10.224779 4.034710 6.086959 47 H 6.797185 10.879851 14.592191 8.552348 9.659793 48 H 7.142859 9.942241 12.487127 6.276015 8.178487 6 7 8 9 10 6 N 0.000000 7 N 5.101285 0.000000 8 N 6.974964 2.262447 0.000000 9 N 7.636445 10.688967 12.666554 0.000000 10 C 3.249705 3.008352 4.536093 10.423173 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593831 2.448668 3.626175 10.459056 1.555469 13 C 4.698874 3.474834 4.471430 11.875598 1.542526 14 C 3.052690 5.432856 7.086015 10.151955 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544615 4.370891 4.767494 12.972988 2.584768 17 C 5.536454 3.757174 4.790465 12.280569 2.561106 18 C 1.385119 6.021698 7.786174 6.883047 4.476036 19 C 6.879758 5.300403 5.331533 14.276345 3.879307 20 C 6.873992 4.792095 5.348414 13.639892 3.858975 21 C 6.070576 2.209495 1.328061 12.275452 3.633183 22 C 2.321367 6.534392 8.006390 7.792701 4.860382 23 C 7.429729 5.449900 5.579598 14.555772 4.346155 24 C 2.464433 6.720867 8.614631 5.408941 5.583086 25 C 6.411228 1.326983 1.359063 11.710369 4.165201 26 C 3.758670 7.885086 9.662634 4.843258 6.870414 27 C 2.843775 6.536434 8.612735 4.844146 5.649497 28 C 4.896219 8.738904 10.580963 3.518758 7.971243 29 C 4.232024 7.538896 9.627673 3.519051 6.941972 30 C 5.092828 8.590084 10.571185 2.595956 8.009484 31 C 6.490290 9.717821 11.701863 1.164489 9.328333 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966671 2.749196 4.169571 9.484504 2.168089 34 H 4.085260 3.319464 3.931728 11.151879 2.198917 35 H 2.834816 5.341042 7.231891 9.378909 2.853410 36 H 4.090487 5.570071 7.054906 11.121930 2.787612 37 H 3.281538 6.433131 8.042043 10.193358 3.518978 38 H 3.805092 1.944404 4.082465 9.747815 1.947731 39 H 5.318909 3.593496 5.007875 11.589140 2.725854 40 H 7.606415 6.136429 5.890852 15.110440 4.740165 41 H 7.619188 5.363087 5.929089 14.056080 4.728893 42 H 6.425825 3.239006 2.155218 12.888943 4.038630 43 H 3.364625 7.402675 8.758684 7.761536 5.882693 44 H 7.113717 2.106051 2.154513 11.860310 5.001750 45 H 4.121715 8.288629 9.906720 5.643005 7.159426 46 H 2.464380 5.815524 7.977253 5.660483 4.876027 47 H 5.861615 9.677662 11.439554 3.502090 8.946732 48 H 4.859187 7.682136 9.833196 3.502692 7.268396 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831437 4.512417 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486895 5.952198 4.305138 2.232438 19 C 4.455766 4.424702 2.458295 4.854018 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474928 22 C 3.934213 4.642254 6.243877 4.770225 2.452324 23 C 5.093870 5.107564 2.803684 5.201160 6.559782 24 C 4.962639 5.601498 7.088125 5.364984 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185607 26 C 6.197883 6.732945 8.383792 6.648931 4.749554 27 C 5.245004 5.860690 7.107156 5.410861 4.137896 28 C 7.392022 7.861231 9.489613 7.728438 5.999387 29 C 6.610250 7.125582 8.378050 6.688212 5.526299 30 C 7.576646 8.040141 9.494504 7.752507 6.331613 31 C 8.953595 9.362279 10.795227 9.062172 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217781 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809302 3.776283 39 H 3.790898 3.890271 2.135157 3.683869 4.987550 40 H 5.161908 5.107971 3.433495 5.623900 6.488114 41 H 5.656269 5.730258 3.432539 5.424006 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662634 43 H 4.967916 5.527923 7.248502 5.805891 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021580 45 H 6.385555 6.903500 8.649499 6.957747 4.881147 46 H 4.593813 5.273516 6.268012 4.647710 3.731522 47 H 8.330712 8.757278 10.470530 8.704472 6.895202 48 H 7.070853 7.558905 8.626736 7.013517 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680701 6.871006 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762592 1.394954 8.206804 2.430562 0.000000 21 C 3.831797 4.349239 6.861150 4.598268 5.043219 22 C 6.704185 7.352443 1.374919 8.056453 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955760 7.851857 1.474287 9.310645 9.222796 25 C 4.977847 4.408671 7.281854 5.662628 5.154035 26 C 9.169208 9.211062 2.517354 10.538342 10.579053 27 C 8.161390 7.638308 2.491395 9.467592 9.012794 28 C 10.367282 10.208171 3.789832 11.729521 11.589779 29 C 9.483901 8.808345 3.773553 10.773673 10.173383 30 C 10.516303 10.035225 4.287114 11.844346 11.413242 31 C 11.863625 11.254687 5.718565 13.177649 12.623592 32 H 2.750826 3.875433 4.322200 3.984550 4.844170 33 H 4.150742 4.513163 3.658228 5.485831 5.770679 34 H 2.899363 4.129816 4.834598 4.175188 5.123725 35 H 4.566085 3.870116 4.130722 5.587196 5.018636 36 H 3.364530 3.039547 5.372606 4.150369 3.879086 37 H 4.545205 4.663271 4.312777 5.510254 5.607773 38 H 4.046134 2.921406 4.972801 5.106175 4.246359 39 H 3.357189 1.083065 6.672749 3.874096 2.149172 40 H 2.155460 3.874008 8.687706 1.082999 3.416575 41 H 3.846327 2.168147 8.978513 3.405824 1.083819 42 H 3.757070 4.831611 7.138389 4.449291 5.403005 43 H 7.626120 8.394137 2.219608 8.966697 9.645445 44 H 5.868162 4.968287 7.983484 6.453226 5.624268 45 H 9.290641 9.600267 2.749768 10.661858 10.942299 46 H 7.405200 6.684963 2.681093 8.666556 8.047452 47 H 11.295351 11.235387 4.663590 12.666280 12.615811 48 H 9.823181 8.890522 4.640219 11.058975 10.223078 21 22 23 24 25 21 C 0.000000 22 C 6.943274 0.000000 23 C 5.129683 8.899950 0.000000 24 C 7.838010 2.544384 9.852489 0.000000 25 C 2.099180 7.726630 5.714473 7.954210 0.000000 26 C 8.876133 3.033920 11.155530 1.407321 9.063366 27 C 8.000282 3.787477 9.818079 1.406715 7.760690 28 C 9.906657 4.420349 12.263340 2.432154 9.877718 29 C 9.127185 4.971491 11.055101 2.432734 8.692447 30 C 10.027252 5.233429 12.225314 2.812986 9.714647 31 C 11.248489 6.641163 13.498371 4.244452 10.783600 32 H 4.989889 4.226942 4.861116 5.705576 6.084144 33 H 3.204544 3.880087 6.150117 4.678311 3.884411 34 H 2.655032 4.679131 5.114106 6.091199 4.152810 35 H 6.455541 4.891354 5.748531 4.940848 6.582661 36 H 6.208013 5.794529 4.341527 6.430584 6.653008 37 H 7.054594 4.629048 5.957301 5.383812 7.647054 38 H 3.702295 5.725621 5.152571 5.655938 3.169702 39 H 4.720241 7.343987 3.376347 7.484869 4.334145 40 H 5.112841 8.550704 2.165300 10.020197 6.412492 41 H 5.821096 9.491520 2.147115 9.899186 5.615940 42 H 1.080713 7.014692 5.213794 8.231829 3.158037 43 H 7.690948 1.079840 9.873144 2.951873 8.542336 44 H 3.144050 8.542342 6.316775 8.513391 1.081193 45 H 9.029503 2.735684 11.396974 2.167909 9.443861 46 H 7.406677 4.055216 8.918759 2.150463 7.062937 47 H 10.753480 5.077855 13.250812 3.414150 10.784118 48 H 9.450901 5.912807 11.208751 3.414996 8.789735 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831092 6.161128 8.101632 7.543378 8.420598 33 H 5.753395 4.995525 6.856374 6.231875 7.069846 34 H 7.117306 6.552331 8.335877 7.857624 8.670655 35 H 6.285422 4.731445 7.230510 5.922947 7.081694 36 H 7.730887 6.403211 8.795752 7.649551 8.767175 37 H 6.553101 5.577982 7.656452 6.836770 7.786994 38 H 6.978623 5.312420 7.832373 6.385468 7.580134 39 H 8.873599 7.092225 9.763117 8.169781 9.456227 40 H 11.188911 10.285983 12.429047 11.619606 12.634080 41 H 11.281002 9.559274 12.219610 10.642886 11.935721 42 H 9.202542 8.554608 10.313684 9.738077 10.564733 43 H 2.923184 4.331268 4.262512 5.333440 5.311709 44 H 9.619411 8.170118 10.320408 8.978514 10.031467 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387984 3.254228 0.000000 34 H 10.031699 2.624921 1.777967 0.000000 35 H 8.326679 3.063760 4.292386 4.775775 0.000000 36 H 10.050896 2.499894 4.736985 4.549433 1.775352 37 H 9.100972 2.477841 4.869307 4.902259 1.773629 38 H 8.746631 4.050811 2.622612 3.475646 3.514377 39 H 10.606822 4.337680 4.556467 4.591449 3.577254 40 H 13.994223 4.506889 6.160144 4.655519 6.453019 41 H 13.083704 5.824211 6.625323 6.122686 5.582494 42 H 11.832427 4.954356 3.585759 2.555315 6.887786 43 H 6.648928 5.159687 4.729043 5.469903 5.943497 44 H 11.001871 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864602 5.939509 7.127785 6.753337 46 H 4.603601 5.596119 4.529989 6.059581 3.866696 47 H 2.682143 8.978487 7.733280 9.167123 8.252049 48 H 2.681941 8.070454 6.730920 8.384434 6.132983 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842553 0.000000 39 H 3.204608 4.743213 2.432627 0.000000 40 H 4.947197 6.149318 6.084136 4.957008 0.000000 41 H 4.552931 6.318387 4.793207 2.499107 4.304669 42 H 6.468367 7.230108 4.530957 5.380167 4.748016 43 H 6.824801 5.582206 6.726561 8.406937 9.393010 44 H 7.344170 8.397198 3.696318 4.729462 7.238349 45 H 8.043059 6.771845 7.496811 9.374317 11.223509 46 H 5.570234 4.957031 4.419946 6.082475 9.537630 47 H 9.782643 8.574232 8.855729 10.817175 13.327623 48 H 7.892512 7.243455 6.476762 8.145927 11.963052 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.691000 0.000000 44 H 5.901106 4.174042 9.359510 0.000000 45 H 11.715512 9.233877 2.257732 10.081994 0.000000 46 H 8.546764 8.023596 4.805729 7.449059 4.302888 47 H 13.267674 11.113362 4.708618 11.232706 2.452932 48 H 10.588949 10.150330 6.355238 8.957923 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2514988739 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2777. Iteration 1 A*A^-1 deviation from orthogonality is 4.17D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 445. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2583 201. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 3 cycles NFock= 3 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 0.000000691 -0.000003304 -0.000002353 2 9 0.000000436 -0.000002848 -0.000000794 3 9 -0.000000074 0.000000820 -0.000000192 4 8 -0.000000265 0.000001537 0.000000636 5 7 -0.000000197 -0.000001291 0.000003229 6 7 0.000000170 -0.000000113 -0.000001499 7 7 -0.000000498 0.000000262 0.000004084 8 7 -0.000000453 -0.000001506 0.000005758 9 7 -0.000000470 0.000003436 0.000000018 10 6 -0.000000008 -0.000000060 0.000000103 11 6 0.000000257 -0.000000483 -0.000001814 12 6 0.000000038 -0.000001574 0.000001439 13 6 -0.000000039 0.000000164 0.000000003 14 6 0.000000211 0.000001095 -0.000003111 15 6 0.000000364 -0.000001097 -0.000001810 16 6 0.000000200 -0.000001224 -0.000000416 17 6 -0.000000270 0.000001802 0.000000383 18 6 0.000000282 -0.000001028 -0.000001619 19 6 0.000000196 -0.000001045 -0.000000504 20 6 -0.000000285 0.000002051 0.000000312 21 6 -0.000000178 -0.000002278 0.000004197 22 6 0.000000584 -0.000002790 -0.000002084 23 6 -0.000000071 0.000000610 -0.000000122 24 6 0.000000148 -0.000000095 -0.000001290 25 6 -0.000000624 0.000000063 0.000005576 26 6 0.000000293 -0.000000928 -0.000001487 27 6 -0.000000141 0.000001690 -0.000000758 28 6 0.000000127 -0.000000042 -0.000001113 29 6 -0.000000320 0.000002601 -0.000000435 30 6 -0.000000170 0.000001749 -0.000000607 31 6 -0.000000201 0.000002724 -0.000000323 32 1 0.000000458 -0.000001605 -0.000002287 33 1 0.000000033 -0.000001624 0.000001541 34 1 0.000000252 -0.000002847 0.000000987 35 1 0.000000020 0.000002220 -0.000002681 36 1 0.000000167 0.000001506 -0.000003165 37 1 0.000000407 0.000000719 -0.000004443 38 1 -0.000000414 0.000001603 0.000001926 39 1 -0.000000440 0.000002913 0.000000695 40 1 0.000000365 -0.000002165 -0.000000837 41 1 -0.000000487 0.000003327 0.000000581 42 1 0.000000029 -0.000003574 0.000003796 43 1 0.000000726 -0.000003773 -0.000002291 44 1 -0.000000874 0.000001060 0.000006607 45 1 0.000000512 -0.000002296 -0.000001920 46 1 -0.000000227 0.000002344 -0.000000587 47 1 0.000000238 -0.000000687 -0.000001332 48 1 -0.000000497 0.000003983 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006607 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000080 RMS 0.000000010 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 Trust test= 0.00D+00 RLast= 6.66D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00051 0.00240 0.00295 0.00331 0.00518 Eigenvalues --- 0.00704 0.00964 0.01394 0.01414 0.01473 Eigenvalues --- 0.01740 0.01760 0.01896 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02130 Eigenvalues --- 0.02131 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02269 0.02403 Eigenvalues --- 0.02445 0.02591 0.02925 0.03767 0.04449 Eigenvalues --- 0.04786 0.04910 0.05334 0.05505 0.05608 Eigenvalues --- 0.05622 0.05804 0.05863 0.06481 0.07111 Eigenvalues --- 0.07967 0.08288 0.08371 0.09401 0.12636 Eigenvalues --- 0.13977 0.15010 0.15581 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16026 Eigenvalues --- 0.16043 0.16071 0.16124 0.16348 0.17045 Eigenvalues --- 0.17853 0.18872 0.19562 0.20010 0.21978 Eigenvalues --- 0.22427 0.22745 0.23016 0.23929 0.23989 Eigenvalues --- 0.24137 0.24364 0.24850 0.24967 0.24995 Eigenvalues --- 0.25097 0.25589 0.25771 0.26150 0.26349 Eigenvalues --- 0.27652 0.28238 0.28705 0.28940 0.30519 Eigenvalues --- 0.31077 0.31793 0.33175 0.34287 0.34431 Eigenvalues --- 0.34543 0.34664 0.34710 0.34841 0.35136 Eigenvalues --- 0.35315 0.35435 0.35463 0.35538 0.35623 Eigenvalues --- 0.35664 0.35687 0.35719 0.35933 0.36121 Eigenvalues --- 0.36231 0.40729 0.41148 0.41393 0.41573 Eigenvalues --- 0.42066 0.42544 0.43936 0.44333 0.45197 Eigenvalues --- 0.45652 0.46231 0.46319 0.46945 0.47122 Eigenvalues --- 0.47189 0.48117 0.48816 0.49448 0.50567 Eigenvalues --- 0.51250 0.53074 0.53748 0.54974 0.59545 Eigenvalues --- 0.62343 0.63564 1.25570 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.14417634D-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= 5.11608204D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 -0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 -0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 -0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 -0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 0.00000 0.00000 0.00000 0.00000 2.65945 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 0.00000 0.00000 0.00000 0.00000 2.62405 R46 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 0.00000 0.00000 0.00000 0.00000 2.70508 A1 1.55793 0.00000 0.00000 -0.00000 -0.00000 1.55793 A2 1.87564 0.00000 0.00000 0.00000 0.00000 1.87564 A3 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A4 1.90665 -0.00000 0.00000 -0.00000 -0.00000 1.90665 A5 2.27512 0.00000 0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 -0.00000 0.00000 0.00000 0.00000 1.96261 A7 1.79287 0.00000 0.00000 0.00000 0.00000 1.79287 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 -0.00000 0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A15 1.94555 0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.97973 -0.00000 0.00000 -0.00000 -0.00000 1.97973 A17 1.85175 0.00000 0.00000 0.00000 0.00000 1.85175 A18 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A19 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A20 1.86906 0.00000 0.00000 0.00000 0.00000 1.86906 A21 1.95458 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.067019D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764127 -1.779951 2.571982 2 9 0 -3.577648 -1.138818 1.743278 3 9 0 -7.049570 -1.127793 -1.420192 4 8 0 -0.882455 0.273922 -1.280065 5 7 0 -2.121934 2.064587 0.711943 6 7 0 1.551454 -1.020814 0.240452 7 7 0 -1.799097 2.770808 -0.408022 8 7 0 -3.447306 3.818486 0.734100 9 7 0 8.667669 0.998191 -1.656490 10 6 0 -1.573597 -0.217639 -0.146268 11 6 0 -0.893231 -1.575708 0.259518 12 6 0 -1.442872 0.809688 1.014332 13 6 0 -3.058479 -0.466943 -0.481465 14 6 0 -0.817691 -2.546801 -0.933189 15 6 0 0.479781 -1.401766 0.870062 16 6 0 -3.987514 -0.910659 0.465087 17 6 0 -3.547715 -0.259652 -1.777327 18 6 0 2.665923 -0.992447 1.062468 19 6 0 -5.327038 -1.140316 0.184435 20 6 0 -4.884690 -0.476024 -2.111360 21 6 0 -3.104834 2.705818 1.373184 22 6 0 2.426154 -1.373422 2.361611 23 6 0 -5.752074 -0.912952 -1.118857 24 6 0 3.960955 -0.571666 0.497352 25 6 0 -2.625162 3.807582 -0.348033 26 6 0 5.140713 -0.578170 1.264608 27 6 0 4.032406 -0.149780 -0.842705 28 6 0 6.350634 -0.176067 0.717141 29 6 0 5.237598 0.254292 -1.401640 30 6 0 6.408260 0.244509 -0.624009 31 6 0 7.654132 0.659978 -1.193468 32 1 0 -1.532853 -2.017390 1.027966 33 1 0 -0.384379 1.023906 1.174693 34 1 0 -1.873931 0.421700 1.936106 35 1 0 -0.168617 -2.145194 -1.712317 36 1 0 -1.810702 -2.718060 -1.355589 37 1 0 -0.414630 -3.508500 -0.604782 38 1 0 -1.072459 1.231320 -1.347532 39 1 0 -2.850939 0.073447 -2.536654 40 1 0 -6.007282 -1.482463 0.954559 41 1 0 -5.250660 -0.312052 -3.118258 42 1 0 -3.526623 2.336854 2.297251 43 1 0 3.115649 -1.435955 3.190309 44 1 0 -2.626686 4.576444 -1.108182 45 1 0 5.120304 -0.902669 2.299067 46 1 0 3.127614 -0.142486 -1.438065 47 1 0 7.252169 -0.186655 1.319604 48 1 0 5.278724 0.578093 -2.435860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466409 0.000000 3 F 8.798672 4.697011 0.000000 4 O 4.665608 4.289581 6.325958 0.000000 5 N 5.154568 3.666682 6.246510 2.951421 0.000000 6 N 2.575306 5.346035 8.760525 3.148369 4.820352 7 N 6.013314 4.803801 6.617480 2.799130 1.362825 8 N 7.242685 5.060661 6.487138 4.816561 2.198468 9 N 9.384243 12.886932 15.862133 9.584943 11.097848 10 C 3.910839 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742106 2.980823 6.412160 2.421853 1.458539 13 C 5.065555 2.381268 4.152919 2.433459 2.951269 14 C 3.921279 4.094295 6.409920 2.842709 5.066795 15 C 1.766468 4.158650 7.874734 3.047403 4.336995 16 C 5.269987 1.361550 3.602446 3.753688 3.520428 17 C 6.310292 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282284 10.028595 4.436456 5.691389 19 C 6.573569 2.343152 2.354167 4.888676 4.563153 20 C 7.452722 4.123820 2.364153 4.155882 4.696655 21 C 6.043848 3.891240 6.169317 4.229990 1.347036 22 C 1.723907 6.040117 10.205475 5.188684 5.935185 23 C 7.538890 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661888 11.190081 5.228084 6.633056 25 C 7.157814 5.454144 6.714376 4.048761 2.101147 26 C 4.723135 8.749472 12.494528 6.593935 7.748267 27 C 4.999919 8.098050 11.140026 4.952440 6.722816 28 C 6.100979 10.027494 13.602921 7.517241 8.763845 29 C 6.319791 9.462548 12.364667 6.121292 7.868108 30 C 6.794779 10.355481 13.551026 7.320232 8.823926 31 C 8.222167 11.747894 14.813722 8.545751 10.058578 32 H 2.777856 2.337680 6.100740 3.316645 4.136355 33 H 3.336630 3.898413 7.469137 2.614649 2.077559 34 H 3.494418 2.318415 6.360260 3.368771 2.063773 35 H 4.399845 4.957361 6.961893 2.559010 5.235910 36 H 4.789114 3.901164 5.475295 3.133577 5.219700 37 H 3.803838 4.597115 7.096132 3.870606 5.975614 38 H 5.272893 4.631051 6.426239 0.978399 2.457066 39 H 6.527017 4.507274 4.507546 2.343957 3.879365 40 H 6.968253 2.577459 2.617556 5.860229 5.266531 41 H 8.408997 5.207403 2.604791 4.775304 5.487056 42 H 5.952655 3.519912 6.183390 4.903519 2.135528 43 H 2.455670 6.854372 11.166171 6.236406 6.769666 44 H 8.089808 6.457505 7.224789 4.645813 3.142778 45 H 4.452008 8.718889 12.727506 7.087149 7.985837 46 H 4.934353 7.488268 10.224785 4.034726 6.086992 47 H 6.797185 10.879845 14.592188 8.552340 9.659770 48 H 7.142859 9.942248 12.487131 6.276026 8.178513 6 7 8 9 10 6 N 0.000000 7 N 5.101285 0.000000 8 N 6.974964 2.262447 0.000000 9 N 7.636445 10.688968 12.666555 0.000000 10 C 3.249705 3.008351 4.536093 10.423173 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593831 2.448668 3.626175 10.459057 1.555469 13 C 4.698874 3.474834 4.471431 11.875599 1.542526 14 C 3.052690 5.432855 7.086015 10.151955 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544615 4.370891 4.767495 12.972989 2.584768 17 C 5.536454 3.757173 4.790466 12.280569 2.561106 18 C 1.385119 6.021696 7.786172 6.883047 4.476036 19 C 6.879758 5.300403 5.331534 14.276346 3.879307 20 C 6.873992 4.792094 5.348414 13.639893 3.858975 21 C 6.070575 2.209495 1.328061 12.275453 3.633184 22 C 2.321367 6.534390 8.006387 7.792702 4.860380 23 C 7.429729 5.449899 5.579598 14.555773 4.346155 24 C 2.464433 6.720866 8.614628 5.408941 5.583086 25 C 6.411228 1.326983 1.359063 11.710370 4.165201 26 C 3.758671 7.885068 9.662613 4.843258 6.870408 27 C 2.843775 6.536452 8.612754 4.844146 5.649504 28 C 4.896220 8.738889 10.580944 3.518758 7.971239 29 C 4.232023 7.538913 9.627690 3.519051 6.941978 30 C 5.092828 8.590084 10.571185 2.595956 8.009485 31 C 6.490290 9.717822 11.701864 1.164489 9.328334 32 H 3.335609 5.005975 6.148898 10.970446 2.149323 33 H 2.966671 2.749196 4.169571 9.484505 2.168089 34 H 4.085260 3.319464 3.931728 11.151879 2.198917 35 H 2.834816 5.341042 7.231891 9.378909 2.853410 36 H 4.090487 5.570071 7.054907 11.121930 2.787612 37 H 3.281538 6.433131 8.042044 10.193357 3.518978 38 H 3.805092 1.944404 4.082465 9.747816 1.947731 39 H 5.318909 3.593495 5.007875 11.589140 2.725854 40 H 7.606415 6.136429 5.890852 15.110441 4.740165 41 H 7.619189 5.363086 5.929089 14.056080 4.728893 42 H 6.425825 3.239006 2.155218 12.888943 4.038630 43 H 3.364625 7.402673 8.758681 7.761537 5.882692 44 H 7.113717 2.106051 2.154513 11.860312 5.001750 45 H 4.121716 8.288599 9.906683 5.643005 7.159416 46 H 2.464378 5.815561 7.977291 5.660483 4.876040 47 H 5.861616 9.677638 11.439525 3.502090 8.946724 48 H 4.859187 7.682166 9.833229 3.502692 7.268405 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831437 4.512417 17 C 3.595418 3.656120 1.400564 3.660144 4.953162 18 C 3.694928 4.486893 5.952198 4.305139 2.232438 19 C 4.455766 4.424703 2.458295 4.854018 5.852998 20 C 4.770966 4.823808 2.447792 4.713458 6.206724 21 C 4.945999 2.546801 3.675363 6.175790 5.474928 22 C 3.934213 4.642251 6.243876 4.770226 2.452324 23 C 5.093871 5.107564 2.803684 5.201160 6.559782 24 C 4.962639 5.601496 7.088124 5.364985 3.598132 25 C 5.687576 3.498744 4.298504 6.632310 6.185606 26 C 6.197883 6.732932 8.383787 6.648939 4.749554 27 C 5.245003 5.860703 7.107161 5.410853 4.137896 28 C 7.392022 7.861220 9.489609 7.728445 5.999387 29 C 6.610250 7.125593 8.378054 6.688205 5.526299 30 C 7.576646 8.040141 9.494505 7.752507 6.331614 31 C 8.953595 9.362280 10.795227 9.062172 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592962 34 H 2.786101 1.089042 2.835047 4.261513 3.162504 35 H 2.176583 4.217781 3.561296 1.090700 2.764378 36 H 2.180663 4.265775 2.718192 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809302 3.776283 39 H 3.790898 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433495 5.623901 6.488115 41 H 5.656270 5.730258 3.432539 5.424006 7.066266 42 H 5.137631 2.884464 3.975136 6.451677 5.662634 43 H 4.967916 5.527921 7.248501 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385557 6.903477 8.649492 6.957760 4.881149 46 H 4.593811 5.273541 6.268022 4.647694 3.731522 47 H 8.330713 8.757261 10.470524 8.704482 6.895203 48 H 7.070852 7.558923 8.626744 7.013505 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680701 6.871006 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831798 4.349239 6.861147 4.598268 5.043219 22 C 6.704184 7.352442 1.374919 8.056452 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955760 7.851856 1.474287 9.310645 9.222796 25 C 4.977848 4.408671 7.281852 5.662628 5.154035 26 C 9.169204 9.211059 2.517354 10.538339 10.579050 27 C 8.161395 7.638313 2.491395 9.467596 9.012798 28 C 10.367278 10.208167 3.789832 11.729518 11.589776 29 C 9.483906 8.808349 3.773553 10.773677 10.173386 30 C 10.516304 10.035226 4.287114 11.844346 11.413242 31 C 11.863626 11.254687 5.718565 13.177650 12.623593 32 H 2.750826 3.875433 4.322200 3.984551 4.844171 33 H 4.150742 4.513162 3.658226 5.485831 5.770678 34 H 2.899364 4.129816 4.834596 4.175188 5.123725 35 H 4.566086 3.870117 4.130723 5.587196 5.018637 36 H 3.364531 3.039548 5.372607 4.150370 3.879087 37 H 4.545206 4.663272 4.312778 5.510255 5.607774 38 H 4.046134 2.921406 4.972800 5.106175 4.246358 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687706 1.082999 3.416575 41 H 3.846327 2.168147 8.978513 3.405824 1.083819 42 H 3.757071 4.831612 7.138386 4.449292 5.403006 43 H 7.626119 8.394136 2.219608 8.966697 9.645444 44 H 5.868163 4.968287 7.983482 6.453225 5.624267 45 H 9.290634 9.600261 2.749768 10.661853 10.942294 46 H 7.405209 6.684971 2.681093 8.666563 8.047459 47 H 11.295346 11.235382 4.663590 12.666275 12.615807 48 H 9.823188 8.890529 4.640219 11.058981 10.223084 21 22 23 24 25 21 C 0.000000 22 C 6.943271 0.000000 23 C 5.129683 8.899949 0.000000 24 C 7.838007 2.544384 9.852489 0.000000 25 C 2.099180 7.726627 5.714473 7.954208 0.000000 26 C 8.876114 3.033920 11.155527 1.407321 9.063346 27 C 8.000299 3.787478 9.818082 1.406715 7.760710 28 C 9.906641 4.420349 12.263337 2.432154 9.877701 29 C 9.127201 4.971491 11.055104 2.432734 8.692465 30 C 10.027251 5.233430 12.225314 2.812986 9.714646 31 C 11.248489 6.641164 13.498372 4.244452 10.783601 32 H 4.989890 4.226942 4.861117 5.705576 6.084144 33 H 3.204544 3.880084 6.150117 4.678309 3.884411 34 H 2.655032 4.679129 5.114107 6.091197 4.152810 35 H 6.455541 4.891356 5.748531 4.940849 6.582661 36 H 6.208014 5.794530 4.341528 6.430585 6.653008 37 H 7.054594 4.629050 5.957302 5.383813 7.647054 38 H 3.702295 5.725619 5.152571 5.655937 3.169702 39 H 4.720242 7.343987 3.376347 7.484869 4.334144 40 H 5.112842 8.550703 2.165300 10.020197 6.412492 41 H 5.821096 9.491520 2.147115 9.899186 5.615939 42 H 1.080713 7.014688 5.213795 8.231826 3.158037 43 H 7.690945 1.079840 9.873143 2.951873 8.542333 44 H 3.144050 8.542339 6.316775 8.513389 1.081193 45 H 9.029470 2.735683 11.396969 2.167909 9.443826 46 H 7.406711 4.055217 8.918765 2.150463 7.062977 47 H 10.753454 5.077855 13.250808 3.414150 10.784090 48 H 9.450929 5.912808 11.208756 3.414996 8.789768 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831093 6.161127 8.101633 7.543377 8.420598 33 H 5.753379 4.995540 6.856362 6.231888 7.069846 34 H 7.117294 6.552342 8.335867 7.857634 8.670655 35 H 6.285430 4.731437 7.230516 5.922940 7.081694 36 H 7.730894 6.403204 8.795758 7.649545 8.767175 37 H 6.553113 5.577969 7.656462 6.836759 7.786994 38 H 6.978613 5.312432 7.832365 6.385479 7.580134 39 H 8.873595 7.092230 9.763114 8.169785 9.456227 40 H 11.188908 10.285987 12.429044 11.619609 12.634080 41 H 11.281000 9.559277 12.219608 10.642889 11.935722 42 H 9.202523 8.554624 10.313668 9.738092 10.564732 43 H 2.923184 4.331269 4.262512 5.333441 5.311710 44 H 9.619390 8.170139 10.320390 8.978534 10.031467 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387985 3.254228 0.000000 34 H 10.031699 2.624922 1.777967 0.000000 35 H 8.326679 3.063760 4.292385 4.775776 0.000000 36 H 10.050896 2.499894 4.736985 4.549434 1.775352 37 H 9.100972 2.477841 4.869307 4.902259 1.773629 38 H 8.746632 4.050811 2.622612 3.475646 3.514377 39 H 10.606822 4.337680 4.556466 4.591449 3.577254 40 H 13.994224 4.506889 6.160144 4.655520 6.453019 41 H 13.083704 5.824211 6.625322 6.122686 5.582494 42 H 11.832427 4.954357 3.585759 2.555315 6.887786 43 H 6.648930 5.159687 4.729040 5.469901 5.943498 44 H 11.001872 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864605 5.939482 7.127764 6.753351 46 H 4.603601 5.596117 4.530018 6.059602 3.866677 47 H 2.682143 8.978488 7.733261 9.167107 8.252059 48 H 2.681941 8.070452 6.730942 8.384450 6.132970 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842552 0.000000 39 H 3.204609 4.743214 2.432626 0.000000 40 H 4.947198 6.149319 6.084136 4.957008 0.000000 41 H 4.552932 6.318388 4.793206 2.499107 4.304669 42 H 6.468368 7.230108 4.530957 5.380167 4.748018 43 H 6.824802 5.582207 6.726560 8.406936 9.393009 44 H 7.344170 8.397198 3.696318 4.729462 7.238348 45 H 8.043071 6.771868 7.496794 9.374311 11.223504 46 H 5.570220 4.957006 4.419972 6.082484 9.537636 47 H 9.782653 8.574248 8.855716 10.817170 13.327618 48 H 7.892501 7.243437 6.476781 8.145934 11.963058 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.690996 0.000000 44 H 5.901105 4.174042 9.359507 0.000000 45 H 11.715508 9.233844 2.257730 10.081958 0.000000 46 H 8.546770 8.023627 4.805731 7.449100 4.302888 47 H 13.267670 11.113336 4.708618 11.232676 2.452931 48 H 10.588954 10.150355 6.355239 8.957959 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620773 0.0589373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2514868702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2176 1038. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 1637 723. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 3 cycles NFock= 3 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 0.000000687 -0.000003324 -0.000002368 2 9 0.000000455 -0.000002850 -0.000000773 3 9 -0.000000093 0.000000814 -0.000000197 4 8 -0.000000253 0.000001551 0.000000616 5 7 -0.000000212 -0.000001296 0.000003186 6 7 0.000000143 -0.000000122 -0.000001494 7 7 -0.000000456 0.000000246 0.000004106 8 7 -0.000000448 -0.000001478 0.000005714 9 7 -0.000000421 0.000003453 -0.000000001 10 6 0.000000001 -0.000000046 0.000000114 11 6 0.000000251 -0.000000494 -0.000001817 12 6 0.000000028 -0.000001541 0.000001421 13 6 -0.000000041 0.000000161 0.000000006 14 6 0.000000209 0.000001078 -0.000003123 15 6 0.000000389 -0.000001046 -0.000001798 16 6 0.000000172 -0.000001217 -0.000000456 17 6 -0.000000267 0.000001805 0.000000388 18 6 0.000000208 -0.000001073 -0.000001619 19 6 0.000000210 -0.000001044 -0.000000492 20 6 -0.000000311 0.000002042 0.000000316 21 6 -0.000000146 -0.000002296 0.000004204 22 6 0.000000590 -0.000002764 -0.000002034 23 6 -0.000000026 0.000000617 -0.000000125 24 6 0.000000161 -0.000000098 -0.000001275 25 6 -0.000000678 0.000000052 0.000005622 26 6 0.000000439 -0.000000909 -0.000001471 27 6 -0.000000112 0.000001734 -0.000000872 28 6 0.000000143 0.000000007 -0.000001309 29 6 -0.000000137 0.000002620 -0.000000332 30 6 -0.000000130 0.000001750 -0.000000602 31 6 -0.000000485 0.000002632 -0.000000205 32 1 0.000000459 -0.000001607 -0.000002285 33 1 0.000000027 -0.000001630 0.000001543 34 1 0.000000247 -0.000002856 0.000000990 35 1 0.000000019 0.000002224 -0.000002676 36 1 0.000000167 0.000001506 -0.000003164 37 1 0.000000403 0.000000720 -0.000004440 38 1 -0.000000416 0.000001600 0.000001929 39 1 -0.000000439 0.000002910 0.000000701 40 1 0.000000366 -0.000002166 -0.000000840 41 1 -0.000000487 0.000003326 0.000000582 42 1 0.000000013 -0.000003574 0.000003809 43 1 0.000000749 -0.000003767 -0.000002298 44 1 -0.000000868 0.000001053 0.000006607 45 1 0.000000473 -0.000002325 -0.000001903 46 1 -0.000000254 0.000002349 -0.000000577 47 1 0.000000197 -0.000000707 -0.000001339 48 1 -0.000000525 0.000003980 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006607 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000025 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 Trust test= 0.00D+00 RLast= 5.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00054 0.00239 0.00302 0.00330 0.00520 Eigenvalues --- 0.00705 0.00964 0.01392 0.01423 0.01476 Eigenvalues --- 0.01741 0.01759 0.01900 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02130 Eigenvalues --- 0.02132 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02270 0.02404 Eigenvalues --- 0.02445 0.02589 0.02930 0.03768 0.04414 Eigenvalues --- 0.04785 0.04904 0.05328 0.05505 0.05600 Eigenvalues --- 0.05622 0.05802 0.05870 0.06487 0.07111 Eigenvalues --- 0.07942 0.08295 0.08375 0.09400 0.12627 Eigenvalues --- 0.13986 0.15003 0.15576 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16026 Eigenvalues --- 0.16048 0.16071 0.16128 0.16350 0.17056 Eigenvalues --- 0.17856 0.18885 0.19505 0.20011 0.21981 Eigenvalues --- 0.22432 0.22762 0.23010 0.23934 0.23983 Eigenvalues --- 0.24143 0.24369 0.24849 0.24962 0.24995 Eigenvalues --- 0.25094 0.25595 0.25773 0.26146 0.26360 Eigenvalues --- 0.27649 0.28250 0.28694 0.28955 0.30467 Eigenvalues --- 0.31061 0.31797 0.33125 0.34293 0.34430 Eigenvalues --- 0.34542 0.34660 0.34710 0.34836 0.35147 Eigenvalues --- 0.35343 0.35435 0.35461 0.35538 0.35621 Eigenvalues --- 0.35663 0.35684 0.35721 0.35937 0.36123 Eigenvalues --- 0.36229 0.40697 0.41088 0.41429 0.41682 Eigenvalues --- 0.42088 0.42545 0.43936 0.44285 0.45188 Eigenvalues --- 0.45649 0.46229 0.46306 0.46952 0.47117 Eigenvalues --- 0.47192 0.48143 0.48790 0.49471 0.50521 Eigenvalues --- 0.51251 0.53036 0.53726 0.54993 0.59493 Eigenvalues --- 0.62312 0.63536 1.25559 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-8.56333550D-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= 5.40463090D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 -0.00000 0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 0.00000 0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 -0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 0.00000 0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62405 -0.00000 0.00000 0.00000 0.00000 2.62405 R46 2.04681 0.00000 0.00000 0.00000 0.00000 2.04681 R47 2.65833 -0.00000 0.00000 -0.00000 -0.00000 2.65833 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70508 -0.00000 0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 0.00000 0.00000 -0.00000 -0.00000 1.55793 A2 1.87564 0.00000 0.00000 0.00000 0.00000 1.87564 A3 2.10127 -0.00000 0.00000 -0.00000 -0.00000 2.10127 A4 1.90665 -0.00000 0.00000 -0.00000 -0.00000 1.90665 A5 2.27512 0.00000 0.00000 0.00000 0.00000 2.27512 A6 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A7 1.79287 -0.00000 0.00000 0.00000 0.00000 1.79287 A8 1.79306 -0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91033 -0.00000 0.00000 -0.00000 -0.00000 1.91033 A14 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A15 1.94555 -0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.97973 0.00000 0.00000 0.00000 0.00000 1.97973 A17 1.85175 0.00000 0.00000 0.00000 0.00000 1.85175 A18 1.91836 -0.00000 0.00000 -0.00000 -0.00000 1.91836 A19 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A20 1.86906 -0.00000 0.00000 0.00000 0.00000 1.86906 A21 1.95458 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2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13340 -0.00000 0.00000 -0.00000 -0.00000 2.13340 A43 2.05949 -0.00000 0.00000 -0.00000 -0.00000 2.05949 A44 2.09027 0.00000 0.00000 0.00000 0.00000 2.09027 A45 1.99848 0.00000 0.00000 0.00000 0.00000 1.99848 A46 2.07731 0.00000 0.00000 -0.00000 -0.00000 2.07731 A47 2.20739 -0.00000 0.00000 -0.00000 -0.00000 2.20739 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12529 -0.00000 0.00000 0.00000 0.00000 2.12529 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A53 2.09519 0.00000 0.00000 -0.00000 -0.00000 2.09519 A54 1.92919 0.00000 0.00000 0.00000 0.00000 1.92919 A55 2.14361 0.00000 0.00000 0.00000 0.00000 2.14361 A56 2.21037 -0.00000 0.00000 -0.00000 -0.00000 2.21037 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10399 0.00000 0.00000 0.00000 0.00000 2.10400 A59 2.25213 -0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06867 -0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08420 -0.00000 0.00000 -0.00000 -0.00000 2.08420 A62 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A63 2.12478 -0.00000 0.00000 -0.00000 -0.00000 2.12478 A64 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A65 2.06936 -0.00000 0.00000 0.00000 0.00000 2.06936 A66 2.00297 0.00000 0.00000 -0.00000 -0.00000 2.00297 A67 2.12315 -0.00000 0.00000 0.00000 0.00000 2.12315 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A71 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A72 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A73 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A74 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A75 2.09269 0.00000 0.00000 -0.00000 -0.00000 2.09269 A76 2.09777 -0.00000 0.00000 0.00000 0.00000 2.09777 A77 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A78 2.09232 0.00000 0.00000 0.00000 0.00000 2.09232 A79 2.09862 -0.00000 0.00000 0.00000 0.00000 2.09862 A80 2.09225 0.00000 0.00000 -0.00000 -0.00000 2.09225 A81 2.08917 0.00000 0.00000 0.00000 0.00000 2.08917 A82 2.09636 -0.00000 0.00000 -0.00000 -0.00000 2.09636 A83 2.09766 -0.00000 0.00000 -0.00000 -0.00000 2.09766 A84 3.14144 -0.00000 0.00000 0.00000 0.00000 3.14145 A85 3.14129 0.00000 0.00000 -0.00000 -0.00000 3.14129 D1 0.00671 -0.00000 0.00000 -0.00000 -0.00000 0.00671 D2 3.11229 -0.00000 0.00000 -0.00000 -0.00000 3.11229 D3 -0.00335 0.00000 0.00000 -0.00000 -0.00000 -0.00335 D4 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13669 D5 -2.79917 -0.00000 0.00000 0.00000 0.00000 -2.79917 D6 -0.72163 0.00000 0.00000 0.00000 0.00000 -0.72163 D7 1.40265 0.00000 0.00000 0.00000 0.00000 1.40265 D8 3.12276 -0.00000 0.00000 -0.00000 -0.00000 3.12276 D9 -0.00222 -0.00000 0.00000 -0.00000 -0.00000 -0.00222 D10 -0.98761 -0.00000 0.00000 -0.00000 -0.00000 -0.98761 D11 1.10355 -0.00000 0.00000 -0.00000 -0.00000 1.10355 D12 -3.12407 0.00000 0.00000 -0.00000 -0.00000 -3.12407 D13 2.13339 -0.00000 0.00000 -0.00000 -0.00000 2.13339 D14 -2.05863 -0.00000 0.00000 -0.00000 -0.00000 -2.05864 D15 -0.00307 0.00000 0.00000 -0.00000 -0.00000 -0.00307 D16 -0.00256 0.00000 0.00000 0.00000 0.00000 -0.00256 D17 -3.13813 0.00000 0.00000 0.00000 0.00000 -3.13813 D18 -3.12534 0.00000 0.00000 0.00000 0.00000 -3.12534 D19 0.02228 -0.00000 0.00000 0.00000 0.00000 0.02228 D20 -0.00808 0.00000 0.00000 0.00000 0.00000 -0.00808 D21 -3.11145 0.00000 0.00000 0.00001 0.00001 -3.11144 D22 0.00552 -0.00000 0.00000 -0.00000 -0.00000 0.00552 D23 -3.13482 -0.00000 0.00000 0.00000 0.00000 -3.13482 D24 0.00639 0.00000 0.00000 0.00000 0.00000 0.00639 D25 -3.13957 0.00000 0.00000 0.00000 0.00000 -3.13957 D26 0.00601 -0.00000 0.00000 0.00000 0.00000 0.00601 D27 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 D28 -0.00790 -0.00000 0.00000 -0.00000 -0.00000 -0.00790 D29 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92747 0.00000 0.00000 -0.00000 -0.00000 -0.92747 D31 1.24905 -0.00000 0.00000 -0.00000 -0.00000 1.24905 D32 -2.98715 0.00000 0.00000 -0.00000 -0.00000 -2.98715 D33 -2.99514 -0.00000 0.00000 -0.00000 -0.00000 -2.99514 D34 -0.81861 -0.00000 0.00000 -0.00000 -0.00000 -0.81862 D35 1.22837 0.00000 0.00000 -0.00000 -0.00000 1.22837 D36 1.16681 0.00000 0.00000 -0.00000 -0.00000 1.16681 D37 -2.93985 -0.00000 0.00000 -0.00000 -0.00000 -2.93985 D38 -0.89286 0.00000 0.00000 -0.00000 -0.00000 -0.89286 D39 1.14747 -0.00000 0.00000 -0.00000 -0.00000 1.14747 D40 -0.93897 0.00000 0.00000 -0.00000 -0.00000 -0.93897 D41 -3.03915 -0.00000 0.00000 -0.00000 -0.00000 -3.03915 D42 -3.08880 0.00000 0.00000 0.00000 0.00000 -3.08880 D43 1.10795 0.00000 0.00000 0.00000 0.00000 1.10795 D44 -0.99224 0.00000 0.00000 0.00000 0.00000 -0.99224 D45 -0.97824 -0.00000 0.00000 -0.00000 -0.00000 -0.97824 D46 -3.06467 -0.00000 0.00000 -0.00000 -0.00000 -3.06468 D47 1.11833 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0.00001 0.00001 -2.13080 D66 0.96997 -0.00000 0.00000 0.00000 0.00000 0.96998 D67 -0.07561 0.00000 0.00000 0.00001 0.00001 -0.07561 D68 3.02517 -0.00000 0.00000 0.00000 0.00000 3.02517 D69 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D70 3.14106 0.00000 0.00000 0.00000 0.00000 3.14106 D71 3.13587 0.00000 0.00000 -0.00000 -0.00000 3.13587 D72 -0.00473 0.00000 0.00000 0.00000 0.00000 -0.00473 D73 -3.14141 -0.00000 0.00000 -0.00000 -0.00000 -3.14141 D74 0.00763 -0.00000 0.00000 -0.00000 -0.00000 0.00763 D75 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12986 0.00000 0.00000 0.00000 0.00000 -3.12986 D77 -3.13877 0.00000 0.00000 0.00000 0.00000 -3.13877 D78 0.00297 0.00000 0.00000 0.00000 0.00000 0.00297 D79 0.00185 0.00000 0.00000 0.00000 0.00000 0.00185 D80 -3.13960 -0.00000 0.00000 -0.00000 -0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13293 -0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00032 D86 -3.14021 0.00000 0.00000 0.00001 0.00001 -3.14019 D87 3.13991 0.00000 0.00000 -0.00000 -0.00000 3.13991 D88 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D89 -3.09180 0.00000 0.00000 0.00010 0.00010 -3.09169 D90 0.05033 0.00000 0.00000 0.00010 0.00010 0.05043 D91 0.05120 0.00000 0.00000 0.00011 0.00011 0.05131 D92 -3.08986 0.00000 0.00000 0.00011 0.00011 -3.08975 D93 -3.14134 -0.00000 0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 -0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 -0.00000 0.00000 -0.00000 -0.00000 3.13819 D101 -3.13918 -0.00000 0.00000 0.00001 0.00001 -3.13918 D102 0.00607 0.00000 0.00000 0.00001 0.00001 0.00608 D103 0.00189 -0.00000 0.00000 0.00001 0.00001 0.00189 D104 -3.13605 0.00000 0.00000 0.00001 0.00001 -3.13603 D105 3.13968 -0.00000 0.00000 -0.00000 -0.00000 3.13967 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D107 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00141 D108 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D109 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D110 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D111 3.13688 -0.00000 0.00000 -0.00001 -0.00001 3.13687 D112 -0.00292 -0.00000 0.00000 -0.00001 -0.00001 -0.00293 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D115 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D119 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D120 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D121 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000407 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-1.289006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764130 -1.779938 2.571998 2 9 0 -3.577649 -1.138797 1.743288 3 9 0 -7.049568 -1.127809 -1.420187 4 8 0 -0.882453 0.273907 -1.280069 5 7 0 -2.121933 2.064594 0.711920 6 7 0 1.551452 -1.020812 0.240463 7 7 0 -1.799091 2.770803 -0.408052 8 7 0 -3.447304 3.818493 0.734054 9 7 0 8.667660 0.998212 -1.656488 10 6 0 -1.573596 -0.217642 -0.146267 11 6 0 -0.893231 -1.575707 0.259534 12 6 0 -1.442872 0.809698 1.014323 13 6 0 -3.058478 -0.466949 -0.481463 14 6 0 -0.817692 -2.546813 -0.933162 15 6 0 0.479780 -1.401760 0.870076 16 6 0 -3.987514 -0.910653 0.465093 17 6 0 -3.547712 -0.259672 -1.777328 18 6 0 2.665923 -0.992445 1.062476 19 6 0 -5.327038 -1.140314 0.184443 20 6 0 -4.884687 -0.476049 -2.111359 21 6 0 -3.104834 2.705831 1.373151 22 6 0 2.426157 -1.373412 2.361622 23 6 0 -5.752072 -0.912965 -1.118852 24 6 0 3.960955 -0.571666 0.497357 25 6 0 -2.625157 3.807578 -0.348076 26 6 0 5.140735 -0.578283 1.264576 27 6 0 4.032380 -0.149664 -0.842666 28 6 0 6.350655 -0.176174 0.717109 29 6 0 5.237570 0.254414 -1.401600 30 6 0 6.408254 0.244519 -0.624005 31 6 0 7.654124 0.659994 -1.193465 32 1 0 -1.532855 -2.017381 1.027986 33 1 0 -0.384379 1.023916 1.174682 34 1 0 -1.873931 0.421719 1.936100 35 1 0 -0.168617 -2.145214 -1.712295 36 1 0 -1.810703 -2.718076 -1.355561 37 1 0 -0.414631 -3.508509 -0.604745 38 1 0 -1.072455 1.231304 -1.347545 39 1 0 -2.850935 0.073417 -2.536658 40 1 0 -6.007283 -1.482451 0.954570 41 1 0 -5.250656 -0.312089 -3.118260 42 1 0 -3.526627 2.336877 2.297219 43 1 0 3.115653 -1.435933 3.190320 44 1 0 -2.626678 4.576432 -1.108234 45 1 0 5.120346 -0.902885 2.299004 46 1 0 3.127570 -0.142285 -1.437998 47 1 0 7.252207 -0.186852 1.319542 48 1 0 5.278676 0.578306 -2.435793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466415 0.000000 3 F 8.798675 4.697011 0.000000 4 O 4.665611 4.289581 6.325958 0.000000 5 N 5.154578 3.666680 6.246511 2.951421 0.000000 6 N 2.575306 5.346034 8.760522 3.148366 4.820349 7 N 6.013322 4.803801 6.617484 2.799130 1.362825 8 N 7.242696 5.060659 6.487138 4.816559 2.198468 9 N 9.384242 12.886926 15.862126 9.584934 11.097830 10 C 3.910843 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742114 2.980821 6.412161 2.421853 1.458539 13 C 5.065559 2.381268 4.152919 2.433459 2.951269 14 C 3.921276 4.094296 6.409917 2.842709 5.066795 15 C 1.766468 4.158651 7.874734 3.047402 4.336995 16 C 5.269992 1.361551 3.602446 3.753688 3.520428 17 C 6.310295 3.628842 3.625493 2.763256 3.692075 18 C 2.552571 6.282286 10.028594 4.436455 5.691392 19 C 6.573573 2.343152 2.354167 4.888676 4.563153 20 C 7.452724 4.123820 2.364153 4.155882 4.696657 21 C 6.043860 3.891237 6.169316 4.229989 1.347036 22 C 1.723907 6.040121 10.205476 5.188686 5.935193 23 C 7.538893 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661888 11.190079 5.228081 6.633055 25 C 7.157822 5.454142 6.714379 4.048760 2.101147 26 C 4.723135 8.749489 12.494535 6.593955 7.748327 27 C 4.999918 8.098029 11.140011 4.952405 6.722740 28 C 6.100978 10.027507 13.602926 7.517256 8.763892 29 C 6.319789 9.462529 12.364653 6.121261 7.868036 30 C 6.794778 10.355477 13.551021 7.320225 8.823914 31 C 8.222166 11.747889 14.813717 8.545742 10.058562 32 H 2.777857 2.337680 6.100739 3.316646 4.136354 33 H 3.336639 3.898412 7.469137 2.614650 2.077559 34 H 3.494428 2.318414 6.360260 3.368771 2.063773 35 H 4.399842 4.957361 6.961891 2.559009 5.235909 36 H 4.789111 3.901165 5.475293 3.133578 5.219700 37 H 3.803831 4.597116 7.096130 3.870606 5.975614 38 H 5.272897 4.631051 6.426241 0.978399 2.457065 39 H 6.527019 4.507273 4.507546 2.343957 3.879367 40 H 6.968256 2.577459 2.617556 5.860229 5.266531 41 H 8.408999 5.207403 2.604791 4.775305 5.487058 42 H 5.952668 3.519908 6.183387 4.903519 2.135528 43 H 2.455671 6.854377 11.166173 6.236408 6.769672 44 H 8.089816 6.457505 7.224793 4.645812 3.142779 45 H 4.452007 8.718922 12.727520 7.087185 7.985948 46 H 4.934351 7.488229 10.224760 4.034655 6.086850 47 H 6.797185 10.879869 14.592200 8.552367 9.659851 48 H 7.142858 9.942216 12.487109 6.275976 8.178396 6 7 8 9 10 6 N 0.000000 7 N 5.101280 0.000000 8 N 6.974961 2.262447 0.000000 9 N 7.636445 10.688945 12.666532 0.000000 10 C 3.249703 3.008352 4.536092 10.423166 0.000000 11 C 2.506940 4.489811 5.987140 10.084981 1.572231 12 C 3.593829 2.448668 3.626175 10.459045 1.555469 13 C 4.698872 3.474835 4.471429 11.875592 1.542526 14 C 3.052690 5.432856 7.086013 10.151960 2.572087 15 C 1.300006 4.923123 6.533876 8.898582 2.579039 16 C 5.544613 4.370892 4.767493 12.972983 2.584768 17 C 5.536452 3.757176 4.790465 12.280562 2.561106 18 C 1.385119 6.021698 7.786176 6.883046 4.476036 19 C 6.879756 5.300405 5.331532 14.276340 3.879307 20 C 6.873989 4.792098 5.348414 13.639885 3.858975 21 C 6.070573 2.209495 1.328061 12.275434 3.633183 22 C 2.321368 6.534396 8.006397 7.792700 4.860384 23 C 7.429727 5.449903 5.579598 14.555766 4.346155 24 C 2.464432 6.720862 8.614628 5.408940 5.583084 25 C 6.411224 1.326983 1.359063 11.710345 4.165201 26 C 3.758669 7.885129 9.662687 4.843258 6.870428 27 C 2.843777 6.536365 8.612665 4.844146 5.649474 28 C 4.896218 8.738937 10.581004 3.518758 7.971254 29 C 4.232025 7.538830 9.627602 3.519051 6.941951 30 C 5.092828 8.590068 10.571170 2.595956 8.009479 31 C 6.490290 9.717802 11.701844 1.164489 9.328327 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966668 2.749195 4.169572 9.484492 2.168089 34 H 4.085258 3.319464 3.931728 11.151869 2.198917 35 H 2.834816 5.341041 7.231889 9.378914 2.853409 36 H 4.090487 5.570072 7.054905 11.121935 2.787613 37 H 3.281539 6.433131 8.042042 10.193366 3.518978 38 H 3.805087 1.944404 4.082464 9.747800 1.947731 39 H 5.318905 3.593499 5.007875 11.589132 2.725854 40 H 7.606414 6.136431 5.890851 15.110435 4.740165 41 H 7.619185 5.363091 5.929090 14.056073 4.728893 42 H 6.425824 3.239006 2.155218 12.888927 4.038629 43 H 3.364625 7.402676 8.758689 7.761533 5.882695 44 H 7.113712 2.106051 2.154513 11.860283 5.001750 45 H 4.121711 8.288712 9.906821 5.643006 7.159453 46 H 2.464384 5.815399 7.977126 5.660483 4.875983 47 H 5.861613 9.677722 11.439630 3.502090 8.946751 48 H 4.859190 7.682029 9.833081 3.502691 7.268363 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542973 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499249 0.000000 16 C 3.171614 3.120330 1.398553 3.831437 4.512417 17 C 3.595417 3.656121 1.400564 3.660142 4.953161 18 C 3.694928 4.486896 5.952198 4.305137 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770965 4.823808 2.447792 4.713456 6.206723 21 C 4.945998 2.546802 3.675361 6.175789 5.474929 22 C 3.934213 4.642258 6.243879 4.770222 2.452324 23 C 5.093870 5.107564 2.803684 5.201158 6.559782 24 C 4.962638 5.601496 7.088123 5.364984 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197880 6.732978 8.383802 6.648910 4.749552 27 C 5.245006 5.860645 7.107137 5.410887 4.137897 28 C 7.392020 7.861255 9.489621 7.728422 5.999386 29 C 6.610252 7.125541 8.378032 6.688236 5.526300 30 C 7.576645 8.040132 9.494500 7.752510 6.331613 31 C 8.953594 9.362269 10.795221 9.062176 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110598 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261512 3.162505 35 H 2.176583 4.217780 3.561294 1.090700 2.764377 36 H 2.180663 4.265775 2.718191 1.092622 3.454339 37 H 2.170659 4.724994 4.031899 1.093241 2.722767 38 H 3.239466 2.427629 2.752898 3.809302 3.776282 39 H 3.790897 3.890272 2.135157 3.683867 4.987549 40 H 5.161908 5.107971 3.433494 5.623900 6.488115 41 H 5.656268 5.730259 3.432539 5.424004 7.066265 42 H 5.137631 2.884465 3.975133 6.451676 5.662635 43 H 4.967917 5.527926 7.248504 5.805890 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385549 6.903562 8.649520 6.957707 4.881144 46 H 4.593817 5.273432 6.267978 4.647763 3.731524 47 H 8.330709 8.757321 10.470545 8.704445 6.895201 48 H 7.070856 7.558839 8.626709 7.013556 6.154579 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762591 1.394954 8.206803 2.430562 0.000000 21 C 3.831795 4.349238 6.861152 4.598266 5.043218 22 C 6.704187 7.352444 1.374919 8.056455 8.617497 23 C 2.371193 2.391565 8.696387 1.389575 1.388641 24 C 7.955759 7.851854 1.474287 9.310643 9.222794 25 C 4.977848 4.408672 7.281854 5.662629 5.154037 26 C 9.169218 9.211070 2.517354 10.538351 10.579059 27 C 8.161374 7.638291 2.491395 9.467578 9.012780 28 C 10.367290 10.208176 3.789832 11.729527 11.589783 29 C 9.483886 8.808328 3.773553 10.773660 10.173369 30 C 10.516299 10.035220 4.287114 11.844342 11.413237 31 C 11.863620 11.254680 5.718564 13.177644 12.623586 32 H 2.750826 3.875433 4.322200 3.984550 4.844170 33 H 4.150741 4.513163 3.658229 5.485831 5.770679 34 H 2.899363 4.129816 4.834600 4.175188 5.123725 35 H 4.566085 3.870114 4.130720 5.587195 5.018634 36 H 3.364530 3.039546 5.372605 4.150368 3.879085 37 H 4.545206 4.663270 4.312774 5.510254 5.607772 38 H 4.046135 2.921408 4.972800 5.106176 4.246361 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978511 3.405824 1.083819 42 H 3.757067 4.831610 7.138393 4.449288 5.403003 43 H 7.626123 8.394138 2.219608 8.966700 9.645446 44 H 5.868163 4.968289 7.983483 6.453227 5.624271 45 H 9.290662 9.600283 2.749766 10.661875 10.942312 46 H 7.405171 6.684932 2.681093 8.666532 8.047427 47 H 11.295366 11.235398 4.663590 12.666292 12.615821 48 H 9.823157 8.890496 4.640219 11.058954 10.223056 21 22 23 24 25 21 C 0.000000 22 C 6.943281 0.000000 23 C 5.129682 8.899951 0.000000 24 C 7.838008 2.544383 9.852487 0.000000 25 C 2.099180 7.726635 5.714475 7.954206 0.000000 26 C 8.876182 3.033921 11.155536 1.407321 9.063415 27 C 8.000220 3.787475 9.818065 1.406715 7.760617 28 C 9.906695 4.420349 12.263344 2.432154 9.877757 29 C 9.127124 4.971489 11.055087 2.432733 8.692373 30 C 10.027240 5.233428 12.225309 2.812985 9.714630 31 C 11.248473 6.641162 13.498365 4.244451 10.783579 32 H 4.989889 4.226943 4.861116 5.705576 6.084144 33 H 3.204545 3.880092 6.150117 4.678309 3.884411 34 H 2.655033 4.679137 5.114107 6.091198 4.152810 35 H 6.455539 4.891352 5.748529 4.940848 6.582660 36 H 6.208012 5.794527 4.341526 6.430584 6.653008 37 H 7.054593 4.629044 5.957300 5.383812 7.647053 38 H 3.702294 5.725622 5.152573 5.655933 3.169701 39 H 4.720241 7.343987 3.376347 7.484866 4.334146 40 H 5.112840 8.550706 2.165300 10.020196 6.412493 41 H 5.821096 9.491520 2.147115 9.899183 5.615943 42 H 1.080713 7.014700 5.213792 8.231829 3.158037 43 H 7.690954 1.079840 9.873146 2.951872 8.542338 44 H 3.144050 8.542346 6.316778 8.513386 1.081193 45 H 9.029597 2.735685 11.396987 2.167908 9.443956 46 H 7.406563 4.055214 8.918736 2.150463 7.062805 47 H 10.753548 5.077856 13.250822 3.414149 10.784189 48 H 9.450802 5.912805 11.208730 3.414995 8.789615 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794280 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831089 6.161131 8.101630 7.543381 8.420598 33 H 5.753434 4.995472 6.856403 6.231827 7.069837 34 H 7.117338 6.552292 8.335900 7.857588 8.670648 35 H 6.285400 4.731474 7.230493 5.922973 7.081697 36 H 7.730868 6.403235 8.795737 7.649573 8.767177 37 H 6.553066 5.578024 7.656425 6.836808 7.787000 38 H 6.978647 5.312374 7.832391 6.385425 7.580123 39 H 8.873606 7.092207 9.763122 8.169763 9.456220 40 H 11.188920 10.285971 12.429053 11.619593 12.634076 41 H 11.281007 9.559260 12.219613 10.642872 11.935716 42 H 9.202591 8.554551 10.313722 9.738022 10.564723 43 H 2.923186 4.331265 4.262512 5.333436 5.311706 44 H 9.619461 8.170041 10.320448 8.978435 10.031448 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387973 3.254228 0.000000 34 H 10.031690 2.624921 1.777966 0.000000 35 H 8.326684 3.063760 4.292385 4.775775 0.000000 36 H 10.050900 2.499894 4.736986 4.549433 1.775352 37 H 9.100979 2.477842 4.869307 4.902259 1.773630 38 H 8.746618 4.050811 2.622611 3.475646 3.514376 39 H 10.606814 4.337679 4.556467 4.591450 3.577251 40 H 13.994219 4.506889 6.160144 4.655519 6.453018 41 H 13.083697 5.824210 6.625323 6.122687 5.582491 42 H 11.832414 4.954356 3.585761 2.555316 6.887784 43 H 6.648926 5.159689 4.729046 5.469908 5.943496 44 H 11.001847 7.016997 4.781211 5.205404 7.182442 45 H 4.589113 6.864595 5.939584 7.127846 6.753297 46 H 4.603601 5.596125 4.529890 6.059509 3.866757 47 H 2.682143 8.978483 7.733330 9.167165 8.252021 48 H 2.681940 8.070459 6.730846 8.384376 6.133027 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842552 0.000000 39 H 3.204607 4.743211 2.432629 0.000000 40 H 4.947197 6.149319 6.084137 4.957008 0.000000 41 H 4.552929 6.318385 4.793209 2.499107 4.304669 42 H 6.468365 7.230107 4.530956 5.380166 4.748013 43 H 6.824801 5.582204 6.726561 8.406937 9.393013 44 H 7.344170 8.397197 3.696317 4.729464 7.238350 45 H 8.043022 6.771780 7.496857 9.374332 11.223525 46 H 5.570281 4.957112 4.419858 6.082442 9.537608 47 H 9.782618 8.574188 8.855762 10.817186 13.327635 48 H 7.892549 7.243518 6.476693 8.145899 11.963033 41 42 43 44 45 41 H 0.000000 42 H 6.270304 0.000000 43 H 10.538327 7.691008 0.000000 44 H 5.901110 4.174042 9.359512 0.000000 45 H 11.715522 9.233970 2.257738 10.082091 0.000000 46 H 8.546741 8.023492 4.805725 7.448920 4.302888 47 H 13.267681 11.113430 4.708620 11.232780 2.452933 48 H 10.588928 10.150239 6.355233 8.957793 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690366 0.0620775 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2518091876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2437 779. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1637 723. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 5 cycles NFock= 5 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 0.000000685 -0.000003303 -0.000002392 2 9 0.000000429 -0.000002854 -0.000000768 3 9 -0.000000065 0.000000822 -0.000000187 4 8 -0.000000258 0.000001523 0.000000645 5 7 -0.000000153 -0.000001218 0.000003127 6 7 0.000000257 -0.000000129 -0.000001490 7 7 -0.000000516 0.000000186 0.000004080 8 7 -0.000000488 -0.000001477 0.000005725 9 7 -0.000000459 0.000003435 0.000000017 10 6 -0.000000030 -0.000000042 0.000000115 11 6 0.000000244 -0.000000476 -0.000001820 12 6 0.000000044 -0.000001527 0.000001452 13 6 -0.000000003 0.000000173 -0.000000048 14 6 0.000000221 0.000001078 -0.000003122 15 6 0.000000309 -0.000001147 -0.000001727 16 6 0.000000149 -0.000001240 -0.000000410 17 6 -0.000000258 0.000001807 0.000000386 18 6 0.000000291 -0.000000993 -0.000001628 19 6 0.000000231 -0.000001049 -0.000000455 20 6 -0.000000306 0.000002048 0.000000312 21 6 -0.000000179 -0.000002302 0.000004229 22 6 0.000000581 -0.000002797 -0.000002121 23 6 -0.000000080 0.000000617 -0.000000162 24 6 0.000000140 -0.000000086 -0.000001276 25 6 -0.000000600 0.000000047 0.000005666 26 6 0.000000286 -0.000000926 -0.000001486 27 6 -0.000000141 0.000001691 -0.000000776 28 6 0.000000102 -0.000000052 -0.000001044 29 6 -0.000000360 0.000002583 -0.000000452 30 6 -0.000000186 0.000001745 -0.000000617 31 6 -0.000000171 0.000002742 -0.000000349 32 1 0.000000479 -0.000001588 -0.000002294 33 1 0.000000032 -0.000001631 0.000001546 34 1 0.000000251 -0.000002844 0.000000975 35 1 0.000000020 0.000002217 -0.000002682 36 1 0.000000164 0.000001506 -0.000003163 37 1 0.000000402 0.000000719 -0.000004444 38 1 -0.000000444 0.000001611 0.000001932 39 1 -0.000000439 0.000002924 0.000000690 40 1 0.000000357 -0.000002168 -0.000000840 41 1 -0.000000485 0.000003331 0.000000581 42 1 0.000000021 -0.000003576 0.000003807 43 1 0.000000682 -0.000003797 -0.000002288 44 1 -0.000000869 0.000001051 0.000006610 45 1 0.000000566 -0.000002263 -0.000001944 46 1 -0.000000212 0.000002332 -0.000000567 47 1 0.000000252 -0.000000683 -0.000001322 48 1 -0.000000494 0.000003981 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006610 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000029 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 54 DE= 4.41D-11 DEPred=-1.29D-11 R=-3.42D+00 Trust test=-3.42D+00 RLast= 2.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00057 0.00240 0.00311 0.00329 0.00523 Eigenvalues --- 0.00703 0.00964 0.01394 0.01416 0.01473 Eigenvalues --- 0.01741 0.01759 0.01897 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02119 0.02130 Eigenvalues --- 0.02131 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02270 0.02404 Eigenvalues --- 0.02445 0.02600 0.02928 0.03767 0.04436 Eigenvalues --- 0.04780 0.04903 0.05336 0.05506 0.05619 Eigenvalues --- 0.05622 0.05812 0.05863 0.06494 0.07120 Eigenvalues --- 0.07936 0.08296 0.08374 0.09401 0.12648 Eigenvalues --- 0.13870 0.15029 0.15576 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16026 Eigenvalues --- 0.16044 0.16076 0.16125 0.16354 0.17042 Eigenvalues --- 0.17849 0.18905 0.19532 0.20031 0.21975 Eigenvalues --- 0.22431 0.22756 0.23054 0.23944 0.23992 Eigenvalues --- 0.24129 0.24370 0.24852 0.24981 0.24999 Eigenvalues --- 0.25096 0.25602 0.25774 0.26160 0.26356 Eigenvalues --- 0.27735 0.28260 0.28776 0.28960 0.30453 Eigenvalues --- 0.30980 0.31779 0.32952 0.34300 0.34430 Eigenvalues --- 0.34542 0.34650 0.34714 0.34839 0.35148 Eigenvalues --- 0.35334 0.35435 0.35462 0.35538 0.35622 Eigenvalues --- 0.35665 0.35687 0.35707 0.35944 0.36112 Eigenvalues --- 0.36186 0.40756 0.41109 0.41431 0.41640 Eigenvalues --- 0.42088 0.42551 0.43934 0.44206 0.45198 Eigenvalues --- 0.45657 0.46243 0.46316 0.46935 0.47115 Eigenvalues --- 0.47190 0.48155 0.48780 0.49419 0.50539 Eigenvalues --- 0.51253 0.53020 0.53743 0.55006 0.59493 Eigenvalues --- 0.62185 0.63571 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.26228615D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.44197 0.55803 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 -0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 -0.00000 0.00000 -0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 -0.00000 2.57296 R4 2.54970 -0.00000 -0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 0.00000 -0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 0.00000 0.00000 -0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 -0.00000 0.00000 -0.00000 0.00000 2.61750 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 0.00000 -0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 0.00000 2.20057 R16 2.97109 0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62592 0.00000 0.00000 0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 0.00000 0.00000 0.00000 0.00000 2.65945 R41 2.65831 0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62211 -0.00000 -0.00000 -0.00000 -0.00000 2.62211 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 -0.00000 -0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65589 0.00000 0.00000 -0.00000 0.00000 2.65589 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 0.00000 0.00000 -0.00000 0.00000 2.70508 A1 1.55793 0.00000 0.00000 0.00000 0.00000 1.55793 A2 1.87564 -0.00000 -0.00000 -0.00000 -0.00000 1.87564 A3 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A4 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A5 2.27512 -0.00000 -0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A7 1.79287 -0.00000 -0.00000 -0.00000 -0.00000 1.79287 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93049 -0.00000 -0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.97973 -0.00000 -0.00000 0.00000 0.00000 1.97973 A17 1.85175 -0.00000 -0.00000 0.00000 -0.00000 1.85175 A18 1.91836 0.00000 0.00000 -0.00000 0.00000 1.91836 A19 1.89485 -0.00000 -0.00000 -0.00000 -0.00000 1.89485 A20 1.86906 0.00000 -0.00000 -0.00000 -0.00000 1.86906 A21 1.95458 0.00000 0.00000 0.00000 0.00000 1.95458 A22 1.88916 -0.00000 -0.00000 0.00000 0.00000 1.88916 A23 1.87310 -0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89722 -0.00000 0.00000 0.00000 0.00000 1.89722 A25 1.94226 -0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90639 0.00000 0.00000 -0.00000 -0.00000 1.90639 A27 2.14559 0.00000 0.00000 0.00000 0.00000 2.14559 A28 2.10994 -0.00000 -0.00000 -0.00000 -0.00000 2.10994 A29 2.02765 -0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92866 0.00000 0.00000 -0.00000 0.00000 1.92866 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91789 0.00000 0.00000 -0.00000 -0.00000 1.91789 A33 1.89906 0.00000 -0.00000 0.00000 -0.00000 1.89906 A34 1.89556 -0.00000 -0.00000 0.00000 -0.00000 1.89556 A35 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 -0.00000 -0.00000 -0.00000 -0.00000 1.97867 A37 2.10640 0.00000 -0.00000 0.00000 -0.00000 2.10640 A38 2.19749 -0.00000 0.00000 -0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A41 2.16136 -0.00000 -0.00000 -0.00000 -0.00000 2.16136 A42 2.13340 0.00000 0.00000 0.00000 0.00000 2.13340 A43 2.05949 -0.00000 0.00000 -0.00000 0.00000 2.05949 A44 2.09027 -0.00000 -0.00000 0.00000 -0.00000 2.09027 A45 1.99848 -0.00000 -0.00000 0.00000 -0.00000 1.99848 A46 2.07731 -0.00000 0.00000 -0.00000 -0.00000 2.07731 A47 2.20739 0.00000 0.00000 0.00000 0.00000 2.20739 A48 2.04637 0.00000 0.00000 -0.00000 0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12529 -0.00000 -0.00000 -0.00000 -0.00000 2.12529 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12073 -0.00000 -0.00000 0.00000 -0.00000 2.12073 A53 2.09519 0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92919 -0.00000 -0.00000 0.00000 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0.00000 -0.00000 -3.14067 D115 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14134 0.00000 -0.00000 0.00000 -0.00000 -3.14134 D119 3.13963 0.00000 0.00000 -0.00000 0.00000 3.13964 D120 -0.00154 0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 -0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000227 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.383402D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779946 2.571990 2 9 0 -3.577649 -1.138809 1.743282 3 9 0 -7.049568 -1.127800 -1.420192 4 8 0 -0.882454 0.273915 -1.280066 5 7 0 -2.121934 2.064590 0.711933 6 7 0 1.551453 -1.020813 0.240458 7 7 0 -1.799094 2.770806 -0.408035 8 7 0 -3.447305 3.818490 0.734080 9 7 0 8.667664 0.998200 -1.656491 10 6 0 -1.573596 -0.217640 -0.146267 11 6 0 -0.893231 -1.575707 0.259526 12 6 0 -1.442873 0.809693 1.014329 13 6 0 -3.058478 -0.466946 -0.481464 14 6 0 -0.817691 -2.546806 -0.933176 15 6 0 0.479780 -1.401763 0.870069 16 6 0 -3.987514 -0.910657 0.465089 17 6 0 -3.547713 -0.259661 -1.777328 18 6 0 2.665923 -0.992447 1.062472 19 6 0 -5.327038 -1.140316 0.184437 20 6 0 -4.884688 -0.476035 -2.111361 21 6 0 -3.104834 2.705825 1.373169 22 6 0 2.426155 -1.373418 2.361616 23 6 0 -5.752073 -0.912958 -1.118856 24 6 0 3.960955 -0.571666 0.497354 25 6 0 -2.625159 3.807580 -0.348052 26 6 0 5.140723 -0.578220 1.264594 27 6 0 4.032394 -0.149728 -0.842687 28 6 0 6.350644 -0.176114 0.717126 29 6 0 5.237585 0.254346 -1.401622 30 6 0 6.408257 0.244514 -0.624008 31 6 0 7.654128 0.659985 -1.193468 32 1 0 -1.532854 -2.017386 1.027976 33 1 0 -0.384380 1.023910 1.174689 34 1 0 -1.873932 0.421709 1.936103 35 1 0 -0.168617 -2.145203 -1.712306 36 1 0 -1.810702 -2.718067 -1.355575 37 1 0 -0.414631 -3.508504 -0.604764 38 1 0 -1.072457 1.231313 -1.347538 39 1 0 -2.850936 0.073434 -2.536656 40 1 0 -6.007283 -1.482458 0.954562 41 1 0 -5.250657 -0.312068 -3.118260 42 1 0 -3.526625 2.336865 2.297237 43 1 0 3.115651 -1.435947 3.190314 44 1 0 -2.626682 4.576439 -1.108205 45 1 0 5.120324 -0.902765 2.299039 46 1 0 3.127593 -0.142397 -1.438034 47 1 0 7.252186 -0.186742 1.319575 48 1 0 5.278701 0.578188 -2.435831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466413 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665610 4.289581 6.325958 0.000000 5 N 5.154574 3.666681 6.246510 2.951421 0.000000 6 N 2.575306 5.346035 8.760523 3.148367 4.820350 7 N 6.013319 4.803801 6.617482 2.799130 1.362825 8 N 7.242691 5.060661 6.487139 4.816560 2.198468 9 N 9.384243 12.886930 15.862128 9.584938 11.097840 10 C 3.910841 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742111 2.980822 6.412161 2.421853 1.458539 13 C 5.065558 2.381268 4.152919 2.433459 2.951269 14 C 3.921277 4.094295 6.409918 2.842710 5.066795 15 C 1.766468 4.158651 7.874734 3.047402 4.336996 16 C 5.269991 1.361551 3.602445 3.753688 3.520428 17 C 6.310294 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282286 10.028595 4.436455 5.691390 19 C 6.573572 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043855 3.891239 6.169317 4.229990 1.347036 22 C 1.723907 6.040120 10.205476 5.188685 5.935190 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661889 11.190080 5.228082 6.633056 25 C 7.157819 5.454143 6.714377 4.048760 2.101147 26 C 4.723135 8.749481 12.494531 6.593943 7.748294 27 C 4.999918 8.098041 11.140018 4.952423 6.722782 28 C 6.100979 10.027501 13.602923 7.517247 8.763866 29 C 6.319790 9.462540 12.364659 6.121277 7.868076 30 C 6.794779 10.355480 13.551022 7.320228 8.823920 31 C 8.222167 11.747892 14.813718 8.545746 10.058571 32 H 2.777856 2.337680 6.100740 3.316646 4.136354 33 H 3.336635 3.898413 7.469137 2.614650 2.077560 34 H 3.494424 2.318415 6.360260 3.368771 2.063773 35 H 4.399843 4.957361 6.961891 2.559010 5.235909 36 H 4.789112 3.901164 5.475294 3.133577 5.219700 37 H 3.803834 4.597115 7.096130 3.870606 5.975614 38 H 5.272895 4.631051 6.426239 0.978399 2.457066 39 H 6.527018 4.507273 4.507546 2.343957 3.879366 40 H 6.968256 2.577459 2.617555 5.860229 5.266532 41 H 8.408998 5.207403 2.604791 4.775304 5.487056 42 H 5.952663 3.519911 6.183390 4.903519 2.135528 43 H 2.455671 6.854375 11.166172 6.236407 6.769670 44 H 8.089812 6.457505 7.224791 4.645813 3.142778 45 H 4.452009 8.718905 12.727513 7.087165 7.985887 46 H 4.934352 7.488250 10.224772 4.034693 6.086928 47 H 6.797185 10.879857 14.592193 8.552351 9.659806 48 H 7.142858 9.942233 12.487119 6.276002 8.178460 6 7 8 9 10 6 N 0.000000 7 N 5.101283 0.000000 8 N 6.974962 2.262447 0.000000 9 N 7.636445 10.688957 12.666544 0.000000 10 C 3.249704 3.008352 4.536093 10.423169 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593830 2.448668 3.626175 10.459052 1.555469 13 C 4.698873 3.474834 4.471431 11.875595 1.542526 14 C 3.052690 5.432856 7.086015 10.151957 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544614 4.370891 4.767495 12.972986 2.584768 17 C 5.536453 3.757174 4.790466 12.280564 2.561106 18 C 1.385119 6.021697 7.786174 6.883047 4.476036 19 C 6.879757 5.300404 5.331534 14.276343 3.879307 20 C 6.873991 4.792096 5.348415 13.639887 3.858975 21 C 6.070574 2.209495 1.328061 12.275444 3.633183 22 C 2.321367 6.534393 8.006392 7.792701 4.860382 23 C 7.429728 5.449901 5.579599 14.555768 4.346155 24 C 2.464433 6.720864 8.614628 5.408941 5.583085 25 C 6.411226 1.326983 1.359063 11.710358 4.165201 26 C 3.758670 7.885095 9.662646 4.843258 6.870417 27 C 2.843775 6.536413 8.612714 4.844146 5.649490 28 C 4.896219 8.738910 10.580971 3.518758 7.971245 29 C 4.232024 7.538875 9.627650 3.519051 6.941965 30 C 5.092828 8.590076 10.571178 2.595956 8.009482 31 C 6.490290 9.717812 11.701855 1.164489 9.328330 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966670 2.749195 4.169571 9.484500 2.168089 34 H 4.085260 3.319464 3.931728 11.151875 2.198917 35 H 2.834816 5.341042 7.231890 9.378911 2.853410 36 H 4.090487 5.570071 7.054907 11.121931 2.787612 37 H 3.281539 6.433131 8.042043 10.193361 3.518978 38 H 3.805090 1.944404 4.082465 9.747808 1.947731 39 H 5.318907 3.593496 5.007875 11.589134 2.725854 40 H 7.606415 6.136430 5.890853 15.110438 4.740165 41 H 7.619187 5.363088 5.929090 14.056074 4.728893 42 H 6.425825 3.239006 2.155218 12.888936 4.038630 43 H 3.364625 7.402676 8.758686 7.761536 5.882694 44 H 7.113715 2.106051 2.154513 11.860298 5.001750 45 H 4.121714 8.288650 9.906745 5.643005 7.159433 46 H 2.464380 5.815488 7.977217 5.660483 4.876014 47 H 5.861615 9.677676 11.439572 3.502090 8.946736 48 H 4.859188 7.682104 9.833162 3.502692 7.268385 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512417 17 C 3.595418 3.656121 1.400564 3.660143 4.953162 18 C 3.694928 4.486895 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206723 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642255 6.243878 4.770224 2.452324 23 C 5.093870 5.107564 2.803684 5.201159 6.559782 24 C 4.962639 5.601497 7.088124 5.364984 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197882 6.732954 8.383794 6.648927 4.749554 27 C 5.245004 5.860677 7.107149 5.410868 4.137896 28 C 7.392021 7.861237 9.489614 7.728435 5.999387 29 C 6.610251 7.125570 8.378044 6.688219 5.526299 30 C 7.576646 8.040137 9.494502 7.752508 6.331613 31 C 8.953594 9.362275 10.795223 9.062173 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217781 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454339 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809303 3.776282 39 H 3.790898 3.890271 2.135157 3.683869 4.987550 40 H 5.161908 5.107971 3.433495 5.623900 6.488115 41 H 5.656269 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527924 7.248503 5.805891 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385554 6.903516 8.649505 6.957737 4.881147 46 H 4.593813 5.273492 6.268001 4.647724 3.731522 47 H 8.330711 8.757289 10.470533 8.704465 6.895202 48 H 7.070853 7.558886 8.626727 7.013527 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762591 1.394954 8.206803 2.430562 0.000000 21 C 3.831797 4.349239 6.861150 4.598268 5.043219 22 C 6.704186 7.352443 1.374919 8.056454 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955760 7.851855 1.474287 9.310644 9.222794 25 C 4.977848 4.408672 7.281853 5.662629 5.154036 26 C 9.169211 9.211063 2.517354 10.538345 10.579054 27 C 8.161385 7.638302 2.491395 9.467587 9.012788 28 C 10.367284 10.208170 3.789832 11.729522 11.589778 29 C 9.483896 8.808338 3.773553 10.773668 10.173377 30 C 10.516301 10.035222 4.287114 11.844344 11.413238 31 C 11.863623 11.254682 5.718565 13.177647 12.623588 32 H 2.750826 3.875434 4.322200 3.984551 4.844171 33 H 4.150742 4.513163 3.658228 5.485831 5.770679 34 H 2.899363 4.129816 4.834599 4.175188 5.123725 35 H 4.566085 3.870115 4.130721 5.587195 5.018635 36 H 3.364530 3.039547 5.372606 4.150368 3.879086 37 H 4.545205 4.663271 4.312776 5.510254 5.607773 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831612 7.138390 4.449291 5.403006 43 H 7.626122 8.394137 2.219608 8.966699 9.645445 44 H 5.868163 4.968288 7.983482 6.453226 5.624269 45 H 9.290648 9.600271 2.749768 10.661864 10.942302 46 H 7.405191 6.684952 2.681093 8.666548 8.047443 47 H 11.295355 11.235388 4.663590 12.666283 12.615813 48 H 9.823173 8.890512 4.640219 11.058968 10.223069 21 22 23 24 25 21 C 0.000000 22 C 6.943277 0.000000 23 C 5.129683 8.899951 0.000000 24 C 7.838008 2.544384 9.852488 0.000000 25 C 2.099180 7.726631 5.714474 7.954207 0.000000 26 C 8.876145 3.033921 11.155531 1.407321 9.063377 27 C 8.000264 3.787477 9.818073 1.406715 7.760668 28 C 9.906665 4.420350 12.263340 2.432154 9.877726 29 C 9.127166 4.971490 11.055095 2.432734 8.692423 30 C 10.027246 5.233430 12.225311 2.812986 9.714638 31 C 11.248482 6.641163 13.498367 4.244452 10.783590 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880089 6.150117 4.678309 3.884411 34 H 2.655033 4.679134 5.114107 6.091198 4.152810 35 H 6.455541 4.891354 5.748529 4.940848 6.582661 36 H 6.208013 5.794528 4.341527 6.430584 6.653008 37 H 7.054594 4.629047 5.957301 5.383813 7.647054 38 H 3.702295 5.725621 5.152572 5.655935 3.169702 39 H 4.720242 7.343987 3.376347 7.484867 4.334145 40 H 5.112842 8.550706 2.165300 10.020197 6.412493 41 H 5.821097 9.491520 2.147115 9.899184 5.615941 42 H 1.080713 7.014695 5.213795 8.231828 3.158037 43 H 7.690950 1.079840 9.873145 2.951873 8.542337 44 H 3.144050 8.542343 6.316776 8.513387 1.081193 45 H 9.029528 2.735685 11.396978 2.167909 9.443884 46 H 7.406644 4.055216 8.918750 2.150463 7.062899 47 H 10.753496 5.077856 13.250815 3.414150 10.784134 48 H 9.450872 5.912807 11.208743 3.414996 8.789699 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831092 6.161128 8.101632 7.543378 8.420598 33 H 5.753404 4.995510 6.856381 6.231861 7.069843 34 H 7.117315 6.552320 8.335883 7.857614 8.670653 35 H 6.285416 4.731453 7.230505 5.922954 7.081695 36 H 7.730883 6.403217 8.795748 7.649557 8.767175 37 H 6.553093 5.577994 7.656446 6.836781 7.786996 38 H 6.978628 5.312405 7.832376 6.385454 7.580128 39 H 8.873599 7.092218 9.763116 8.169773 9.456222 40 H 11.188914 10.285979 12.429049 11.619602 12.634078 41 H 11.281002 9.559268 12.219609 10.642879 11.935717 42 H 9.202554 8.554592 10.313693 9.738061 10.564728 43 H 2.923185 4.331268 4.262513 5.333439 5.311709 44 H 9.619421 8.170094 10.320415 8.978489 10.031457 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387980 3.254228 0.000000 34 H 10.031696 2.624921 1.777966 0.000000 35 H 8.326680 3.063760 4.292386 4.775775 0.000000 36 H 10.050897 2.499894 4.736985 4.549433 1.775352 37 H 9.100975 2.477841 4.869307 4.902259 1.773629 38 H 8.746624 4.050811 2.622612 3.475646 3.514377 39 H 10.606816 4.337680 4.556466 4.591449 3.577253 40 H 13.994221 4.506889 6.160144 4.655520 6.453018 41 H 13.083699 5.824211 6.625323 6.122686 5.582493 42 H 11.832421 4.954356 3.585760 2.555315 6.887786 43 H 6.648928 5.159688 4.729044 5.469906 5.943496 44 H 11.001860 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864601 5.939528 7.127802 6.753327 46 H 4.603601 5.596120 4.529961 6.059561 3.866712 47 H 2.682143 8.978486 7.733292 9.167134 8.252042 48 H 2.681941 8.070455 6.730899 8.384417 6.132995 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204608 4.743213 2.432627 0.000000 40 H 4.947196 6.149318 6.084137 4.957008 0.000000 41 H 4.552930 6.318387 4.793207 2.499107 4.304669 42 H 6.468367 7.230108 4.530957 5.380167 4.748017 43 H 6.824801 5.582205 6.726561 8.406936 9.393012 44 H 7.344170 8.397198 3.696317 4.729463 7.238349 45 H 8.043050 6.771829 7.496822 9.374320 11.223515 46 H 5.570246 4.957053 4.419920 6.082464 9.537623 47 H 9.782637 8.574221 8.855736 10.817176 13.327627 48 H 7.892521 7.243472 6.476741 8.145916 11.963046 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.691003 0.000000 44 H 5.901107 4.174042 9.359511 0.000000 45 H 11.715515 9.233901 2.257735 10.082018 0.000000 46 H 8.546755 8.023566 4.805728 7.449019 4.302888 47 H 13.267674 11.113379 4.708620 11.232722 2.452932 48 H 10.588940 10.150303 6.355237 8.957884 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690366 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2515891100 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1885. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2057 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1885. Iteration 1 A^-1*A deviation from orthogonality is 4.33D-15 for 1637 723. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000595 -0.000003319 -0.000002365 2 9 0.000000446 -0.000002849 -0.000000794 3 9 -0.000000050 0.000000822 -0.000000185 4 8 -0.000000251 0.000001512 0.000000622 5 7 -0.000000198 -0.000001350 0.000003303 6 7 0.000000235 -0.000000122 -0.000001387 7 7 -0.000000420 0.000000426 0.000003834 8 7 -0.000000320 -0.000001646 0.000005706 9 7 -0.000000306 0.000003497 -0.000000059 10 6 0.000000042 -0.000000096 0.000000070 11 6 0.000000306 -0.000000490 -0.000001767 12 6 0.000000112 -0.000001713 0.000001446 13 6 0.000000007 0.000000200 0.000000012 14 6 0.000000211 0.000001108 -0.000003091 15 6 0.000000263 -0.000001105 -0.000001826 16 6 0.000000201 -0.000001241 -0.000000321 17 6 -0.000000307 0.000001811 0.000000301 18 6 0.000000485 -0.000000963 -0.000001751 19 6 0.000000162 -0.000001051 -0.000000501 20 6 -0.000000281 0.000002051 0.000000317 21 6 -0.000000408 -0.000002058 0.000004275 22 6 0.000000623 -0.000002745 -0.000002186 23 6 -0.000000105 0.000000614 -0.000000171 24 6 0.000000184 -0.000000080 -0.000001322 25 6 -0.000000711 0.000000052 0.000005703 26 6 0.000000024 -0.000000968 -0.000001575 27 6 -0.000000132 0.000001637 -0.000000535 28 6 0.000000121 -0.000000076 -0.000001056 29 6 -0.000000422 0.000002598 -0.000000430 30 6 -0.000000037 0.000001810 -0.000000732 31 6 -0.000000466 0.000002629 -0.000000195 32 1 0.000000452 -0.000001596 -0.000002297 33 1 0.000000042 -0.000001607 0.000001539 34 1 0.000000227 -0.000002852 0.000001007 35 1 0.000000020 0.000002218 -0.000002687 36 1 0.000000159 0.000001503 -0.000003172 37 1 0.000000403 0.000000724 -0.000004447 38 1 -0.000000436 0.000001629 0.000001946 39 1 -0.000000440 0.000002912 0.000000698 40 1 0.000000365 -0.000002167 -0.000000830 41 1 -0.000000480 0.000003326 0.000000593 42 1 0.000000053 -0.000003590 0.000003780 43 1 0.000000743 -0.000003778 -0.000002264 44 1 -0.000000856 0.000001017 0.000006628 45 1 0.000000533 -0.000002298 -0.000001939 46 1 -0.000000184 0.000002362 -0.000000581 47 1 0.000000281 -0.000000697 -0.000001314 48 1 -0.000000487 0.000003997 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006628 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000040 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 55 DE= -1.91D-11 DEPred=-1.38D-11 R= 1.38D+00 Trust test= 1.38D+00 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00056 0.00240 0.00301 0.00333 0.00518 Eigenvalues --- 0.00705 0.00964 0.01389 0.01425 0.01477 Eigenvalues --- 0.01740 0.01760 0.01902 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02130 Eigenvalues --- 0.02132 0.02145 0.02162 0.02167 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02271 0.02403 Eigenvalues --- 0.02445 0.02593 0.02932 0.03769 0.04429 Eigenvalues --- 0.04787 0.04903 0.05330 0.05504 0.05594 Eigenvalues --- 0.05622 0.05796 0.05863 0.06498 0.07119 Eigenvalues --- 0.07971 0.08287 0.08378 0.09399 0.12602 Eigenvalues --- 0.13981 0.14946 0.15526 0.15991 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16027 Eigenvalues --- 0.16049 0.16079 0.16128 0.16385 0.17064 Eigenvalues --- 0.17844 0.18866 0.19487 0.20056 0.21974 Eigenvalues --- 0.22428 0.22747 0.22984 0.23915 0.23992 Eigenvalues --- 0.24131 0.24363 0.24855 0.24948 0.24993 Eigenvalues --- 0.25094 0.25594 0.25772 0.26153 0.26367 Eigenvalues --- 0.27701 0.28270 0.28784 0.28967 0.30520 Eigenvalues --- 0.31081 0.31824 0.33263 0.34291 0.34430 Eigenvalues --- 0.34543 0.34675 0.34711 0.34843 0.35132 Eigenvalues --- 0.35323 0.35434 0.35461 0.35539 0.35624 Eigenvalues --- 0.35668 0.35690 0.35736 0.35942 0.36135 Eigenvalues --- 0.36273 0.40700 0.41198 0.41425 0.41565 Eigenvalues --- 0.42098 0.42553 0.43937 0.44491 0.45228 Eigenvalues --- 0.45629 0.46225 0.46303 0.46968 0.47129 Eigenvalues --- 0.47193 0.48138 0.48826 0.49473 0.50542 Eigenvalues --- 0.51254 0.53083 0.53742 0.55016 0.59553 Eigenvalues --- 0.62325 0.63629 1.25533 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.31272165D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56892 0.43108 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001604 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 -0.00000 0.00000 0.00000 2.54553 R10 2.45666 0.00000 -0.00000 0.00000 0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97109 -0.00000 -0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85854 -0.00000 -0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 0.00000 0.00000 -0.00000 0.00000 2.06112 R27 2.06476 0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 -0.00000 -0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 -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 0.000107 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.858304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779948 2.571992 2 9 0 -3.577648 -1.138802 1.743286 3 9 0 -7.049570 -1.127801 -1.420185 4 8 0 -0.882454 0.273909 -1.280070 5 7 0 -2.121930 2.064591 0.711925 6 7 0 1.551452 -1.020814 0.240460 7 7 0 -1.799091 2.770803 -0.408046 8 7 0 -3.447300 3.818492 0.734067 9 7 0 8.667660 0.998213 -1.656486 10 6 0 -1.573596 -0.217642 -0.146269 11 6 0 -0.893232 -1.575709 0.259528 12 6 0 -1.442870 0.809694 1.014324 13 6 0 -3.058478 -0.466948 -0.481464 14 6 0 -0.817692 -2.546811 -0.933171 15 6 0 0.479780 -1.401764 0.870071 16 6 0 -3.987513 -0.910654 0.465093 17 6 0 -3.547714 -0.259667 -1.777328 18 6 0 2.665922 -0.992448 1.062474 19 6 0 -5.327038 -1.140312 0.184443 20 6 0 -4.884689 -0.476041 -2.111358 21 6 0 -3.104829 2.705829 1.373160 22 6 0 2.426155 -1.373420 2.361618 23 6 0 -5.752074 -0.912959 -1.118851 24 6 0 3.960954 -0.571666 0.497356 25 6 0 -2.625155 3.807579 -0.348065 26 6 0 5.140727 -0.578248 1.264587 27 6 0 4.032386 -0.149699 -0.842677 28 6 0 6.350647 -0.176139 0.717120 29 6 0 5.237577 0.254379 -1.401611 30 6 0 6.408254 0.244520 -0.624005 31 6 0 7.654124 0.659994 -1.193464 32 1 0 -1.532855 -2.017385 1.027979 33 1 0 -0.384376 1.023911 1.174682 34 1 0 -1.873929 0.421714 1.936100 35 1 0 -0.168617 -2.145211 -1.712302 36 1 0 -1.810704 -2.718072 -1.355570 37 1 0 -0.414633 -3.508509 -0.604757 38 1 0 -1.072456 1.231306 -1.347544 39 1 0 -2.850937 0.073424 -2.536657 40 1 0 -6.007283 -1.482451 0.954569 41 1 0 -5.250659 -0.312077 -3.118258 42 1 0 -3.526620 2.336872 2.297229 43 1 0 3.115651 -1.435946 3.190316 44 1 0 -2.626678 4.576435 -1.108221 45 1 0 5.120333 -0.902819 2.299024 46 1 0 3.127582 -0.142346 -1.438017 47 1 0 7.252194 -0.186788 1.319562 48 1 0 5.278689 0.578245 -2.435812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466413 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665612 4.289581 6.325958 0.000000 5 N 5.154577 3.666681 6.246510 2.951421 0.000000 6 N 2.575306 5.346034 8.760523 3.148368 4.820347 7 N 6.013323 4.803801 6.617482 2.799130 1.362825 8 N 7.242695 5.060659 6.487139 4.816560 2.198468 9 N 9.384243 12.886926 15.862128 9.584935 11.097829 10 C 3.910843 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742114 2.980822 6.412161 2.421853 1.458539 13 C 5.065558 2.381268 4.152919 2.433459 2.951269 14 C 3.921276 4.094297 6.409919 2.842709 5.066795 15 C 1.766468 4.158650 7.874734 3.047403 4.336995 16 C 5.269990 1.361551 3.602446 3.753688 3.520428 17 C 6.310295 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282284 10.028594 4.436456 5.691389 19 C 6.573571 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696656 21 C 6.043858 3.891238 6.169317 4.229990 1.347036 22 C 1.723907 6.040119 10.205475 5.188687 5.935191 23 C 7.538891 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661886 11.190080 5.228082 6.633052 25 C 7.157823 5.454143 6.714377 4.048760 2.101147 26 C 4.723135 8.749482 12.494533 6.593949 7.748305 27 C 4.999918 8.098034 11.140016 4.952415 6.722758 28 C 6.100979 10.027501 13.602924 7.517251 8.763873 29 C 6.319790 9.462532 12.364657 6.121268 7.868052 30 C 6.794778 10.355476 13.551022 7.320226 8.823912 31 C 8.222166 11.747888 14.813718 8.545743 10.058561 32 H 2.777856 2.337680 6.100738 3.316646 4.136355 33 H 3.336639 3.898412 7.469137 2.614650 2.077560 34 H 3.494427 2.318414 6.360260 3.368771 2.063773 35 H 4.399841 4.957362 6.961893 2.559009 5.235909 36 H 4.789111 3.901166 5.475295 3.133576 5.219700 37 H 3.803831 4.597116 7.096131 3.870606 5.975614 38 H 5.272898 4.631050 6.426239 0.978399 2.457065 39 H 6.527019 4.507274 4.507546 2.343957 3.879366 40 H 6.968254 2.577459 2.617555 5.860229 5.266531 41 H 8.408998 5.207403 2.604791 4.775304 5.487057 42 H 5.952666 3.519910 6.183389 4.903519 2.135528 43 H 2.455671 6.854374 11.166172 6.236409 6.769671 44 H 8.089816 6.457504 7.224791 4.645813 3.142778 45 H 4.452009 8.718911 12.727516 7.087175 7.985912 46 H 4.934351 7.488239 10.224767 4.034675 6.086888 47 H 6.797186 10.879860 14.592196 8.552358 9.659821 48 H 7.142858 9.942223 12.487115 6.275989 8.178425 6 7 8 9 10 6 N 0.000000 7 N 5.101280 0.000000 8 N 6.974959 2.262447 0.000000 9 N 7.636445 10.688946 12.666530 0.000000 10 C 3.249703 3.008352 4.536093 10.423166 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572231 12 C 3.593827 2.448668 3.626175 10.459043 1.555469 13 C 4.698873 3.474835 4.471430 11.875592 1.542526 14 C 3.052691 5.432856 7.086015 10.151960 2.572087 15 C 1.300006 4.923124 6.533875 8.898582 2.579039 16 C 5.544613 4.370891 4.767494 12.972983 2.584768 17 C 5.536453 3.757175 4.790466 12.280563 2.561106 18 C 1.385119 6.021697 7.786173 6.883047 4.476036 19 C 6.879757 5.300404 5.331533 14.276340 3.879307 20 C 6.873991 4.792096 5.348415 13.639887 3.858975 21 C 6.070571 2.209495 1.328061 12.275432 3.633183 22 C 2.321367 6.534396 8.006394 7.792701 4.860383 23 C 7.429728 5.449901 5.579599 14.555767 4.346155 24 C 2.464432 6.720861 8.614624 5.408941 5.583084 25 C 6.411224 1.326983 1.359063 11.710345 4.165201 26 C 3.758669 7.885107 9.662659 4.843258 6.870421 27 C 2.843776 6.536388 8.612686 4.844146 5.649481 28 C 4.896218 8.738919 10.580980 3.518758 7.971248 29 C 4.232024 7.538850 9.627622 3.519051 6.941956 30 C 5.092828 8.590068 10.571168 2.595956 8.009479 31 C 6.490290 9.717802 11.701842 1.164489 9.328327 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966666 2.749195 4.169571 9.484490 2.168089 34 H 4.085256 3.319464 3.931728 11.151866 2.198917 35 H 2.834817 5.341041 7.231890 9.378914 2.853410 36 H 4.090488 5.570071 7.054907 11.121935 2.787612 37 H 3.281541 6.433131 8.042043 10.193367 3.518978 38 H 3.805089 1.944403 4.082464 9.747802 1.947731 39 H 5.318907 3.593497 5.007876 11.589134 2.725854 40 H 7.606414 6.136429 5.890852 15.110435 4.740165 41 H 7.619187 5.363089 5.929090 14.056075 4.728893 42 H 6.425821 3.239007 2.155218 12.888924 4.038630 43 H 3.364625 7.402678 8.758687 7.761535 5.882695 44 H 7.113712 2.106051 2.154512 11.860284 5.001750 45 H 4.121713 8.288676 9.906775 5.643005 7.159441 46 H 2.464381 5.815444 7.977171 5.660483 4.875998 47 H 5.861614 9.677693 11.439591 3.502090 8.946741 48 H 4.859188 7.682064 9.833118 3.502692 7.268373 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831438 4.512417 17 C 3.595417 3.656121 1.400564 3.660143 4.953162 18 C 3.694928 4.486893 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854019 5.852997 20 C 4.770965 4.823808 2.447792 4.713457 6.206723 21 C 4.945999 2.546802 3.675362 6.175790 5.474928 22 C 3.934213 4.642256 6.243878 4.770223 2.452324 23 C 5.093870 5.107564 2.803684 5.201160 6.559782 24 C 4.962638 5.601493 7.088123 5.364985 3.598132 25 C 5.687575 3.498745 4.298504 6.632310 6.185607 26 C 6.197881 6.732961 8.383797 6.648921 4.749553 27 C 5.245005 5.860658 7.107143 5.410878 4.137896 28 C 7.392020 7.861241 9.489616 7.728431 5.999386 29 C 6.610251 7.125551 8.378038 6.688228 5.526299 30 C 7.576645 8.040130 9.494500 7.752510 6.331613 31 C 8.953594 9.362267 10.795221 9.062176 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162504 35 H 2.176583 4.217781 3.561296 1.090700 2.764378 36 H 2.180663 4.265775 2.718192 1.092622 3.454339 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809302 3.776283 39 H 3.790898 3.890272 2.135157 3.683868 4.987550 40 H 5.161908 5.107971 3.433495 5.623902 6.488114 41 H 5.656269 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975134 6.451677 5.662634 43 H 4.967916 5.527925 7.248503 5.805890 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021580 45 H 6.385552 6.903534 8.649511 6.957725 4.881146 46 H 4.593814 5.273461 6.267990 4.647743 3.731523 47 H 8.330710 8.757299 10.470537 8.704458 6.895202 48 H 7.070854 7.558859 8.626718 7.013542 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680701 6.871006 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762592 1.394954 8.206804 2.430562 0.000000 21 C 3.831796 4.349239 6.861148 4.598267 5.043219 22 C 6.704186 7.352444 1.374919 8.056453 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955758 7.851855 1.474287 9.310643 9.222795 25 C 4.977847 4.408672 7.281852 5.662629 5.154037 26 C 9.169213 9.211067 2.517354 10.538346 10.579056 27 C 8.161379 7.638297 2.491395 9.467583 9.012785 28 C 10.367285 10.208173 3.789832 11.729523 11.589781 29 C 9.483890 8.808334 3.773552 10.773663 10.173374 30 C 10.516299 10.035221 4.287114 11.844342 11.413238 31 C 11.863620 11.254682 5.718565 13.177645 12.623587 32 H 2.750826 3.875432 4.322200 3.984550 4.844169 33 H 4.150742 4.513163 3.658226 5.485831 5.770679 34 H 2.899363 4.129816 4.834597 4.175188 5.123725 35 H 4.566086 3.870116 4.130722 5.587197 5.018636 36 H 3.364532 3.039546 5.372606 4.150371 3.879086 37 H 4.545206 4.663271 4.312777 5.510255 5.607773 38 H 4.046134 2.921406 4.972801 5.106175 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687706 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757070 4.831611 7.138388 4.449290 5.403006 43 H 7.626121 8.394138 2.219608 8.966698 9.645445 44 H 5.868162 4.968288 7.983482 6.453226 5.624270 45 H 9.290653 9.600277 2.749767 10.661868 10.942307 46 H 7.405181 6.684944 2.681092 8.666540 8.047437 47 H 11.295359 11.235393 4.663590 12.666286 12.615817 48 H 9.823165 8.890505 4.640218 11.058961 10.223064 21 22 23 24 25 21 C 0.000000 22 C 6.943278 0.000000 23 C 5.129683 8.899950 0.000000 24 C 7.838003 2.544383 9.852488 0.000000 25 C 2.099180 7.726633 5.714474 7.954203 0.000000 26 C 8.876156 3.033921 11.155533 1.407321 9.063390 27 C 8.000238 3.787476 9.818070 1.406715 7.760640 28 C 9.906673 4.420350 12.263342 2.432154 9.877735 29 C 9.127141 4.971490 11.055092 2.432733 8.692395 30 C 10.027236 5.233429 12.225310 2.812986 9.714629 31 C 11.248470 6.641163 13.498366 4.244452 10.783579 32 H 4.989889 4.226943 4.861115 5.705576 6.084144 33 H 3.204544 3.880090 6.150117 4.678305 3.884411 34 H 2.655033 4.679134 5.114107 6.091194 4.152810 35 H 6.455540 4.891353 5.748531 4.940849 6.582661 36 H 6.208014 5.794528 4.341528 6.430585 6.653008 37 H 7.054594 4.629045 5.957302 5.383815 7.647054 38 H 3.702295 5.725623 5.152572 5.655933 3.169702 39 H 4.720242 7.343988 3.376347 7.484867 4.334146 40 H 5.112841 8.550705 2.165300 10.020195 6.412492 41 H 5.821097 9.491521 2.147115 9.899185 5.615942 42 H 1.080713 7.014695 5.213794 8.231823 3.158037 43 H 7.690951 1.079840 9.873144 2.951873 8.542339 44 H 3.144049 8.542346 6.316776 8.513384 1.081193 45 H 9.029554 2.735686 11.396982 2.167909 9.443914 46 H 7.406603 4.055215 8.918744 2.150463 7.062853 47 H 10.753513 5.077856 13.250818 3.414150 10.784154 48 H 9.450833 5.912806 11.208737 3.414995 8.789655 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831090 6.161129 8.101631 7.543379 8.420598 33 H 5.753414 4.995487 6.856386 6.231840 7.069834 34 H 7.117321 6.552303 8.335886 7.857597 8.670645 35 H 6.285410 4.731464 7.230501 5.922964 7.081698 36 H 7.730877 6.403226 8.795744 7.649565 8.767178 37 H 6.553084 5.578010 7.656440 6.836796 7.787001 38 H 6.978636 5.312390 7.832382 6.385439 7.580124 39 H 8.873603 7.092214 9.763119 8.169769 9.456222 40 H 11.188915 10.285975 12.429049 11.619597 12.634076 41 H 11.281005 9.559266 12.219612 10.642878 11.935718 42 H 9.202564 8.554567 10.313699 9.738036 10.564718 43 H 2.923186 4.331266 4.262513 5.333438 5.311708 44 H 9.619436 8.170066 10.320426 8.978460 10.031448 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414553 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387971 3.254229 0.000000 34 H 10.031687 2.624922 1.777967 0.000000 35 H 8.326683 3.063760 4.292385 4.775775 0.000000 36 H 10.050900 2.499894 4.736985 4.549434 1.775352 37 H 9.100980 2.477841 4.869307 4.902259 1.773630 38 H 8.746619 4.050811 2.622612 3.475646 3.514377 39 H 10.606816 4.337679 4.556467 4.591449 3.577253 40 H 13.994219 4.506889 6.160144 4.655519 6.453020 41 H 13.083699 5.824210 6.625323 6.122686 5.582494 42 H 11.832409 4.954356 3.585760 2.555315 6.887786 43 H 6.648928 5.159688 4.729045 5.469905 5.943496 44 H 11.001848 7.016997 4.781212 5.205404 7.182443 45 H 4.589113 6.864599 5.939550 7.127818 6.753315 46 H 4.603601 5.596122 4.529924 6.059533 3.866734 47 H 2.682143 8.978485 7.733304 9.167143 8.252034 48 H 2.681941 8.070456 6.730869 8.384393 6.133011 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842552 0.000000 39 H 3.204607 4.743212 2.432627 0.000000 40 H 4.947199 6.149320 6.084136 4.957008 0.000000 41 H 4.552930 6.318387 4.793208 2.499107 4.304669 42 H 6.468367 7.230108 4.530956 5.380167 4.748016 43 H 6.824801 5.582204 6.726563 8.406937 9.393010 44 H 7.344170 8.397198 3.696317 4.729464 7.238349 45 H 8.043039 6.771810 7.496838 9.374327 11.223518 46 H 5.570263 4.957082 4.419890 6.082455 9.537615 47 H 9.782630 8.574210 8.855747 10.817181 13.327629 48 H 7.892535 7.243496 6.476717 8.145909 11.963039 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538327 7.691003 0.000000 44 H 5.901108 4.174042 9.359513 0.000000 45 H 11.715519 9.233927 2.257737 10.082049 0.000000 46 H 8.546751 8.023528 4.805727 7.448971 4.302888 47 H 13.267678 11.113395 4.708620 11.232744 2.452932 48 H 10.588936 10.150267 6.355235 8.957836 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690366 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2517650878 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1895. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2482 694. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3259 565. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 4 cycles NFock= 4 Conv=0.27D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000746 -0.000003303 -0.000002360 2 9 0.000000450 -0.000002852 -0.000000770 3 9 -0.000000087 0.000000819 -0.000000197 4 8 -0.000000261 0.000001560 0.000000656 5 7 -0.000000207 -0.000001219 0.000003172 6 7 0.000000118 -0.000000097 -0.000001557 7 7 -0.000000508 0.000000164 0.000004204 8 7 -0.000000515 -0.000001464 0.000005791 9 7 -0.000000520 0.000003418 0.000000042 10 6 -0.000000044 -0.000000038 0.000000095 11 6 0.000000252 -0.000000511 -0.000001844 12 6 0.000000007 -0.000001514 0.000001435 13 6 -0.000000026 0.000000147 0.000000023 14 6 0.000000203 0.000001094 -0.000003108 15 6 0.000000388 -0.000001071 -0.000001790 16 6 0.000000189 -0.000001210 -0.000000493 17 6 -0.000000243 0.000001806 0.000000416 18 6 0.000000183 -0.000001085 -0.000001554 19 6 0.000000201 -0.000001045 -0.000000501 20 6 -0.000000300 0.000002050 0.000000306 21 6 -0.000000089 -0.000002380 0.000004176 22 6 0.000000568 -0.000002789 -0.000002024 23 6 -0.000000052 0.000000604 -0.000000097 24 6 0.000000141 -0.000000106 -0.000001258 25 6 -0.000000595 0.000000059 0.000005530 26 6 0.000000444 -0.000000907 -0.000001446 27 6 -0.000000115 0.000001731 -0.000000896 28 6 0.000000147 0.000000017 -0.000001274 29 6 -0.000000163 0.000002613 -0.000000388 30 6 -0.000000199 0.000001721 -0.000000554 31 6 -0.000000246 0.000002713 -0.000000310 32 1 0.000000458 -0.000001607 -0.000002279 33 1 0.000000029 -0.000001639 0.000001537 34 1 0.000000259 -0.000002849 0.000000986 35 1 0.000000021 0.000002220 -0.000002682 36 1 0.000000167 0.000001508 -0.000003168 37 1 0.000000408 0.000000716 -0.000004444 38 1 -0.000000411 0.000001597 0.000001911 39 1 -0.000000449 0.000002915 0.000000691 40 1 0.000000368 -0.000002166 -0.000000842 41 1 -0.000000485 0.000003330 0.000000579 42 1 0.000000022 -0.000003568 0.000003799 43 1 0.000000719 -0.000003779 -0.000002299 44 1 -0.000000878 0.000001089 0.000006591 45 1 0.000000486 -0.000002296 -0.000001896 46 1 -0.000000266 0.000002325 -0.000000592 47 1 0.000000197 -0.000000681 -0.000001338 48 1 -0.000000511 0.000003959 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006591 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000029 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 56 DE= -1.82D-11 DEPred=-5.86D-12 R= 3.10D+00 Trust test= 3.10D+00 RLast= 5.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00054 0.00240 0.00315 0.00330 0.00526 Eigenvalues --- 0.00703 0.00964 0.01392 0.01415 0.01473 Eigenvalues --- 0.01741 0.01755 0.01898 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02119 0.02130 Eigenvalues --- 0.02131 0.02145 0.02162 0.02167 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02271 0.02404 Eigenvalues --- 0.02445 0.02603 0.02927 0.03766 0.04469 Eigenvalues --- 0.04785 0.04905 0.05336 0.05506 0.05622 Eigenvalues --- 0.05623 0.05815 0.05859 0.06504 0.07125 Eigenvalues --- 0.07929 0.08289 0.08377 0.09402 0.12657 Eigenvalues --- 0.13873 0.15024 0.15586 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16028 Eigenvalues --- 0.16046 0.16079 0.16126 0.16360 0.17041 Eigenvalues --- 0.17849 0.18902 0.19574 0.20039 0.21979 Eigenvalues --- 0.22431 0.22761 0.23076 0.23962 0.23988 Eigenvalues --- 0.24119 0.24378 0.24855 0.24974 0.24999 Eigenvalues --- 0.25096 0.25598 0.25772 0.26162 0.26380 Eigenvalues --- 0.27718 0.28280 0.28767 0.28985 0.30544 Eigenvalues --- 0.30941 0.31782 0.32878 0.34323 0.34430 Eigenvalues --- 0.34544 0.34654 0.34717 0.34842 0.35158 Eigenvalues --- 0.35339 0.35435 0.35463 0.35538 0.35621 Eigenvalues --- 0.35662 0.35687 0.35708 0.35946 0.36114 Eigenvalues --- 0.36178 0.40770 0.41105 0.41440 0.41720 Eigenvalues --- 0.42107 0.42563 0.43950 0.44240 0.45186 Eigenvalues --- 0.45650 0.46248 0.46325 0.46935 0.47119 Eigenvalues --- 0.47199 0.48158 0.48797 0.49419 0.50653 Eigenvalues --- 0.51259 0.53063 0.53745 0.55041 0.59532 Eigenvalues --- 0.62119 0.63564 1.25656 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.19079410D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43314 0.56686 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 -0.00000 -0.00000 0.00000 -0.00000 3.25771 R3 2.57296 0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 0.00000 -0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 -0.00000 -0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 0.00000 0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 0.00000 0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 0.00000 0.00000 2.45666 R11 2.61750 0.00000 0.00000 -0.00000 0.00000 2.61750 R12 2.50763 0.00000 0.00000 -0.00000 0.00000 2.50763 R13 2.50967 0.00000 0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97109 0.00000 0.00000 -0.00000 0.00000 2.97109 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 0.00000 0.00000 -0.00000 0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06112 0.00000 -0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06593 0.00000 0.00000 -0.00000 0.00000 2.06593 R29 2.62246 -0.00000 -0.00000 0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 -0.00000 0.00000 2.63608 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59822 0.00000 0.00000 -0.00000 0.00000 2.59822 R33 2.78600 0.00000 0.00000 -0.00000 0.00000 2.78600 R34 2.62592 -0.00000 -0.00000 0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65945 0.00000 0.00000 -0.00000 0.00000 2.65945 R41 2.65831 0.00000 0.00000 -0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62211 -0.00000 -0.00000 0.00000 -0.00000 2.62211 R44 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R45 2.62405 0.00000 0.00000 -0.00000 0.00000 2.62405 R46 2.04681 0.00000 0.00000 -0.00000 0.00000 2.04681 R47 2.65833 -0.00000 -0.00000 0.00000 -0.00000 2.65833 R48 2.04914 -0.00000 -0.00000 0.00000 -0.00000 2.04914 R49 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R50 2.04942 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-3.08880 D43 1.10795 -0.00000 -0.00000 0.00000 0.00000 1.10795 D44 -0.99224 0.00000 -0.00000 0.00000 0.00000 -0.99224 D45 -0.97824 0.00000 -0.00000 0.00000 0.00000 -0.97824 D46 -3.06467 -0.00000 -0.00000 0.00000 0.00000 -3.06467 D47 1.11833 0.00000 -0.00000 0.00000 0.00000 1.11833 D48 -3.10255 -0.00000 -0.00000 0.00000 -0.00000 -3.10255 D49 0.04343 -0.00000 -0.00000 0.00000 -0.00000 0.04343 D50 1.12345 -0.00000 -0.00000 0.00000 -0.00000 1.12345 D51 -2.01376 -0.00000 -0.00000 0.00000 -0.00000 -2.01376 D52 -0.99249 0.00000 -0.00000 0.00000 -0.00000 -0.99249 D53 2.15349 0.00000 -0.00000 0.00000 -0.00000 2.15349 D54 1.12845 -0.00000 -0.00000 0.00000 0.00000 1.12845 D55 -0.97684 -0.00000 -0.00000 0.00000 0.00000 -0.97684 D56 -3.06317 -0.00000 -0.00000 0.00000 0.00000 -3.06317 D57 -1.08205 0.00000 -0.00000 0.00000 0.00000 -1.08205 D58 3.09585 0.00000 -0.00000 0.00000 0.00000 3.09585 D59 1.00952 0.00000 -0.00000 0.00000 0.00000 1.00952 D60 -3.12117 -0.00000 -0.00000 0.00000 -0.00000 -3.12117 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0.00297 D79 0.00185 -0.00000 -0.00000 0.00000 -0.00000 0.00185 D80 -3.13960 -0.00000 -0.00000 0.00000 -0.00000 -3.13960 D81 -0.00109 -0.00000 0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 0.00000 -0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 0.00000 -0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00032 0.00000 -0.00000 0.00000 0.00000 -0.00032 D86 -3.14020 -0.00000 -0.00000 -0.00000 -0.00000 -3.14020 D87 3.13991 0.00000 0.00000 0.00000 0.00000 3.13991 D88 0.00004 -0.00000 -0.00000 -0.00000 -0.00000 0.00004 D89 -3.09173 -0.00000 -0.00001 0.00000 -0.00001 -3.09174 D90 0.05040 -0.00000 -0.00001 0.00000 -0.00001 0.05038 D91 0.05128 -0.00000 -0.00001 0.00000 -0.00001 0.05126 D92 -3.08978 -0.00000 -0.00001 0.00000 -0.00001 -3.08980 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.14003 -0.00000 -0.00000 0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D98 -0.00207 0.00000 0.00000 -0.00000 0.00000 -0.00207 D99 -0.00193 0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 0.00000 -0.00000 0.00000 3.13819 D101 -3.13918 0.00000 -0.00000 0.00000 -0.00000 -3.13918 D102 0.00608 -0.00000 -0.00000 -0.00000 -0.00000 0.00608 D103 0.00189 0.00000 -0.00000 -0.00000 -0.00000 0.00189 D104 -3.13604 -0.00000 -0.00000 -0.00000 -0.00000 -3.13604 D105 3.13967 0.00000 0.00000 -0.00000 0.00000 3.13968 D106 -0.00032 -0.00000 0.00000 -0.00000 0.00000 -0.00032 D107 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D108 -3.14140 -0.00000 0.00000 -0.00000 0.00000 -3.14140 D109 -0.00112 -0.00000 0.00000 -0.00000 0.00000 -0.00112 D110 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D111 3.13687 0.00000 0.00000 0.00000 0.00000 3.13687 D112 -0.00293 0.00000 0.00000 0.00000 0.00000 -0.00293 D113 0.00015 -0.00000 -0.00000 -0.00000 -0.00000 0.00015 D114 -3.14067 -0.00000 -0.00000 -0.00000 -0.00000 -3.14067 D115 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14134 0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D119 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D120 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 0.00000 -0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14137 D123 3.14147 0.00000 -0.00000 0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-4.486930D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779946 2.571990 2 9 0 -3.577648 -1.138805 1.743284 3 9 0 -7.049569 -1.127801 -1.420188 4 8 0 -0.882454 0.273913 -1.280068 5 7 0 -2.121933 2.064591 0.711929 6 7 0 1.551453 -1.020813 0.240459 7 7 0 -1.799094 2.770805 -0.408039 8 7 0 -3.447304 3.818490 0.734075 9 7 0 8.667663 0.998204 -1.656488 10 6 0 -1.573596 -0.217641 -0.146268 11 6 0 -0.893231 -1.575708 0.259526 12 6 0 -1.442871 0.809694 1.014326 13 6 0 -3.058478 -0.466946 -0.481464 14 6 0 -0.817692 -2.546808 -0.933174 15 6 0 0.479780 -1.401763 0.870070 16 6 0 -3.987513 -0.910655 0.465091 17 6 0 -3.547714 -0.259663 -1.777328 18 6 0 2.665923 -0.992447 1.062473 19 6 0 -5.327038 -1.140314 0.184440 20 6 0 -4.884689 -0.476037 -2.111359 21 6 0 -3.104833 2.705826 1.373166 22 6 0 2.426155 -1.373418 2.361617 23 6 0 -5.752073 -0.912959 -1.118853 24 6 0 3.960955 -0.571666 0.497355 25 6 0 -2.625159 3.807579 -0.348057 26 6 0 5.140725 -0.578232 1.264591 27 6 0 4.032391 -0.149716 -0.842683 28 6 0 6.350645 -0.176125 0.717124 29 6 0 5.237582 0.254360 -1.401617 30 6 0 6.408256 0.244516 -0.624006 31 6 0 7.654127 0.659988 -1.193466 32 1 0 -1.532854 -2.017385 1.027977 33 1 0 -0.384378 1.023911 1.174685 34 1 0 -1.873930 0.421711 1.936102 35 1 0 -0.168617 -2.145206 -1.712305 36 1 0 -1.810703 -2.718069 -1.355574 37 1 0 -0.414632 -3.508506 -0.604762 38 1 0 -1.072457 1.231311 -1.347541 39 1 0 -2.850937 0.073429 -2.536657 40 1 0 -6.007282 -1.482455 0.954566 41 1 0 -5.250658 -0.312072 -3.118259 42 1 0 -3.526623 2.336867 2.297234 43 1 0 3.115651 -1.435946 3.190315 44 1 0 -2.626682 4.576437 -1.108212 45 1 0 5.120327 -0.902788 2.299032 46 1 0 3.127589 -0.142375 -1.438027 47 1 0 7.252190 -0.186763 1.319570 48 1 0 5.278697 0.578212 -2.435823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466412 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665611 4.289581 6.325958 0.000000 5 N 5.154575 3.666681 6.246510 2.951422 0.000000 6 N 2.575306 5.346034 8.760524 3.148368 4.820349 7 N 6.013320 4.803800 6.617481 2.799130 1.362825 8 N 7.242692 5.060659 6.487138 4.816560 2.198468 9 N 9.384243 12.886928 15.862129 9.584938 11.097836 10 C 3.910842 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742112 2.980822 6.412161 2.421853 1.458539 13 C 5.065558 2.381268 4.152919 2.433459 2.951269 14 C 3.921277 4.094296 6.409919 2.842709 5.066795 15 C 1.766468 4.158651 7.874734 3.047403 4.336995 16 C 5.269990 1.361551 3.602446 3.753688 3.520427 17 C 6.310294 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282285 10.028594 4.436456 5.691390 19 C 6.573571 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696656 21 C 6.043856 3.891238 6.169316 4.229990 1.347037 22 C 1.723907 6.040119 10.205475 5.188686 5.935190 23 C 7.538891 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661887 11.190080 5.228082 6.633055 25 C 7.157820 5.454142 6.714376 4.048761 2.101147 26 C 4.723135 8.749481 12.494532 6.593946 7.748299 27 C 4.999918 8.098038 11.140018 4.952420 6.722773 28 C 6.100979 10.027501 13.602924 7.517249 8.763870 29 C 6.319790 9.462536 12.364659 6.121274 7.868067 30 C 6.794778 10.355478 13.551023 7.320228 8.823918 31 C 8.222166 11.747890 14.813719 8.545746 10.058568 32 H 2.777856 2.337680 6.100739 3.316646 4.136354 33 H 3.336637 3.898413 7.469137 2.614649 2.077560 34 H 3.494424 2.318414 6.360260 3.368771 2.063773 35 H 4.399842 4.957362 6.961893 2.559010 5.235909 36 H 4.789112 3.901165 5.475294 3.133577 5.219700 37 H 3.803833 4.597116 7.096131 3.870606 5.975614 38 H 5.272896 4.631050 6.426239 0.978399 2.457066 39 H 6.527019 4.507274 4.507546 2.343957 3.879366 40 H 6.968254 2.577459 2.617555 5.860229 5.266531 41 H 8.408998 5.207403 2.604791 4.775304 5.487057 42 H 5.952663 3.519909 6.183389 4.903519 2.135528 43 H 2.455671 6.854374 11.166172 6.236408 6.769670 44 H 8.089814 6.457504 7.224790 4.645813 3.142778 45 H 4.452009 8.718907 12.727514 7.087169 7.985898 46 H 4.934351 7.488246 10.224771 4.034686 6.086912 47 H 6.797185 10.879858 14.592194 8.552355 9.659813 48 H 7.142858 9.942229 12.487118 6.275997 8.178446 6 7 8 9 10 6 N 0.000000 7 N 5.101283 0.000000 8 N 6.974962 2.262447 0.000000 9 N 7.636445 10.688954 12.666540 0.000000 10 C 3.249704 3.008352 4.536093 10.423168 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572231 12 C 3.593829 2.448668 3.626175 10.459049 1.555469 13 C 4.698873 3.474834 4.471430 11.875594 1.542526 14 C 3.052690 5.432856 7.086014 10.151958 2.572087 15 C 1.300006 4.923124 6.533876 8.898582 2.579039 16 C 5.544614 4.370891 4.767493 12.972985 2.584768 17 C 5.536453 3.757174 4.790465 12.280565 2.561106 18 C 1.385119 6.021698 7.786174 6.883047 4.476036 19 C 6.879757 5.300403 5.331532 14.276342 3.879307 20 C 6.873991 4.792096 5.348414 13.639888 3.858975 21 C 6.070573 2.209495 1.328061 12.275440 3.633183 22 C 2.321367 6.534395 8.006393 7.792701 4.860382 23 C 7.429728 5.449901 5.579598 14.555768 4.346155 24 C 2.464432 6.720864 8.614627 5.408941 5.583085 25 C 6.411226 1.326983 1.359063 11.710355 4.165201 26 C 3.758670 7.885101 9.662653 4.843258 6.870419 27 C 2.843776 6.536404 8.612703 4.844146 5.649486 28 C 4.896218 8.738915 10.580976 3.518758 7.971246 29 C 4.232024 7.538866 9.627640 3.519051 6.941962 30 C 5.092828 8.590074 10.571175 2.595956 8.009481 31 C 6.490290 9.717810 11.701851 1.164489 9.328329 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966668 2.749196 4.169571 9.484496 2.168089 34 H 4.085258 3.319464 3.931728 11.151871 2.198917 35 H 2.834816 5.341042 7.231890 9.378912 2.853410 36 H 4.090487 5.570071 7.054906 11.121933 2.787612 37 H 3.281539 6.433131 8.042043 10.193363 3.518978 38 H 3.805090 1.944404 4.082465 9.747807 1.947731 39 H 5.318907 3.593497 5.007875 11.589135 2.725854 40 H 7.606415 6.136429 5.890851 15.110437 4.740165 41 H 7.619187 5.363088 5.929090 14.056076 4.728893 42 H 6.425823 3.239007 2.155218 12.888932 4.038629 43 H 3.364625 7.402677 8.758686 7.761535 5.882694 44 H 7.113715 2.106051 2.154512 11.860295 5.001750 45 H 4.121713 8.288662 9.906759 5.643005 7.159436 46 H 2.464381 5.815471 7.977199 5.660483 4.876007 47 H 5.861614 9.677684 11.439581 3.502090 8.946738 48 H 4.859188 7.682089 9.833145 3.502692 7.268381 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831437 4.512417 17 C 3.595417 3.656121 1.400564 3.660143 4.953162 18 C 3.694928 4.486894 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854018 5.852998 20 C 4.770965 4.823808 2.447792 4.713457 6.206723 21 C 4.945999 2.546802 3.675362 6.175790 5.474928 22 C 3.934213 4.642255 6.243878 4.770224 2.452324 23 C 5.093870 5.107564 2.803684 5.201160 6.559782 24 C 4.962639 5.601495 7.088123 5.364985 3.598132 25 C 5.687575 3.498745 4.298504 6.632310 6.185607 26 C 6.197881 6.732957 8.383795 6.648924 4.749553 27 C 5.245004 5.860669 7.107147 5.410872 4.137896 28 C 7.392021 7.861238 9.489615 7.728433 5.999387 29 C 6.610251 7.125562 8.378042 6.688222 5.526299 30 C 7.576646 8.040134 9.494501 7.752509 6.331613 31 C 8.953594 9.362272 10.795223 9.062174 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162504 35 H 2.176583 4.217781 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454339 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809302 3.776283 39 H 3.790898 3.890272 2.135157 3.683868 4.987550 40 H 5.161908 5.107971 3.433495 5.623901 6.488115 41 H 5.656269 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975134 6.451677 5.662634 43 H 4.967916 5.527924 7.248503 5.805890 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021580 45 H 6.385553 6.903524 8.649508 6.957732 4.881146 46 H 4.593814 5.273479 6.267997 4.647732 3.731523 47 H 8.330711 8.757293 10.470535 8.704462 6.895202 48 H 7.070853 7.558875 8.626724 7.013533 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680701 6.871006 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762592 1.394954 8.206804 2.430562 0.000000 21 C 3.831796 4.349239 6.861149 4.598267 5.043219 22 C 6.704186 7.352443 1.374919 8.056454 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955759 7.851855 1.474287 9.310644 9.222795 25 C 4.977847 4.408671 7.281854 5.662628 5.154036 26 C 9.169211 9.211065 2.517354 10.538345 10.579055 27 C 8.161383 7.638301 2.491395 9.467586 9.012788 28 C 10.367284 10.208172 3.789832 11.729523 11.589780 29 C 9.483894 8.808337 3.773553 10.773667 10.173376 30 C 10.516300 10.035222 4.287114 11.844343 11.413239 31 C 11.863622 11.254683 5.718565 13.177646 12.623589 32 H 2.750826 3.875433 4.322200 3.984550 4.844170 33 H 4.150742 4.513163 3.658227 5.485831 5.770679 34 H 2.899363 4.129816 4.834598 4.175188 5.123725 35 H 4.566086 3.870116 4.130721 5.587196 5.018636 36 H 3.364531 3.039546 5.372606 4.150370 3.879086 37 H 4.545206 4.663271 4.312776 5.510255 5.607773 38 H 4.046134 2.921406 4.972801 5.106175 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687706 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757069 4.831611 7.138389 4.449290 5.403005 43 H 7.626121 8.394138 2.219608 8.966698 9.645445 44 H 5.868162 4.968287 7.983483 6.453225 5.624269 45 H 9.290649 9.600274 2.749767 10.661865 10.942304 46 H 7.405187 6.684950 2.681093 8.666545 8.047441 47 H 11.295357 11.235391 4.663590 12.666284 12.615815 48 H 9.823170 8.890510 4.640218 11.058966 10.223068 21 22 23 24 25 21 C 0.000000 22 C 6.943277 0.000000 23 C 5.129683 8.899950 0.000000 24 C 7.838007 2.544384 9.852488 0.000000 25 C 2.099180 7.726632 5.714473 7.954207 0.000000 26 C 8.876150 3.033921 11.155532 1.407321 9.063384 27 C 8.000254 3.787476 9.818073 1.406715 7.760658 28 C 9.906669 4.420350 12.263341 2.432154 9.877731 29 C 9.127157 4.971490 11.055094 2.432734 8.692413 30 C 10.027243 5.233429 12.225311 2.812986 9.714636 31 C 11.248478 6.641163 13.498368 4.244452 10.783588 32 H 4.989889 4.226943 4.861116 5.705576 6.084144 33 H 3.204544 3.880089 6.150117 4.678307 3.884412 34 H 2.655033 4.679133 5.114107 6.091196 4.152810 35 H 6.455540 4.891353 5.748531 4.940849 6.582661 36 H 6.208013 5.794528 4.341528 6.430585 6.653008 37 H 7.054594 4.629046 5.957301 5.383813 7.647054 38 H 3.702295 5.725622 5.152571 5.655935 3.169702 39 H 4.720242 7.343987 3.376347 7.484867 4.334146 40 H 5.112840 8.550705 2.165300 10.020196 6.412492 41 H 5.821097 9.491520 2.147115 9.899185 5.615941 42 H 1.080713 7.014694 5.213794 8.231826 3.158037 43 H 7.690950 1.079840 9.873144 2.951873 8.542338 44 H 3.144049 8.542345 6.316775 8.513387 1.081193 45 H 9.029539 2.735685 11.396979 2.167909 9.443898 46 H 7.406628 4.055215 8.918749 2.150463 7.062881 47 H 10.753504 5.077856 13.250816 3.414150 10.784144 48 H 9.450857 5.912806 11.208741 3.414995 8.789682 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431466 32 H 6.831091 6.161129 8.101631 7.543378 8.420598 33 H 5.753408 4.995500 6.856383 6.231852 7.069839 34 H 7.117317 6.552313 8.335884 7.857606 8.670649 35 H 6.285413 4.731457 7.230503 5.922958 7.081696 36 H 7.730880 6.403221 8.795746 7.649560 8.767176 37 H 6.553088 5.578000 7.656443 6.836787 7.786998 38 H 6.978632 5.312400 7.832379 6.385449 7.580128 39 H 8.873601 7.092217 9.763118 8.169773 9.456223 40 H 11.188914 10.285978 12.429049 11.619600 12.634077 41 H 11.281004 9.559268 12.219611 10.642880 11.935718 42 H 9.202558 8.554582 10.313696 9.738051 10.564725 43 H 2.923185 4.331267 4.262513 5.333439 5.311709 44 H 9.619429 8.170084 10.320422 8.978479 10.031456 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387976 3.254229 0.000000 34 H 10.031692 2.624921 1.777967 0.000000 35 H 8.326682 3.063760 4.292385 4.775775 0.000000 36 H 10.050898 2.499894 4.736985 4.549433 1.775352 37 H 9.100977 2.477841 4.869307 4.902259 1.773630 38 H 8.746623 4.050811 2.622612 3.475646 3.514377 39 H 10.606817 4.337679 4.556467 4.591450 3.577253 40 H 13.994221 4.506889 6.160144 4.655520 6.453019 41 H 13.083700 5.824210 6.625323 6.122686 5.582493 42 H 11.832417 4.954356 3.585760 2.555315 6.887786 43 H 6.648928 5.159688 4.729044 5.469905 5.943496 44 H 11.001858 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864600 5.939538 7.127808 6.753322 46 H 4.603601 5.596121 4.529945 6.059549 3.866721 47 H 2.682143 8.978485 7.733298 9.167138 8.252038 48 H 2.681941 8.070456 6.730886 8.384407 6.133001 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842553 0.000000 39 H 3.204607 4.743212 2.432627 0.000000 40 H 4.947198 6.149319 6.084136 4.957008 0.000000 41 H 4.552930 6.318386 4.793207 2.499107 4.304669 42 H 6.468367 7.230108 4.530957 5.380167 4.748015 43 H 6.824801 5.582205 6.726562 8.406937 9.393011 44 H 7.344170 8.397198 3.696317 4.729463 7.238348 45 H 8.043045 6.771821 7.496830 9.374324 11.223516 46 H 5.570254 4.957065 4.419909 6.082461 9.537620 47 H 9.782634 8.574216 8.855742 10.817179 13.327627 48 H 7.892527 7.243482 6.476732 8.145914 11.963043 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.691002 0.000000 44 H 5.901107 4.174042 9.359512 0.000000 45 H 11.715517 9.233912 2.257736 10.082032 0.000000 46 H 8.546754 8.023551 4.805728 7.449000 4.302888 47 H 13.267676 11.113386 4.708620 11.232734 2.452932 48 H 10.588940 10.150288 6.355236 8.957866 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2516775774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1897. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1897. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 594. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 3 cycles NFock= 3 Conv=0.69D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000714 -0.000003301 -0.000002344 2 9 0.000000446 -0.000002851 -0.000000775 3 9 -0.000000092 0.000000818 -0.000000198 4 8 -0.000000266 0.000001552 0.000000643 5 7 -0.000000207 -0.000001242 0.000003193 6 7 0.000000153 -0.000000102 -0.000001515 7 7 -0.000000511 0.000000194 0.000004167 8 7 -0.000000504 -0.000001461 0.000005781 9 7 -0.000000538 0.000003414 0.000000050 10 6 -0.000000031 -0.000000043 0.000000106 11 6 0.000000245 -0.000000493 -0.000001835 12 6 0.000000015 -0.000001528 0.000001433 13 6 -0.000000032 0.000000153 0.000000019 14 6 0.000000209 0.000001092 -0.000003111 15 6 0.000000387 -0.000001091 -0.000001813 16 6 0.000000197 -0.000001212 -0.000000470 17 6 -0.000000252 0.000001804 0.000000402 18 6 0.000000232 -0.000001056 -0.000001591 19 6 0.000000195 -0.000001046 -0.000000499 20 6 -0.000000295 0.000002051 0.000000304 21 6 -0.000000104 -0.000002361 0.000004179 22 6 0.000000577 -0.000002794 -0.000002061 23 6 -0.000000049 0.000000609 -0.000000103 24 6 0.000000146 -0.000000098 -0.000001266 25 6 -0.000000596 0.000000054 0.000005543 26 6 0.000000359 -0.000000924 -0.000001462 27 6 -0.000000145 0.000001706 -0.000000815 28 6 0.000000129 -0.000000037 -0.000001133 29 6 -0.000000297 0.000002613 -0.000000446 30 6 -0.000000235 0.000001718 -0.000000553 31 6 -0.000000068 0.000002771 -0.000000389 32 1 0.000000458 -0.000001606 -0.000002281 33 1 0.000000029 -0.000001634 0.000001540 34 1 0.000000257 -0.000002850 0.000000985 35 1 0.000000019 0.000002219 -0.000002681 36 1 0.000000168 0.000001508 -0.000003165 37 1 0.000000408 0.000000717 -0.000004443 38 1 -0.000000411 0.000001596 0.000001919 39 1 -0.000000446 0.000002913 0.000000693 40 1 0.000000367 -0.000002165 -0.000000839 41 1 -0.000000485 0.000003328 0.000000579 42 1 0.000000021 -0.000003570 0.000003802 43 1 0.000000720 -0.000003775 -0.000002302 44 1 -0.000000877 0.000001081 0.000006595 45 1 0.000000501 -0.000002305 -0.000001921 46 1 -0.000000244 0.000002344 -0.000000585 47 1 0.000000233 -0.000000693 -0.000001337 48 1 -0.000000500 0.000003986 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006595 RMS 0.000001803 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 0.000000019 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 57 DE= 1.14D-11 DEPred=-4.49D-12 R=-2.53D+00 Trust test=-2.53D+00 RLast= 2.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00055 0.00239 0.00291 0.00332 0.00519 Eigenvalues --- 0.00704 0.00964 0.01388 0.01422 0.01475 Eigenvalues --- 0.01742 0.01765 0.01902 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02119 0.02130 Eigenvalues --- 0.02132 0.02145 0.02162 0.02167 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02272 0.02402 Eigenvalues --- 0.02445 0.02600 0.02932 0.03771 0.04465 Eigenvalues --- 0.04785 0.04905 0.05337 0.05504 0.05599 Eigenvalues --- 0.05622 0.05796 0.05867 0.06507 0.07122 Eigenvalues --- 0.07966 0.08283 0.08380 0.09400 0.12596 Eigenvalues --- 0.13938 0.14951 0.15524 0.15991 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16027 Eigenvalues --- 0.16048 0.16078 0.16126 0.16372 0.17052 Eigenvalues --- 0.17839 0.18876 0.19496 0.20054 0.21975 Eigenvalues --- 0.22427 0.22749 0.22995 0.23916 0.23985 Eigenvalues --- 0.24139 0.24370 0.24855 0.24958 0.24993 Eigenvalues --- 0.25095 0.25597 0.25773 0.26162 0.26376 Eigenvalues --- 0.27743 0.28290 0.28807 0.28997 0.30500 Eigenvalues --- 0.31121 0.31833 0.33291 0.34299 0.34430 Eigenvalues --- 0.34543 0.34669 0.34715 0.34845 0.35149 Eigenvalues --- 0.35365 0.35436 0.35463 0.35539 0.35623 Eigenvalues --- 0.35667 0.35688 0.35750 0.35945 0.36130 Eigenvalues --- 0.36269 0.40777 0.41161 0.41430 0.41610 Eigenvalues --- 0.42107 0.42556 0.43952 0.44347 0.45257 Eigenvalues --- 0.45649 0.46230 0.46303 0.46970 0.47121 Eigenvalues --- 0.47208 0.48164 0.48814 0.49464 0.50534 Eigenvalues --- 0.51260 0.53042 0.53742 0.55043 0.59581 Eigenvalues --- 0.62397 0.63625 1.25613 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.20729843D-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: 0.89224 0.10776 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 -0.00000 0.00000 0.00000 2.61750 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50967 0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 0.00000 -0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 0.00000 -0.00000 0.00000 0.00000 2.06593 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 -0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 0.00000 -0.00000 0.00000 0.00000 2.59822 R33 2.78600 0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 0.00000 -0.00000 0.00000 0.00000 2.65945 R41 2.65831 0.00000 -0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 0.00000 2.04316 R43 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R44 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R45 2.62405 0.00000 -0.00000 0.00000 0.00000 2.62405 R46 2.04681 0.00000 -0.00000 0.00000 0.00000 2.04681 R47 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 0.00000 0.00000 0.00000 0.00000 2.70508 A1 1.55793 0.00000 -0.00000 0.00000 0.00000 1.55793 A2 1.87564 0.00000 -0.00000 0.00000 0.00000 1.87564 A3 2.10127 -0.00000 -0.00000 -0.00000 -0.00000 2.10127 A4 1.90665 0.00000 -0.00000 -0.00000 -0.00000 1.90665 A5 2.27512 0.00000 0.00000 0.00000 0.00000 2.27512 A6 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A7 1.79287 0.00000 0.00000 0.00000 0.00000 1.79287 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93049 0.00000 -0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91033 -0.00000 -0.00000 0.00000 0.00000 1.91033 A14 1.92814 0.00000 -0.00000 0.00000 0.00000 1.92814 A15 1.94555 -0.00000 -0.00000 0.00000 0.00000 1.94555 A16 1.97973 0.00000 0.00000 -0.00000 -0.00000 1.97973 A17 1.85175 0.00000 0.00000 0.00000 0.00000 1.85175 A18 1.91836 -0.00000 -0.00000 -0.00000 -0.00000 1.91836 A19 1.89485 0.00000 -0.00000 0.00000 0.00000 1.89485 A20 1.86906 -0.00000 -0.00000 0.00000 0.00000 1.86906 A21 1.95458 -0.00000 0.00000 0.00000 0.00000 1.95458 A22 1.88916 0.00000 0.00000 0.00000 0.00000 1.88916 A23 1.87310 0.00000 0.00000 0.00000 0.00000 1.87310 A24 1.89722 -0.00000 0.00000 -0.00000 -0.00000 1.89722 A25 1.94226 0.00000 -0.00000 0.00000 -0.00000 1.94226 A26 1.90639 -0.00000 -0.00000 -0.00000 -0.00000 1.90639 A27 2.14559 0.00000 0.00000 0.00000 0.00000 2.14559 A28 2.10994 -0.00000 -0.00000 -0.00000 -0.00000 2.10994 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A31 1.93231 -0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91789 0.00000 -0.00000 0.00000 0.00000 1.91789 A33 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A36 1.97867 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.199625D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779949 2.571990 2 9 0 -3.577649 -1.138804 1.743284 3 9 0 -7.049569 -1.127800 -1.420188 4 8 0 -0.882454 0.273911 -1.280068 5 7 0 -2.121931 2.064591 0.711929 6 7 0 1.551452 -1.020814 0.240459 7 7 0 -1.799092 2.770804 -0.408041 8 7 0 -3.447301 3.818491 0.734073 9 7 0 8.667661 0.998208 -1.656488 10 6 0 -1.573596 -0.217642 -0.146268 11 6 0 -0.893231 -1.575709 0.259527 12 6 0 -1.442871 0.809693 1.014326 13 6 0 -3.058478 -0.466947 -0.481464 14 6 0 -0.817692 -2.546809 -0.933173 15 6 0 0.479780 -1.401764 0.870070 16 6 0 -3.987514 -0.910655 0.465091 17 6 0 -3.547713 -0.259664 -1.777328 18 6 0 2.665922 -0.992448 1.062473 19 6 0 -5.327038 -1.140313 0.184440 20 6 0 -4.884689 -0.476038 -2.111359 21 6 0 -3.104830 2.705827 1.373165 22 6 0 2.426155 -1.373420 2.361617 23 6 0 -5.752073 -0.912958 -1.118853 24 6 0 3.960954 -0.571666 0.497355 25 6 0 -2.625156 3.807579 -0.348059 26 6 0 5.140725 -0.578234 1.264590 27 6 0 4.032389 -0.149713 -0.842682 28 6 0 6.350645 -0.176126 0.717123 29 6 0 5.237580 0.254364 -1.401616 30 6 0 6.408255 0.244518 -0.624006 31 6 0 7.654125 0.659991 -1.193466 32 1 0 -1.532855 -2.017385 1.027978 33 1 0 -0.384377 1.023910 1.174685 34 1 0 -1.873930 0.421711 1.936102 35 1 0 -0.168617 -2.145208 -1.712304 36 1 0 -1.810703 -2.718070 -1.355573 37 1 0 -0.414633 -3.508507 -0.604760 38 1 0 -1.072456 1.231309 -1.347541 39 1 0 -2.850936 0.073428 -2.536657 40 1 0 -6.007283 -1.482453 0.954566 41 1 0 -5.250658 -0.312073 -3.118259 42 1 0 -3.526621 2.336869 2.297233 43 1 0 3.115651 -1.435948 3.190315 44 1 0 -2.626679 4.576436 -1.108214 45 1 0 5.120328 -0.902792 2.299031 46 1 0 3.127587 -0.142371 -1.438025 47 1 0 7.252190 -0.186765 1.319569 48 1 0 5.278694 0.578218 -2.435821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466414 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665611 4.289581 6.325958 0.000000 5 N 5.154576 3.666681 6.246511 2.951421 0.000000 6 N 2.575306 5.346034 8.760523 3.148367 4.820348 7 N 6.013321 4.803800 6.617481 2.799130 1.362825 8 N 7.242694 5.060660 6.487139 4.816560 2.198468 9 N 9.384243 12.886928 15.862127 9.584936 11.097832 10 C 3.910842 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742113 2.980822 6.412161 2.421853 1.458539 13 C 5.065559 2.381268 4.152919 2.433459 2.951269 14 C 3.921276 4.094296 6.409919 2.842709 5.066795 15 C 1.766468 4.158651 7.874734 3.047403 4.336995 16 C 5.269991 1.361551 3.602445 3.753688 3.520428 17 C 6.310295 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282285 10.028594 4.436455 5.691389 19 C 6.573572 2.343152 2.354167 4.888676 4.563153 20 C 7.452724 4.123820 2.364153 4.155882 4.696656 21 C 6.043857 3.891238 6.169318 4.229990 1.347036 22 C 1.723907 6.040120 10.205476 5.188686 5.935191 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661887 11.190080 5.228081 6.633053 25 C 7.157822 5.454143 6.714377 4.048761 2.101147 26 C 4.723135 8.749482 12.494532 6.593945 7.748299 27 C 4.999918 8.098037 11.140017 4.952418 6.722769 28 C 6.100979 10.027501 13.602923 7.517248 8.763868 29 C 6.319790 9.462536 12.364658 6.121272 7.868062 30 C 6.794779 10.355478 13.551022 7.320226 8.823914 31 C 8.222167 11.747890 14.813718 8.545744 10.058564 32 H 2.777856 2.337681 6.100739 3.316646 4.136354 33 H 3.336638 3.898413 7.469137 2.614649 2.077560 34 H 3.494426 2.318415 6.360260 3.368771 2.063773 35 H 4.399842 4.957362 6.961893 2.559009 5.235909 36 H 4.789111 3.901165 5.475294 3.133577 5.219700 37 H 3.803832 4.597116 7.096131 3.870606 5.975614 38 H 5.272897 4.631050 6.426239 0.978399 2.457066 39 H 6.527019 4.507273 4.507546 2.343957 3.879366 40 H 6.968256 2.577459 2.617555 5.860229 5.266531 41 H 8.408998 5.207403 2.604791 4.775304 5.487057 42 H 5.952665 3.519911 6.183390 4.903519 2.135528 43 H 2.455671 6.854375 11.166172 6.236408 6.769671 44 H 8.089815 6.457504 7.224790 4.645813 3.142778 45 H 4.452009 8.718908 12.727515 7.087169 7.985899 46 H 4.934351 7.488244 10.224769 4.034683 6.086906 47 H 6.797186 10.879859 14.592194 8.552354 9.659813 48 H 7.142858 9.942228 12.487117 6.275995 8.178441 6 7 8 9 10 6 N 0.000000 7 N 5.101281 0.000000 8 N 6.974960 2.262447 0.000000 9 N 7.636445 10.688950 12.666535 0.000000 10 C 3.249703 3.008351 4.536093 10.423167 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572231 12 C 3.593828 2.448668 3.626175 10.459046 1.555469 13 C 4.698873 3.474834 4.471431 11.875593 1.542526 14 C 3.052691 5.432855 7.086015 10.151959 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544614 4.370891 4.767494 12.972984 2.584768 17 C 5.536452 3.757174 4.790466 12.280563 2.561106 18 C 1.385119 6.021697 7.786173 6.883047 4.476036 19 C 6.879757 5.300403 5.331534 14.276341 3.879307 20 C 6.873990 4.792096 5.348416 13.639887 3.858975 21 C 6.070572 2.209495 1.328061 12.275436 3.633183 22 C 2.321367 6.534395 8.006393 7.792701 4.860383 23 C 7.429728 5.449901 5.579599 14.555767 4.346155 24 C 2.464433 6.720862 8.614625 5.408941 5.583084 25 C 6.411224 1.326983 1.359063 11.710349 4.165201 26 C 3.758670 7.885100 9.662651 4.843258 6.870419 27 C 2.843776 6.536399 8.612698 4.844146 5.649485 28 C 4.896219 8.738913 10.580974 3.518758 7.971246 29 C 4.232024 7.538861 9.627634 3.519051 6.941960 30 C 5.092828 8.590070 10.571171 2.595956 8.009480 31 C 6.490290 9.717806 11.701846 1.164489 9.328328 32 H 3.335609 5.005975 6.148898 10.970446 2.149323 33 H 2.966667 2.749196 4.169571 9.484493 2.168089 34 H 4.085257 3.319464 3.931728 11.151870 2.198917 35 H 2.834817 5.341041 7.231890 9.378913 2.853410 36 H 4.090488 5.570071 7.054907 11.121934 2.787612 37 H 3.281540 6.433131 8.042043 10.193365 3.518978 38 H 3.805089 1.944404 4.082465 9.747804 1.947731 39 H 5.318906 3.593497 5.007876 11.589133 2.725854 40 H 7.606414 6.136429 5.890852 15.110436 4.740165 41 H 7.619187 5.363088 5.929091 14.056074 4.728893 42 H 6.425822 3.239006 2.155218 12.888928 4.038630 43 H 3.364625 7.402677 8.758687 7.761536 5.882695 44 H 7.113713 2.106051 2.154513 11.860288 5.001750 45 H 4.121713 8.288662 9.906759 5.643005 7.159437 46 H 2.464381 5.815464 7.977192 5.660483 4.876005 47 H 5.861614 9.677683 11.439580 3.502090 8.946738 48 H 4.859188 7.682082 9.833137 3.502692 7.268378 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831437 4.512417 17 C 3.595417 3.656121 1.400564 3.660143 4.953162 18 C 3.694928 4.486893 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854018 5.852998 20 C 4.770965 4.823808 2.447792 4.713457 6.206723 21 C 4.945999 2.546802 3.675362 6.175790 5.474928 22 C 3.934213 4.642256 6.243878 4.770223 2.452324 23 C 5.093870 5.107564 2.803684 5.201160 6.559782 24 C 4.962639 5.601494 7.088123 5.364985 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197882 6.732957 8.383795 6.648924 4.749553 27 C 5.245004 5.860667 7.107146 5.410874 4.137896 28 C 7.392021 7.861238 9.489615 7.728433 5.999387 29 C 6.610251 7.125559 8.378040 6.688224 5.526299 30 C 7.576646 8.040132 9.494500 7.752510 6.331613 31 C 8.953595 9.362270 10.795222 9.062175 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217781 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718192 1.092622 3.454339 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809302 3.776283 39 H 3.790898 3.890272 2.135157 3.683868 4.987550 40 H 5.161908 5.107971 3.433495 5.623901 6.488115 41 H 5.656269 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662634 43 H 4.967916 5.527925 7.248503 5.805890 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385554 6.903525 8.649508 6.957731 4.881147 46 H 4.593814 5.273475 6.267995 4.647734 3.731523 47 H 8.330711 8.757293 10.470535 8.704462 6.895202 48 H 7.070853 7.558871 8.626721 7.013535 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680701 6.871005 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762591 1.394954 8.206803 2.430562 0.000000 21 C 3.831797 4.349240 6.861148 4.598268 5.043220 22 C 6.704186 7.352444 1.374919 8.056454 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955759 7.851854 1.474287 9.310643 9.222794 25 C 4.977847 4.408672 7.281852 5.662629 5.154036 26 C 9.169212 9.211065 2.517354 10.538346 10.579055 27 C 8.161382 7.638299 2.491395 9.467585 9.012786 28 C 10.367284 10.208171 3.789832 11.729523 11.589779 29 C 9.483893 8.808335 3.773553 10.773665 10.173374 30 C 10.516300 10.035221 4.287114 11.844343 11.413238 31 C 11.863621 11.254681 5.718565 13.177645 12.623587 32 H 2.750826 3.875433 4.322200 3.984550 4.844170 33 H 4.150742 4.513163 3.658226 5.485831 5.770679 34 H 2.899363 4.129816 4.834597 4.175188 5.123726 35 H 4.566086 3.870116 4.130721 5.587196 5.018636 36 H 3.364531 3.039546 5.372606 4.150370 3.879086 37 H 4.545206 4.663271 4.312777 5.510255 5.607773 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687706 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831612 7.138388 4.449292 5.403007 43 H 7.626122 8.394138 2.219608 8.966699 9.645446 44 H 5.868162 4.968288 7.983482 6.453226 5.624269 45 H 9.290650 9.600274 2.749768 10.661866 10.942305 46 H 7.405186 6.684947 2.681093 8.666544 8.047439 47 H 11.295357 11.235390 4.663590 12.666284 12.615814 48 H 9.823169 8.890508 4.640219 11.058964 10.223066 21 22 23 24 25 21 C 0.000000 22 C 6.943277 0.000000 23 C 5.129684 8.899951 0.000000 24 C 7.838004 2.544384 9.852488 0.000000 25 C 2.099180 7.726633 5.714474 7.954204 0.000000 26 C 8.876149 3.033921 11.155532 1.407321 9.063383 27 C 8.000249 3.787476 9.818071 1.406715 7.760652 28 C 9.906667 4.420350 12.263341 2.432154 9.877729 29 C 9.127151 4.971490 11.055093 2.432734 8.692407 30 C 10.027239 5.233430 12.225310 2.812986 9.714632 31 C 11.248474 6.641163 13.498367 4.244452 10.783582 32 H 4.989889 4.226943 4.861116 5.705576 6.084144 33 H 3.204544 3.880090 6.150117 4.678306 3.884411 34 H 2.655033 4.679134 5.114107 6.091195 4.152810 35 H 6.455541 4.891353 5.748531 4.940849 6.582661 36 H 6.208014 5.794528 4.341528 6.430585 6.653008 37 H 7.054594 4.629046 5.957301 5.383814 7.647054 38 H 3.702295 5.725623 5.152572 5.655933 3.169702 39 H 4.720242 7.343987 3.376347 7.484866 4.334146 40 H 5.112842 8.550706 2.165300 10.020196 6.412492 41 H 5.821098 9.491520 2.147115 9.899184 5.615941 42 H 1.080713 7.014695 5.213796 8.231824 3.158037 43 H 7.690951 1.079840 9.873145 2.951873 8.542338 44 H 3.144050 8.542345 6.316776 8.513385 1.081193 45 H 9.029540 2.735686 11.396980 2.167909 9.443898 46 H 7.406622 4.055215 8.918747 2.150463 7.062874 47 H 10.753503 5.077856 13.250816 3.414150 10.784143 48 H 9.450850 5.912806 11.208739 3.414996 8.789674 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831091 6.161129 8.101632 7.543379 8.420598 33 H 5.753408 4.995497 6.856382 6.231849 7.069837 34 H 7.117317 6.552310 8.335883 7.857604 8.670648 35 H 6.285413 4.731459 7.230504 5.922959 7.081697 36 H 7.730880 6.403222 8.795747 7.649561 8.767177 37 H 6.553089 5.578003 7.656443 6.836789 7.787000 38 H 6.978632 5.312396 7.832378 6.385445 7.580125 39 H 8.873601 7.092215 9.763117 8.169771 9.456221 40 H 11.188915 10.285977 12.429049 11.619599 12.634077 41 H 11.281004 9.559267 12.219610 10.642878 11.935717 42 H 9.202558 8.554578 10.313694 9.738046 10.564721 43 H 2.923186 4.331267 4.262513 5.333439 5.311709 44 H 9.619427 8.170079 10.320419 8.978472 10.031451 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387974 3.254228 0.000000 34 H 10.031690 2.624922 1.777967 0.000000 35 H 8.326683 3.063760 4.292385 4.775775 0.000000 36 H 10.050899 2.499894 4.736985 4.549434 1.775352 37 H 9.100979 2.477841 4.869307 4.902259 1.773630 38 H 8.746621 4.050811 2.622612 3.475646 3.514377 39 H 10.606816 4.337679 4.556467 4.591450 3.577253 40 H 13.994220 4.506889 6.160144 4.655520 6.453019 41 H 13.083699 5.824211 6.625323 6.122687 5.582493 42 H 11.832413 4.954357 3.585760 2.555315 6.887786 43 H 6.648929 5.159688 4.729045 5.469906 5.943496 44 H 11.001852 7.016997 4.781212 5.205404 7.182443 45 H 4.589113 6.864600 5.939539 7.127810 6.753322 46 H 4.603601 5.596121 4.529941 6.059546 3.866723 47 H 2.682143 8.978486 7.733297 9.167138 8.252038 48 H 2.681941 8.070456 6.730882 8.384404 6.133003 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842552 0.000000 39 H 3.204607 4.743212 2.432627 0.000000 40 H 4.947198 6.149319 6.084136 4.957008 0.000000 41 H 4.552930 6.318386 4.793207 2.499107 4.304669 42 H 6.468368 7.230108 4.530957 5.380168 4.748017 43 H 6.824801 5.582204 6.726563 8.406937 9.393012 44 H 7.344170 8.397198 3.696317 4.729463 7.238348 45 H 8.043044 6.771820 7.496830 9.374323 11.223517 46 H 5.570255 4.957068 4.419904 6.082459 9.537619 47 H 9.782634 8.574216 8.855741 10.817178 13.327628 48 H 7.892529 7.243485 6.476727 8.145911 11.963042 41 42 43 44 45 41 H 0.000000 42 H 6.270307 0.000000 43 H 10.538327 7.691003 0.000000 44 H 5.901107 4.174042 9.359512 0.000000 45 H 11.715517 9.233913 2.257736 10.082033 0.000000 46 H 8.546752 8.023545 4.805728 7.448993 4.302888 47 H 13.267676 11.113385 4.708620 11.232732 2.452932 48 H 10.588937 10.150282 6.355236 8.957857 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690366 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2516814065 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1350 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1637 723. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 1 cycles NFock= 1 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000640 -0.000003281 -0.000002384 2 9 0.000000453 -0.000002857 -0.000000814 3 9 -0.000000080 0.000000806 -0.000000194 4 8 -0.000000267 0.000001566 0.000000628 5 7 -0.000000167 -0.000001262 0.000003176 6 7 0.000000221 -0.000000149 -0.000001477 7 7 -0.000000470 0.000000343 0.000004089 8 7 -0.000000490 -0.000001519 0.000005725 9 7 -0.000000307 0.000003452 -0.000000048 10 6 0.000000004 -0.000000067 0.000000095 11 6 0.000000291 -0.000000500 -0.000001803 12 6 0.000000052 -0.000001586 0.000001431 13 6 -0.000000015 0.000000180 0.000000012 14 6 0.000000211 0.000001102 -0.000003099 15 6 0.000000261 -0.000001111 -0.000001772 16 6 0.000000224 -0.000001222 -0.000000362 17 6 -0.000000276 0.000001823 0.000000360 18 6 0.000000415 -0.000000998 -0.000001649 19 6 0.000000187 -0.000001071 -0.000000490 20 6 -0.000000289 0.000002063 0.000000302 21 6 -0.000000221 -0.000002303 0.000004235 22 6 0.000000583 -0.000002749 -0.000002124 23 6 -0.000000078 0.000000616 -0.000000152 24 6 0.000000168 -0.000000073 -0.000001314 25 6 -0.000000609 0.000000016 0.000005594 26 6 0.000000200 -0.000000891 -0.000001521 27 6 -0.000000094 0.000001650 -0.000000690 28 6 0.000000134 0.000000018 -0.000001215 29 6 -0.000000234 0.000002555 -0.000000375 30 6 -0.000000072 0.000001780 -0.000000688 31 6 -0.000000594 0.000002617 -0.000000149 32 1 0.000000457 -0.000001602 -0.000002292 33 1 0.000000027 -0.000001624 0.000001538 34 1 0.000000245 -0.000002861 0.000000995 35 1 0.000000019 0.000002222 -0.000002684 36 1 0.000000162 0.000001503 -0.000003171 37 1 0.000000407 0.000000719 -0.000004448 38 1 -0.000000426 0.000001598 0.000001943 39 1 -0.000000450 0.000002922 0.000000696 40 1 0.000000365 -0.000002177 -0.000000834 41 1 -0.000000484 0.000003332 0.000000590 42 1 0.000000020 -0.000003584 0.000003802 43 1 0.000000738 -0.000003771 -0.000002283 44 1 -0.000000876 0.000001051 0.000006625 45 1 0.000000498 -0.000002269 -0.000001908 46 1 -0.000000213 0.000002323 -0.000000593 47 1 0.000000230 -0.000000670 -0.000001312 48 1 -0.000000499 0.000003943 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006625 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000061 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 58 Trust test= 0.00D+00 RLast= 4.70D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00044 0.00220 0.00254 0.00354 0.00535 Eigenvalues --- 0.00703 0.00966 0.01397 0.01417 0.01469 Eigenvalues --- 0.01745 0.01768 0.01909 0.02004 0.02017 Eigenvalues --- 0.02081 0.02087 0.02106 0.02120 0.02131 Eigenvalues --- 0.02131 0.02145 0.02162 0.02167 0.02190 Eigenvalues --- 0.02200 0.02227 0.02236 0.02272 0.02404 Eigenvalues --- 0.02445 0.02613 0.02924 0.03768 0.04558 Eigenvalues --- 0.04827 0.04951 0.05342 0.05508 0.05623 Eigenvalues --- 0.05687 0.05804 0.05900 0.06520 0.07137 Eigenvalues --- 0.07935 0.08289 0.08390 0.09406 0.12672 Eigenvalues --- 0.13965 0.15061 0.15772 0.15992 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16029 Eigenvalues --- 0.16049 0.16081 0.16128 0.16393 0.17076 Eigenvalues --- 0.17849 0.18960 0.19698 0.20062 0.21989 Eigenvalues --- 0.22433 0.22746 0.23158 0.23986 0.24014 Eigenvalues --- 0.24146 0.24377 0.24855 0.24976 0.25020 Eigenvalues --- 0.25115 0.25603 0.25768 0.26191 0.26418 Eigenvalues --- 0.27825 0.28306 0.28758 0.29030 0.30742 Eigenvalues --- 0.31330 0.31875 0.33016 0.34340 0.34431 Eigenvalues --- 0.34544 0.34659 0.34726 0.34861 0.35151 Eigenvalues --- 0.35334 0.35435 0.35466 0.35539 0.35625 Eigenvalues --- 0.35660 0.35705 0.35730 0.35966 0.36130 Eigenvalues --- 0.36217 0.40827 0.41214 0.41450 0.41811 Eigenvalues --- 0.42109 0.42588 0.43969 0.44323 0.45173 Eigenvalues --- 0.45657 0.46262 0.46394 0.46935 0.47119 Eigenvalues --- 0.47213 0.48186 0.48832 0.49440 0.50940 Eigenvalues --- 0.51267 0.53171 0.53803 0.55072 0.59719 Eigenvalues --- 0.62283 0.63668 1.25818 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-1.13422094D-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: 0.04065 0.95935 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 -0.00000 0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 -0.00000 0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 -0.00000 0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 0.00000 -0.00000 2.67568 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 -0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 -0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 -0.00000 0.00000 2.45666 R11 2.61750 0.00000 -0.00000 0.00000 -0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 0.00000 -0.00000 2.50967 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 0.00000 2.20057 R16 2.97109 0.00000 -0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 -0.00000 0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 -0.00000 0.00000 2.05799 R24 2.64288 0.00000 0.00000 -0.00000 0.00000 2.64288 R25 2.64668 0.00000 0.00000 -0.00000 0.00000 2.64668 R26 2.06112 0.00000 0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63608 0.00000 -0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 0.00000 -0.00000 0.00000 2.04670 R32 2.59822 -0.00000 -0.00000 0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 -0.00000 2.78600 R34 2.62592 0.00000 0.00000 -0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 0.00000 -0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 -0.00000 0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62211 -0.00000 0.00000 0.00000 0.00000 2.62211 R44 2.04913 0.00000 -0.00000 0.00000 -0.00000 2.04913 R45 2.62405 -0.00000 -0.00000 0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 -0.00000 0.00000 -0.00000 2.04681 R47 2.65833 -0.00000 -0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65589 -0.00000 -0.00000 0.00000 0.00000 2.65589 R50 2.04942 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.910820D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779946 2.571991 2 9 0 -3.577649 -1.138805 1.743284 3 9 0 -7.049569 -1.127801 -1.420190 4 8 0 -0.882454 0.273913 -1.280067 5 7 0 -2.121933 2.064591 0.711930 6 7 0 1.551453 -1.020813 0.240459 7 7 0 -1.799094 2.770805 -0.408039 8 7 0 -3.447304 3.818490 0.734075 9 7 0 8.667663 0.998204 -1.656490 10 6 0 -1.573596 -0.217641 -0.146267 11 6 0 -0.893231 -1.575708 0.259527 12 6 0 -1.442872 0.809694 1.014327 13 6 0 -3.058478 -0.466946 -0.481464 14 6 0 -0.817692 -2.546808 -0.933174 15 6 0 0.479780 -1.401763 0.870070 16 6 0 -3.987514 -0.910655 0.465090 17 6 0 -3.547713 -0.259663 -1.777328 18 6 0 2.665923 -0.992447 1.062473 19 6 0 -5.327038 -1.140314 0.184439 20 6 0 -4.884688 -0.476037 -2.111360 21 6 0 -3.104833 2.705826 1.373166 22 6 0 2.426156 -1.373418 2.361617 23 6 0 -5.752073 -0.912959 -1.118854 24 6 0 3.960955 -0.571666 0.497355 25 6 0 -2.625159 3.807579 -0.348057 26 6 0 5.140725 -0.578232 1.264591 27 6 0 4.032391 -0.149716 -0.842683 28 6 0 6.350646 -0.176125 0.717123 29 6 0 5.237582 0.254360 -1.401618 30 6 0 6.408256 0.244515 -0.624007 31 6 0 7.654127 0.659988 -1.193467 32 1 0 -1.532854 -2.017385 1.027978 33 1 0 -0.384378 1.023911 1.174686 34 1 0 -1.873931 0.421711 1.936102 35 1 0 -0.168617 -2.145206 -1.712304 36 1 0 -1.810703 -2.718069 -1.355573 37 1 0 -0.414632 -3.508506 -0.604761 38 1 0 -1.072457 1.231311 -1.347540 39 1 0 -2.850936 0.073430 -2.536656 40 1 0 -6.007283 -1.482455 0.954564 41 1 0 -5.250657 -0.312072 -3.118259 42 1 0 -3.526624 2.336867 2.297234 43 1 0 3.115651 -1.435945 3.190315 44 1 0 -2.626682 4.576437 -1.108212 45 1 0 5.120328 -0.902788 2.299032 46 1 0 3.127589 -0.142375 -1.438027 47 1 0 7.252190 -0.186763 1.319569 48 1 0 5.278696 0.578212 -2.435823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466414 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665611 4.289581 6.325958 0.000000 5 N 5.154575 3.666681 6.246510 2.951422 0.000000 6 N 2.575306 5.346035 8.760523 3.148367 4.820349 7 N 6.013320 4.803800 6.617481 2.799130 1.362825 8 N 7.242692 5.060659 6.487138 4.816560 2.198468 9 N 9.384243 12.886929 15.862128 9.584937 11.097837 10 C 3.910842 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742112 2.980822 6.412161 2.421853 1.458539 13 C 5.065558 2.381268 4.152919 2.433459 2.951269 14 C 3.921277 4.094296 6.409918 2.842709 5.066795 15 C 1.766468 4.158651 7.874734 3.047403 4.336995 16 C 5.269991 1.361551 3.602445 3.753688 3.520428 17 C 6.310294 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282285 10.028594 4.436456 5.691390 19 C 6.573572 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696656 21 C 6.043856 3.891238 6.169317 4.229990 1.347036 22 C 1.723907 6.040120 10.205476 5.188686 5.935190 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661888 11.190080 5.228082 6.633055 25 C 7.157820 5.454142 6.714376 4.048761 2.101147 26 C 4.723135 8.749482 12.494532 6.593945 7.748300 27 C 4.999918 8.098038 11.140017 4.952420 6.722773 28 C 6.100979 10.027502 13.602924 7.517249 8.763870 29 C 6.319790 9.462537 12.364658 6.121273 7.868067 30 C 6.794779 10.355479 13.551022 7.320227 8.823918 31 C 8.222167 11.747891 14.813718 8.545745 10.058568 32 H 2.777856 2.337681 6.100739 3.316646 4.136354 33 H 3.336637 3.898413 7.469137 2.614649 2.077560 34 H 3.494425 2.318415 6.360260 3.368771 2.063773 35 H 4.399842 4.957361 6.961892 2.559010 5.235909 36 H 4.789112 3.901165 5.475294 3.133577 5.219700 37 H 3.803833 4.597116 7.096130 3.870606 5.975614 38 H 5.272896 4.631050 6.426239 0.978399 2.457066 39 H 6.527019 4.507273 4.507546 2.343957 3.879366 40 H 6.968255 2.577459 2.617555 5.860229 5.266531 41 H 8.408998 5.207403 2.604791 4.775304 5.487057 42 H 5.952663 3.519910 6.183390 4.903519 2.135528 43 H 2.455671 6.854375 11.166172 6.236408 6.769670 44 H 8.089814 6.457504 7.224790 4.645813 3.142778 45 H 4.452009 8.718908 12.727514 7.087169 7.985899 46 H 4.934351 7.488246 10.224770 4.034685 6.086912 47 H 6.797186 10.879859 14.592194 8.552354 9.659814 48 H 7.142858 9.942230 12.487117 6.275997 8.178446 6 7 8 9 10 6 N 0.000000 7 N 5.101282 0.000000 8 N 6.974962 2.262447 0.000000 9 N 7.636445 10.688955 12.666541 0.000000 10 C 3.249704 3.008352 4.536093 10.423168 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593829 2.448668 3.626175 10.459049 1.555469 13 C 4.698873 3.474834 4.471430 11.875594 1.542526 14 C 3.052690 5.432856 7.086014 10.151958 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544614 4.370891 4.767494 12.972985 2.584768 17 C 5.536453 3.757174 4.790466 12.280564 2.561106 18 C 1.385119 6.021698 7.786174 6.883047 4.476036 19 C 6.879757 5.300403 5.331533 14.276342 3.879307 20 C 6.873991 4.792095 5.348415 13.639887 3.858975 21 C 6.070573 2.209495 1.328061 12.275441 3.633183 22 C 2.321367 6.534394 8.006393 7.792701 4.860383 23 C 7.429728 5.449900 5.579598 14.555768 4.346155 24 C 2.464433 6.720864 8.614627 5.408941 5.583085 25 C 6.411226 1.326983 1.359063 11.710355 4.165201 26 C 3.758670 7.885101 9.662653 4.843258 6.870419 27 C 2.843776 6.536403 8.612703 4.844146 5.649486 28 C 4.896219 8.738915 10.580976 3.518758 7.971246 29 C 4.232024 7.538866 9.627640 3.519051 6.941962 30 C 5.092828 8.590074 10.571175 2.595956 8.009481 31 C 6.490290 9.717810 11.701852 1.164489 9.328329 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966669 2.749196 4.169571 9.484497 2.168089 34 H 4.085258 3.319464 3.931728 11.151873 2.198917 35 H 2.834816 5.341042 7.231890 9.378912 2.853410 36 H 4.090487 5.570071 7.054906 11.121933 2.787612 37 H 3.281539 6.433131 8.042043 10.193363 3.518978 38 H 3.805090 1.944404 4.082465 9.747807 1.947731 39 H 5.318907 3.593496 5.007876 11.589134 2.725854 40 H 7.606415 6.136429 5.890851 15.110437 4.740165 41 H 7.619187 5.363088 5.929090 14.056075 4.728893 42 H 6.425823 3.239006 2.155218 12.888933 4.038630 43 H 3.364625 7.402677 8.758687 7.761536 5.882694 44 H 7.113714 2.106051 2.154513 11.860295 5.001750 45 H 4.121713 8.288662 9.906759 5.643005 7.159437 46 H 2.464381 5.815470 7.977199 5.660483 4.876007 47 H 5.861614 9.677685 11.439582 3.502090 8.946739 48 H 4.859188 7.682089 9.833145 3.502692 7.268380 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831437 4.512417 17 C 3.595417 3.656121 1.400564 3.660143 4.953162 18 C 3.694928 4.486894 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854018 5.852998 20 C 4.770965 4.823808 2.447792 4.713457 6.206723 21 C 4.945999 2.546802 3.675362 6.175790 5.474929 22 C 3.934213 4.642256 6.243878 4.770224 2.452324 23 C 5.093870 5.107564 2.803684 5.201159 6.559782 24 C 4.962639 5.601496 7.088123 5.364984 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185607 26 C 6.197882 6.732957 8.383795 6.648924 4.749553 27 C 5.245004 5.860670 7.107147 5.410872 4.137896 28 C 7.392021 7.861239 9.489615 7.728433 5.999387 29 C 6.610251 7.125562 8.378041 6.688222 5.526299 30 C 7.576646 8.040135 9.494501 7.752509 6.331613 31 C 8.953595 9.362273 10.795223 9.062174 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217781 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454339 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809302 3.776283 39 H 3.790898 3.890272 2.135157 3.683868 4.987550 40 H 5.161908 5.107971 3.433495 5.623901 6.488115 41 H 5.656269 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662634 43 H 4.967916 5.527925 7.248503 5.805890 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021580 45 H 6.385554 6.903524 8.649508 6.957732 4.881147 46 H 4.593814 5.273479 6.267997 4.647732 3.731523 47 H 8.330711 8.757294 10.470535 8.704462 6.895202 48 H 7.070853 7.558875 8.626723 7.013533 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680701 6.871005 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762591 1.394954 8.206803 2.430562 0.000000 21 C 3.831796 4.349239 6.861149 4.598267 5.043219 22 C 6.704186 7.352443 1.374919 8.056454 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955759 7.851855 1.474287 9.310644 9.222794 25 C 4.977847 4.408671 7.281854 5.662628 5.154036 26 C 9.169212 9.211065 2.517354 10.538346 10.579055 27 C 8.161383 7.638300 2.491395 9.467585 9.012787 28 C 10.367285 10.208172 3.789832 11.729523 11.589779 29 C 9.483894 8.808336 3.773553 10.773666 10.173375 30 C 10.516301 10.035221 4.287114 11.844343 11.413238 31 C 11.863622 11.254682 5.718565 13.177646 12.623588 32 H 2.750826 3.875433 4.322200 3.984550 4.844170 33 H 4.150742 4.513163 3.658228 5.485832 5.770679 34 H 2.899364 4.129816 4.834598 4.175188 5.123726 35 H 4.566085 3.870115 4.130721 5.587196 5.018635 36 H 3.364531 3.039546 5.372606 4.150369 3.879086 37 H 4.545206 4.663271 4.312776 5.510255 5.607772 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757070 4.831612 7.138389 4.449291 5.403006 43 H 7.626122 8.394138 2.219608 8.966699 9.645445 44 H 5.868162 4.968287 7.983483 6.453225 5.624269 45 H 9.290650 9.600274 2.749768 10.661866 10.942304 46 H 7.405187 6.684949 2.681093 8.666545 8.047440 47 H 11.295357 11.235390 4.663590 12.666285 12.615814 48 H 9.823170 8.890509 4.640219 11.058965 10.223067 21 22 23 24 25 21 C 0.000000 22 C 6.943277 0.000000 23 C 5.129683 8.899951 0.000000 24 C 7.838007 2.544384 9.852488 0.000000 25 C 2.099180 7.726632 5.714473 7.954207 0.000000 26 C 8.876151 3.033921 11.155532 1.407321 9.063384 27 C 8.000254 3.787476 9.818072 1.406715 7.760657 28 C 9.906670 4.420350 12.263341 2.432154 9.877731 29 C 9.127157 4.971490 11.055094 2.432734 8.692413 30 C 10.027243 5.233429 12.225311 2.812986 9.714636 31 C 11.248479 6.641163 13.498367 4.244452 10.783588 32 H 4.989889 4.226943 4.861116 5.705576 6.084144 33 H 3.204544 3.880089 6.150117 4.678308 3.884412 34 H 2.655033 4.679134 5.114107 6.091197 4.152810 35 H 6.455540 4.891353 5.748530 4.940848 6.582661 36 H 6.208013 5.794528 4.341527 6.430585 6.653008 37 H 7.054594 4.629046 5.957301 5.383813 7.647054 38 H 3.702295 5.725622 5.152571 5.655935 3.169702 39 H 4.720242 7.343987 3.376347 7.484867 4.334145 40 H 5.112841 8.550706 2.165300 10.020196 6.412492 41 H 5.821097 9.491520 2.147115 9.899184 5.615941 42 H 1.080713 7.014695 5.213795 8.231826 3.158037 43 H 7.690951 1.079840 9.873145 2.951873 8.542338 44 H 3.144050 8.542345 6.316775 8.513387 1.081193 45 H 9.029540 2.735685 11.396980 2.167909 9.443898 46 H 7.406628 4.055215 8.918748 2.150463 7.062880 47 H 10.753505 5.077856 13.250816 3.414150 10.784144 48 H 9.450857 5.912806 11.208740 3.414996 8.789682 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831091 6.161129 8.101632 7.543378 8.420598 33 H 5.753409 4.995501 6.856384 6.231853 7.069840 34 H 7.117318 6.552313 8.335885 7.857607 8.670650 35 H 6.285413 4.731457 7.230503 5.922958 7.081696 36 H 7.730880 6.403221 8.795746 7.649560 8.767176 37 H 6.553088 5.578000 7.656442 6.836787 7.786998 38 H 6.978632 5.312399 7.832379 6.385448 7.580127 39 H 8.873601 7.092216 9.763117 8.169772 9.456222 40 H 11.188915 10.285978 12.429049 11.619600 12.634078 41 H 11.281004 9.559267 12.219610 10.642878 11.935717 42 H 9.202559 8.554582 10.313696 9.738051 10.564725 43 H 2.923185 4.331267 4.262513 5.333439 5.311709 44 H 9.619429 8.170084 10.320421 8.978478 10.031455 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414553 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387977 3.254228 0.000000 34 H 10.031693 2.624921 1.777967 0.000000 35 H 8.326681 3.063760 4.292385 4.775775 0.000000 36 H 10.050898 2.499894 4.736985 4.549433 1.775352 37 H 9.100977 2.477841 4.869307 4.902259 1.773629 38 H 8.746623 4.050811 2.622612 3.475646 3.514377 39 H 10.606816 4.337679 4.556467 4.591450 3.577253 40 H 13.994221 4.506889 6.160144 4.655520 6.453019 41 H 13.083699 5.824211 6.625323 6.122687 5.582493 42 H 11.832418 4.954356 3.585760 2.555315 6.887786 43 H 6.648928 5.159688 4.729045 5.469905 5.943496 44 H 11.001858 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864600 5.939538 7.127810 6.753322 46 H 4.603601 5.596121 4.529946 6.059549 3.866721 47 H 2.682143 8.978486 7.733298 9.167139 8.252038 48 H 2.681941 8.070456 6.730887 8.384408 6.133001 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842553 0.000000 39 H 3.204607 4.743212 2.432627 0.000000 40 H 4.947197 6.149319 6.084136 4.957008 0.000000 41 H 4.552930 6.318386 4.793207 2.499107 4.304669 42 H 6.468367 7.230108 4.530957 5.380167 4.748016 43 H 6.824801 5.582205 6.726562 8.406937 9.393012 44 H 7.344170 8.397198 3.696317 4.729463 7.238348 45 H 8.043045 6.771821 7.496829 9.374323 11.223517 46 H 5.570253 4.957065 4.419908 6.082460 9.537620 47 H 9.782634 8.574216 8.855741 10.817178 13.327628 48 H 7.892527 7.243482 6.476731 8.145913 11.963043 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.691003 0.000000 44 H 5.901107 4.174042 9.359512 0.000000 45 H 11.715516 9.233913 2.257736 10.082032 0.000000 46 H 8.546753 8.023550 4.805728 7.449000 4.302888 47 H 13.267676 11.113387 4.708620 11.232733 2.452932 48 H 10.588938 10.150289 6.355236 8.957866 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690366 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2516396202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3511 1371. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2250. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3373 1646. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 1 cycles NFock= 1 Conv=0.95D-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 0.000000718 -0.000003326 -0.000002328 2 9 0.000000459 -0.000002846 -0.000000761 3 9 -0.000000092 0.000000828 -0.000000190 4 8 -0.000000268 0.000001537 0.000000629 5 7 -0.000000207 -0.000001237 0.000003164 6 7 0.000000180 -0.000000066 -0.000001489 7 7 -0.000000523 0.000000137 0.000004139 8 7 -0.000000454 -0.000001426 0.000005753 9 7 -0.000000608 0.000003449 0.000000086 10 6 -0.000000016 -0.000000041 0.000000091 11 6 0.000000222 -0.000000490 -0.000001825 12 6 0.000000004 -0.000001518 0.000001425 13 6 -0.000000023 0.000000153 0.000000025 14 6 0.000000207 0.000001078 -0.000003108 15 6 0.000000406 -0.000001093 -0.000001825 16 6 0.000000181 -0.000001212 -0.000000473 17 6 -0.000000254 0.000001789 0.000000383 18 6 0.000000220 -0.000001058 -0.000001592 19 6 0.000000192 -0.000001028 -0.000000493 20 6 -0.000000303 0.000002042 0.000000304 21 6 -0.000000102 -0.000002355 0.000004210 22 6 0.000000584 -0.000002801 -0.000002099 23 6 -0.000000041 0.000000611 -0.000000108 24 6 0.000000159 -0.000000111 -0.000001264 25 6 -0.000000635 0.000000079 0.000005572 26 6 0.000000334 -0.000000968 -0.000001489 27 6 -0.000000169 0.000001718 -0.000000777 28 6 0.000000119 -0.000000092 -0.000001043 29 6 -0.000000398 0.000002649 -0.000000487 30 6 -0.000000323 0.000001687 -0.000000502 31 6 0.000000168 0.000002813 -0.000000501 32 1 0.000000455 -0.000001604 -0.000002281 33 1 0.000000038 -0.000001640 0.000001540 34 1 0.000000252 -0.000002856 0.000000997 35 1 0.000000026 0.000002221 -0.000002684 36 1 0.000000163 0.000001509 -0.000003166 37 1 0.000000403 0.000000721 -0.000004440 38 1 -0.000000417 0.000001598 0.000001930 39 1 -0.000000445 0.000002904 0.000000690 40 1 0.000000368 -0.000002157 -0.000000837 41 1 -0.000000484 0.000003325 0.000000582 42 1 0.000000020 -0.000003561 0.000003806 43 1 0.000000722 -0.000003775 -0.000002309 44 1 -0.000000871 0.000001061 0.000006605 45 1 0.000000501 -0.000002314 -0.000001933 46 1 -0.000000234 0.000002349 -0.000000576 47 1 0.000000255 -0.000000691 -0.000001342 48 1 -0.000000488 0.000004006 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006605 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000053 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 59 DE= 1.82D-11 DEPred=-2.91D-12 R=-6.25D+00 Trust test=-6.25D+00 RLast= 4.42D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00054 0.00223 0.00244 0.00356 0.00526 Eigenvalues --- 0.00705 0.00964 0.01387 0.01426 0.01484 Eigenvalues --- 0.01731 0.01787 0.01887 0.02003 0.02019 Eigenvalues --- 0.02081 0.02087 0.02107 0.02117 0.02131 Eigenvalues --- 0.02134 0.02146 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02273 0.02403 Eigenvalues --- 0.02446 0.02623 0.02947 0.03766 0.04458 Eigenvalues --- 0.04759 0.04907 0.05324 0.05500 0.05553 Eigenvalues --- 0.05622 0.05779 0.05925 0.06507 0.07114 Eigenvalues --- 0.07981 0.08266 0.08382 0.09399 0.12532 Eigenvalues --- 0.13891 0.14836 0.15441 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16027 Eigenvalues --- 0.16048 0.16076 0.16121 0.16383 0.17038 Eigenvalues --- 0.17810 0.18836 0.19401 0.20101 0.21969 Eigenvalues --- 0.22426 0.22748 0.22913 0.23886 0.23971 Eigenvalues --- 0.24170 0.24373 0.24857 0.24917 0.24992 Eigenvalues --- 0.25093 0.25607 0.25779 0.26151 0.26380 Eigenvalues --- 0.27695 0.28305 0.28821 0.29020 0.30363 Eigenvalues --- 0.31164 0.31878 0.33731 0.34288 0.34430 Eigenvalues --- 0.34545 0.34698 0.34714 0.34854 0.35158 Eigenvalues --- 0.35380 0.35437 0.35461 0.35539 0.35622 Eigenvalues --- 0.35669 0.35682 0.35800 0.35944 0.36131 Eigenvalues --- 0.36488 0.40819 0.41122 0.41420 0.41525 Eigenvalues --- 0.42107 0.42559 0.43965 0.44355 0.45340 Eigenvalues --- 0.45675 0.46210 0.46293 0.46995 0.47121 Eigenvalues --- 0.47241 0.48207 0.48759 0.49524 0.50397 Eigenvalues --- 0.51271 0.52965 0.53744 0.55072 0.59607 Eigenvalues --- 0.62559 0.64018 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-7.04850738D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.63495 0.36505 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001568 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 -0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 -0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 -0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 -0.00000 -0.00000 2.45665 R11 2.61750 -0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 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-0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 -0.00000 -0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13819 D101 -3.13918 0.00000 0.00000 0.00000 0.00000 -3.13918 D102 0.00608 0.00000 0.00000 0.00000 0.00000 0.00608 D103 0.00189 0.00000 0.00000 0.00000 0.00000 0.00189 D104 -3.13604 -0.00000 0.00000 -0.00000 -0.00000 -3.13604 D105 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13967 D106 -0.00032 -0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D107 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D108 -3.14140 0.00000 -0.00000 0.00000 0.00000 -3.14140 D109 -0.00112 0.00000 -0.00000 0.00000 0.00000 -0.00112 D110 -3.14092 -0.00000 -0.00000 -0.00000 -0.00000 -3.14092 D111 3.13687 0.00000 -0.00000 0.00000 0.00000 3.13687 D112 -0.00293 0.00000 -0.00000 0.00000 0.00000 -0.00293 D113 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D114 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D115 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D119 3.13964 0.00000 -0.00000 0.00000 0.00000 3.13964 D120 -0.00153 -0.00000 -0.00000 -0.00000 -0.00000 -0.00153 D121 0.00065 0.00000 0.00000 0.00000 0.00000 0.00065 D122 -3.14137 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.076099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764127 -1.779972 2.571983 2 9 0 -3.577644 -1.138798 1.743289 3 9 0 -7.049577 -1.127788 -1.420169 4 8 0 -0.882456 0.273899 -1.280078 5 7 0 -2.121918 2.064589 0.711919 6 7 0 1.551449 -1.020819 0.240457 7 7 0 -1.799080 2.770797 -0.408054 8 7 0 -3.447278 3.818497 0.734064 9 7 0 8.667652 0.998244 -1.656472 10 6 0 -1.573595 -0.217648 -0.146274 11 6 0 -0.893234 -1.575716 0.259523 12 6 0 -1.442862 0.809689 1.014317 13 6 0 -3.058480 -0.466949 -0.481463 14 6 0 -0.817698 -2.546818 -0.933177 15 6 0 0.479778 -1.401776 0.870066 16 6 0 -3.987513 -0.910650 0.465097 17 6 0 -3.547719 -0.259668 -1.777326 18 6 0 2.665920 -0.992457 1.062472 19 6 0 -5.327040 -1.140304 0.184452 20 6 0 -4.884697 -0.476037 -2.111351 21 6 0 -3.104811 2.705832 1.373157 22 6 0 2.426153 -1.373441 2.361612 23 6 0 -5.752079 -0.912951 -1.118840 24 6 0 3.960950 -0.571668 0.497357 25 6 0 -2.625138 3.807578 -0.348071 26 6 0 5.140720 -0.578233 1.264593 27 6 0 4.032385 -0.149708 -0.842678 28 6 0 6.350639 -0.176116 0.717130 29 6 0 5.237575 0.254378 -1.401609 30 6 0 6.408248 0.244534 -0.623997 31 6 0 7.654117 0.660018 -1.193453 32 1 0 -1.532859 -2.017391 1.027974 33 1 0 -0.384367 1.023903 1.174672 34 1 0 -1.873919 0.421711 1.936095 35 1 0 -0.168621 -2.145220 -1.712308 36 1 0 -1.810709 -2.718076 -1.355577 37 1 0 -0.414642 -3.508518 -0.604763 38 1 0 -1.072453 1.231298 -1.347552 39 1 0 -2.850944 0.073419 -2.536658 40 1 0 -6.007283 -1.482438 0.954582 41 1 0 -5.250670 -0.312074 -3.118249 42 1 0 -3.526600 2.336879 2.297228 43 1 0 3.115649 -1.435974 3.190310 44 1 0 -2.626659 4.576433 -1.108228 45 1 0 5.120324 -0.902796 2.299033 46 1 0 3.127584 -0.142367 -1.438022 47 1 0 7.252183 -0.186753 1.319577 48 1 0 5.278688 0.578238 -2.435812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466410 0.000000 3 F 8.798671 4.697011 0.000000 4 O 4.665619 4.289581 6.325958 0.000000 5 N 5.154585 3.666681 6.246510 2.951421 0.000000 6 N 2.575306 5.346029 8.760524 3.148367 4.820337 7 N 6.013331 4.803801 6.617482 2.799130 1.362825 8 N 7.242702 5.060662 6.487142 4.816561 2.198468 9 N 9.384243 12.886916 15.862130 9.584931 11.097801 10 C 3.910847 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742121 2.980822 6.412160 2.421854 1.458539 13 C 5.065559 2.381268 4.152919 2.433459 2.951269 14 C 3.921272 4.094300 6.409924 2.842707 5.066795 15 C 1.766469 4.158647 7.874734 3.047406 4.336994 16 C 5.269988 1.361551 3.602446 3.753688 3.520428 17 C 6.310296 3.628842 3.625493 2.763255 3.692075 18 C 2.552571 6.282278 10.028594 4.436458 5.691380 19 C 6.573568 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696656 21 C 6.043865 3.891240 6.169319 4.229990 1.347036 22 C 1.723907 6.040113 10.205473 5.188692 5.935191 23 C 7.538889 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661879 11.190080 5.228082 6.633036 25 C 7.157831 5.454144 6.714379 4.048760 2.101147 26 C 4.723135 8.749472 12.494531 6.593946 7.748282 27 C 4.999918 8.098029 11.140019 4.952416 6.722747 28 C 6.100979 10.027490 13.602923 7.517247 8.763847 29 C 6.319790 9.462526 12.364660 6.121268 7.868036 30 C 6.794779 10.355467 13.551023 7.320223 8.823889 31 C 8.222167 11.747879 14.813720 8.545740 10.058535 32 H 2.777855 2.337680 6.100736 3.316645 4.136356 33 H 3.336649 3.898412 7.469137 2.614650 2.077559 34 H 3.494431 2.318413 6.360259 3.368771 2.063773 35 H 4.399838 4.957365 6.961902 2.559008 5.235908 36 H 4.789108 3.901173 5.475302 3.133572 5.219700 37 H 3.803825 4.597119 7.096135 3.870604 5.975614 38 H 5.272905 4.631051 6.426241 0.978399 2.457065 39 H 6.527022 4.507273 4.507546 2.343956 3.879367 40 H 6.968250 2.577459 2.617556 5.860229 5.266531 41 H 8.408998 5.207403 2.604791 4.775304 5.487057 42 H 5.952671 3.519912 6.183391 4.903520 2.135528 43 H 2.455671 6.854368 11.166169 6.236415 6.769673 44 H 8.089825 6.457506 7.224793 4.645813 3.142778 45 H 4.452009 8.718898 12.727513 7.087172 7.985886 46 H 4.934351 7.488237 10.224773 4.034679 6.086885 47 H 6.797186 10.879847 14.592193 8.552353 9.659791 48 H 7.142858 9.942219 12.487121 6.275989 8.178412 6 7 8 9 10 6 N 0.000000 7 N 5.101271 0.000000 8 N 6.974948 2.262447 0.000000 9 N 7.636445 10.688918 12.666492 0.000000 10 C 3.249700 3.008351 4.536094 10.423159 0.000000 11 C 2.506941 4.489810 5.987142 10.084982 1.572231 12 C 3.593817 2.448668 3.626176 10.459023 1.555469 13 C 4.698871 3.474835 4.471433 11.875589 1.542526 14 C 3.052696 5.432854 7.086016 10.151970 2.572087 15 C 1.300006 4.923123 6.533874 8.898583 2.579039 16 C 5.544611 4.370891 4.767497 12.972977 2.584768 17 C 5.536454 3.757175 4.790469 12.280564 2.561106 18 C 1.385119 6.021690 7.786162 6.883047 4.476034 19 C 6.879755 5.300403 5.331536 14.276337 3.879307 20 C 6.873992 4.792096 5.348419 13.639889 3.858975 21 C 6.070560 2.209495 1.328061 12.275398 3.633184 22 C 2.321367 6.534398 8.006393 7.792701 4.860384 23 C 7.429728 5.449901 5.579602 14.555767 4.346155 24 C 2.464433 6.720847 8.614605 5.408941 5.583080 25 C 6.411213 1.326983 1.359063 11.710310 4.165202 26 C 3.758670 7.885086 9.662630 4.843259 6.870414 27 C 2.843775 6.536377 8.612672 4.844146 5.649479 28 C 4.896219 8.738893 10.580945 3.518758 7.971240 29 C 4.232024 7.538834 9.627601 3.519052 6.941953 30 C 5.092828 8.590045 10.571137 2.595956 8.009473 31 C 6.490290 9.717777 11.701808 1.164489 9.328320 32 H 3.335610 5.005976 6.148900 10.970447 2.149323 33 H 2.966653 2.749195 4.169570 9.484465 2.168089 34 H 4.085245 3.319464 3.931728 11.151845 2.198916 35 H 2.834821 5.341039 7.231891 9.378924 2.853410 36 H 4.090491 5.570069 7.054909 11.121944 2.787612 37 H 3.281548 6.433130 8.042044 10.193383 3.518978 38 H 3.805084 1.944403 4.082465 9.747789 1.947731 39 H 5.318909 3.593498 5.007879 11.589136 2.725854 40 H 7.606412 6.136429 5.890854 15.110430 4.740165 41 H 7.619190 5.363089 5.929094 14.056081 4.728894 42 H 6.425810 3.239006 2.155218 12.888890 4.038631 43 H 3.364625 7.402683 8.758688 7.761536 5.882697 44 H 7.113703 2.106051 2.154513 11.860248 5.001751 45 H 4.121714 8.288652 9.906742 5.643005 7.159434 46 H 2.464380 5.815443 7.977168 5.660483 4.875999 47 H 5.861615 9.677663 11.439551 3.502090 8.946733 48 H 4.859188 7.682052 9.833102 3.502692 7.268370 11 12 13 14 15 11 C 0.000000 12 C 2.561633 0.000000 13 C 2.542973 2.545071 0.000000 14 C 1.539895 3.930611 3.090470 0.000000 15 C 1.512673 2.933927 3.901256 2.499250 0.000000 16 C 3.171614 3.120330 1.398553 3.831442 4.512415 17 C 3.595417 3.656121 1.400564 3.660145 4.953163 18 C 3.694928 4.486885 5.952196 4.305141 2.232438 19 C 4.455766 4.424702 2.458295 4.854024 5.852996 20 C 4.770965 4.823808 2.447792 4.713461 6.206724 21 C 4.945999 2.546802 3.675364 6.175791 5.474926 22 C 3.934213 4.642256 6.243877 4.770222 2.452324 23 C 5.093871 5.107563 2.803684 5.201165 6.559782 24 C 4.962639 5.601480 7.088120 5.364991 3.598132 25 C 5.687575 3.498744 4.298506 6.632310 6.185606 26 C 6.197882 6.732943 8.383792 6.648930 4.749554 27 C 5.245005 5.860648 7.107143 5.410881 4.137896 28 C 7.392022 7.861220 9.489611 7.728440 5.999387 29 C 6.610251 7.125538 8.378037 6.688233 5.526299 30 C 7.576646 8.040112 9.494497 7.752518 6.331613 31 C 8.953595 9.362248 10.795218 9.062185 7.744692 32 H 1.093029 2.828545 2.647601 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169035 2.592961 34 H 2.786100 1.089042 2.835046 4.261513 3.162501 35 H 2.176583 4.217779 3.561300 1.090700 2.764377 36 H 2.180663 4.265775 2.718194 1.092622 3.454340 37 H 2.170659 4.724994 4.031901 1.093241 2.722768 38 H 3.239465 2.427629 2.752899 3.809300 3.776284 39 H 3.790897 3.890272 2.135157 3.683868 4.987552 40 H 5.161909 5.107970 3.433494 5.623907 6.488112 41 H 5.656269 5.730258 3.432539 5.424008 7.066267 42 H 5.137632 2.884465 3.975137 6.451679 5.662631 43 H 4.967916 5.527927 7.248503 5.805888 3.511769 44 H 6.536394 4.482737 5.100490 7.351441 7.021579 45 H 6.385554 6.903514 8.649506 6.957736 4.881147 46 H 4.593814 5.273457 6.267993 4.647742 3.731522 47 H 8.330712 8.757276 10.470531 8.704469 6.895202 48 H 7.070854 7.558849 8.626718 7.013545 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680697 6.871007 0.000000 19 C 1.387744 2.791070 8.042399 0.000000 20 C 2.762591 1.394954 8.206805 2.430562 0.000000 21 C 3.831798 4.349241 6.861137 4.598269 5.043221 22 C 6.704182 7.352445 1.374919 8.056450 8.617498 23 C 2.371193 2.391565 8.696387 1.389575 1.388641 24 C 7.955754 7.851856 1.474287 9.310640 9.222797 25 C 4.977849 4.408675 7.281844 5.662631 5.154039 26 C 9.169206 9.211066 2.517354 10.538341 10.579056 27 C 8.161377 7.638301 2.491395 9.467582 9.012789 28 C 10.367278 10.208172 3.789832 11.729518 11.589781 29 C 9.483888 8.808337 3.773553 10.773663 10.173378 30 C 10.516294 10.035222 4.287114 11.844339 11.413240 31 C 11.863615 11.254682 5.718565 13.177641 12.623590 32 H 2.750824 3.875430 4.322200 3.984548 4.844167 33 H 4.150741 4.513163 3.658216 5.485831 5.770679 34 H 2.899362 4.129816 4.834586 4.175187 5.123725 35 H 4.566091 3.870121 4.130724 5.587203 5.018643 36 H 3.364538 3.039547 5.372609 4.150378 3.879089 37 H 4.545209 4.663271 4.312782 5.510259 5.607775 38 H 4.046135 2.921408 4.972799 5.106176 4.246361 39 H 3.357189 1.083065 6.672751 3.874096 2.149172 40 H 2.155460 3.874008 8.687702 1.082999 3.416576 41 H 3.846327 2.168147 8.978515 3.405824 1.083819 42 H 3.757072 4.831614 7.138376 4.449292 5.403008 43 H 7.626117 8.394140 2.219608 8.966694 9.645446 44 H 5.868164 4.968291 7.983474 6.453228 5.624273 45 H 9.290644 9.600275 2.749768 10.661861 10.942305 46 H 7.405182 6.684950 2.681092 8.666543 8.047444 47 H 11.295350 11.235391 4.663590 12.666279 12.615816 48 H 9.823164 8.890510 4.640219 11.058962 10.223070 21 22 23 24 25 21 C 0.000000 22 C 6.943276 0.000000 23 C 5.129685 8.899949 0.000000 24 C 7.837985 2.544384 9.852487 0.000000 25 C 2.099180 7.726634 5.714476 7.954187 0.000000 26 C 8.876128 3.033921 11.155531 1.407321 9.063364 27 C 8.000225 3.787476 9.818073 1.406715 7.760628 28 C 9.906641 4.420350 12.263340 2.432154 9.877704 29 C 9.127122 4.971490 11.055094 2.432734 8.692377 30 C 10.027208 5.233430 12.225310 2.812986 9.714601 31 C 11.248439 6.641164 13.498367 4.244452 10.783547 32 H 4.989892 4.226942 4.861113 5.705576 6.084146 33 H 3.204543 3.880091 6.150117 4.678288 3.884411 34 H 2.655033 4.679130 5.114106 6.091179 4.152810 35 H 6.455541 4.891351 5.748539 4.940855 6.582660 36 H 6.208016 5.794527 4.341534 6.430590 6.653008 37 H 7.054595 4.629044 5.957305 5.383824 7.647054 38 H 3.702295 5.725627 5.152573 5.655928 3.169702 39 H 4.720244 7.343991 3.376347 7.484870 4.334148 40 H 5.112842 8.550699 2.165300 10.020191 6.412494 41 H 5.821099 9.491522 2.147115 9.899189 5.615945 42 H 1.080713 7.014691 5.213796 8.231804 3.158037 43 H 7.690951 1.079840 9.873142 2.951873 8.542342 44 H 3.144050 8.542348 6.316779 8.513368 1.081193 45 H 9.029523 2.735686 11.396978 2.167909 9.443884 46 H 7.406599 4.055215 8.918749 2.150463 7.062851 47 H 10.753476 5.077857 13.250814 3.414150 10.784118 48 H 9.450818 5.912807 11.208742 3.414996 8.789639 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794280 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727255 3.727686 2.459371 2.459177 1.431467 32 H 6.831092 6.161129 8.101632 7.543379 8.420599 33 H 5.753391 4.995474 6.856362 6.231823 7.069812 34 H 7.117300 6.552292 8.335864 7.857583 8.670626 35 H 6.285419 4.731467 7.230511 5.922968 7.081706 36 H 7.730886 6.403229 8.795753 7.649569 8.767185 37 H 6.553099 5.578016 7.656456 6.836805 7.787015 38 H 6.978626 5.312386 7.832370 6.385432 7.580114 39 H 8.873604 7.092219 9.763121 8.169774 9.456225 40 H 11.188908 10.285973 12.429042 11.619595 12.634071 41 H 11.281008 9.559273 12.219614 10.642884 11.935723 42 H 9.202535 8.554553 10.313666 9.738016 10.564690 43 H 2.923185 4.331267 4.262513 5.333439 5.311709 44 H 9.619410 8.170055 10.320394 8.978441 10.031420 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414553 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823634 0.000000 33 H 8.387947 3.254231 0.000000 34 H 10.031667 2.624924 1.777966 0.000000 35 H 8.326693 3.063760 4.292381 4.775774 0.000000 36 H 10.050908 2.499895 4.736984 4.549435 1.775352 37 H 9.100996 2.477841 4.869306 4.902259 1.773630 38 H 8.746608 4.050811 2.622611 3.475646 3.514375 39 H 10.606819 4.337676 4.556467 4.591449 3.577257 40 H 13.994214 4.506887 6.160143 4.655518 6.453026 41 H 13.083705 5.824207 6.625323 6.122686 5.582501 42 H 11.832378 4.954359 3.585759 2.555316 6.887787 43 H 6.648929 5.159687 4.729049 5.469903 5.943494 44 H 11.001815 7.016998 4.781211 5.205404 7.182443 45 H 4.589113 6.864601 5.939526 7.127796 6.753326 46 H 4.603601 5.596121 4.529918 6.059528 3.866732 47 H 2.682143 8.978487 7.733277 9.167119 8.252045 48 H 2.681941 8.070456 6.730855 8.384382 6.133014 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017790 4.842551 0.000000 39 H 3.204604 4.743211 2.432629 0.000000 40 H 4.947207 6.149324 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793209 2.499107 4.304669 42 H 6.468372 7.230110 4.530957 5.380169 4.748017 43 H 6.824799 5.582201 6.726569 8.406941 9.393004 44 H 7.344169 8.397197 3.696317 4.729466 7.238351 45 H 8.043049 6.771828 7.496827 9.374327 11.223509 46 H 5.570261 4.957081 4.419893 6.082463 9.537617 47 H 9.782641 8.574229 8.855733 10.817181 13.327620 48 H 7.892538 7.243502 6.476712 8.145915 11.963039 41 42 43 44 45 41 H 0.000000 42 H 6.270308 0.000000 43 H 10.538328 7.691001 0.000000 44 H 5.901111 4.174042 9.359518 0.000000 45 H 11.715520 9.233893 2.257736 10.082019 0.000000 46 H 8.546759 8.023523 4.805728 7.448970 4.302888 47 H 13.267680 11.113356 4.708620 11.232707 2.452932 48 H 10.588945 10.150251 6.355236 8.957821 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690365 0.0620776 0.0589373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2520158579 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2539 997. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1350 325. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000638 -0.000003347 -0.000002487 2 9 0.000000449 -0.000002851 -0.000000771 3 9 -0.000000025 0.000000822 -0.000000179 4 8 -0.000000233 0.000001558 0.000000670 5 7 -0.000000175 -0.000001283 0.000003143 6 7 0.000000281 -0.000000160 -0.000001508 7 7 -0.000000454 0.000000357 0.000004121 8 7 -0.000000419 -0.000001559 0.000005746 9 7 -0.000000350 0.000003452 -0.000000048 10 6 -0.000000048 -0.000000052 0.000000094 11 6 0.000000364 -0.000000581 -0.000001833 12 6 0.000000045 -0.000001611 0.000001441 13 6 0.000000043 0.000000188 -0.000000043 14 6 0.000000205 0.000001125 -0.000003090 15 6 0.000000142 -0.000001061 -0.000001609 16 6 0.000000159 -0.000001232 -0.000000387 17 6 -0.000000253 0.000001820 0.000000387 18 6 0.000000378 -0.000001007 -0.000001703 19 6 0.000000218 -0.000001057 -0.000000468 20 6 -0.000000301 0.000002047 0.000000320 21 6 -0.000000263 -0.000002209 0.000004264 22 6 0.000000631 -0.000002688 -0.000002097 23 6 -0.000000140 0.000000606 -0.000000186 24 6 0.000000201 -0.000000065 -0.000001308 25 6 -0.000000653 0.000000006 0.000005551 26 6 0.000000169 -0.000000927 -0.000001545 27 6 -0.000000104 0.000001661 -0.000000641 28 6 0.000000139 0.000000002 -0.000001211 29 6 -0.000000275 0.000002595 -0.000000374 30 6 -0.000000094 0.000001774 -0.000000683 31 6 -0.000000505 0.000002642 -0.000000164 32 1 0.000000471 -0.000001599 -0.000002288 33 1 0.000000037 -0.000001634 0.000001527 34 1 0.000000240 -0.000002836 0.000000996 35 1 0.000000013 0.000002212 -0.000002682 36 1 0.000000162 0.000001502 -0.000003176 37 1 0.000000407 0.000000711 -0.000004449 38 1 -0.000000461 0.000001615 0.000001910 39 1 -0.000000446 0.000002925 0.000000687 40 1 0.000000353 -0.000002172 -0.000000845 41 1 -0.000000477 0.000003327 0.000000587 42 1 0.000000033 -0.000003585 0.000003802 43 1 0.000000744 -0.000003781 -0.000002276 44 1 -0.000000872 0.000001052 0.000006619 45 1 0.000000495 -0.000002312 -0.000001909 46 1 -0.000000220 0.000002338 -0.000000595 47 1 0.000000245 -0.000000695 -0.000001324 48 1 -0.000000495 0.000003966 0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006619 RMS 0.000001803 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 0.000000031 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 60 DE= 4.23D-11 DEPred=-1.08D-11 R=-3.93D+00 Trust test=-3.93D+00 RLast= 3.21D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00050 0.00241 0.00304 0.00370 0.00530 Eigenvalues --- 0.00706 0.00963 0.01377 0.01420 0.01476 Eigenvalues --- 0.01732 0.01748 0.01909 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02120 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02274 0.02400 Eigenvalues --- 0.02445 0.02600 0.02929 0.03767 0.04474 Eigenvalues --- 0.04767 0.04900 0.05335 0.05505 0.05617 Eigenvalues --- 0.05628 0.05809 0.05849 0.06520 0.07101 Eigenvalues --- 0.07858 0.08268 0.08377 0.09401 0.12617 Eigenvalues --- 0.13759 0.14928 0.15579 0.15989 0.15999 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16027 Eigenvalues --- 0.16050 0.16079 0.16113 0.16369 0.17025 Eigenvalues --- 0.17828 0.18883 0.19454 0.20036 0.21978 Eigenvalues --- 0.22426 0.22760 0.23076 0.23961 0.23977 Eigenvalues --- 0.24085 0.24377 0.24857 0.24953 0.24993 Eigenvalues --- 0.25092 0.25596 0.25773 0.26167 0.26394 Eigenvalues --- 0.27639 0.28314 0.28798 0.29050 0.30533 Eigenvalues --- 0.30669 0.31748 0.32501 0.34316 0.34424 Eigenvalues --- 0.34542 0.34640 0.34714 0.34836 0.35145 Eigenvalues --- 0.35302 0.35434 0.35464 0.35537 0.35624 Eigenvalues --- 0.35650 0.35670 0.35708 0.35947 0.36071 Eigenvalues --- 0.36154 0.40765 0.41187 0.41431 0.41584 Eigenvalues --- 0.42083 0.42575 0.43932 0.44219 0.45139 Eigenvalues --- 0.45665 0.46208 0.46269 0.46896 0.47119 Eigenvalues --- 0.47169 0.48157 0.48721 0.49406 0.50592 Eigenvalues --- 0.51266 0.53071 0.53733 0.55109 0.59338 Eigenvalues --- 0.61786 0.63535 1.25626 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.64860659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.77845 0.22155 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 -0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 -0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45665 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 -0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97109 0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 -0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 -0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 0.00000 -0.00000 0.00000 -0.00000 2.06476 R28 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 0.00000 0.00000 0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62405 -0.00000 -0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 0.00000 0.00000 0.00000 2.04681 R47 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R48 2.04914 0.00000 -0.00000 0.00000 0.00000 2.04914 R49 2.65589 -0.00000 -0.00000 -0.00000 -0.00000 2.65589 R50 2.04942 -0.00000 -0.00000 -0.00000 -0.00000 2.04942 R51 2.70508 -0.00000 -0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 0.00000 0.00000 0.00000 0.00000 1.55793 A2 1.87564 -0.00000 -0.00000 -0.00000 -0.00000 1.87564 A3 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A4 1.90665 -0.00000 -0.00000 -0.00000 -0.00000 1.90665 A5 2.27512 -0.00000 -0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 0.00000 -0.00000 0.00000 0.00000 1.96261 A7 1.79287 -0.00000 0.00000 0.00000 0.00000 1.79287 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87059 0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 -0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 -0.00000 0.00000 0.00000 0.00000 1.93049 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91033 -0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.97973 0.00000 -0.00000 -0.00000 -0.00000 1.97973 A17 1.85175 -0.00000 -0.00000 -0.00000 -0.00000 1.85175 A18 1.91836 -0.00000 0.00000 0.00000 0.00000 1.91836 A19 1.89485 0.00000 0.00000 0.00000 0.00000 1.89485 A20 1.86906 0.00000 0.00000 0.00000 0.00000 1.86906 A21 1.95458 0.00000 -0.00000 -0.00000 -0.00000 1.95458 A22 1.88916 0.00000 0.00000 0.00000 0.00000 1.88916 A23 1.87310 -0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89722 -0.00000 -0.00000 -0.00000 -0.00000 1.89722 A25 1.94226 -0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90639 0.00000 0.00000 0.00000 0.00000 1.90639 A27 2.14559 0.00000 -0.00000 -0.00000 -0.00000 2.14559 A28 2.10994 -0.00000 0.00000 0.00000 0.00000 2.10994 A29 2.02765 0.00000 -0.00000 -0.00000 -0.00000 2.02765 A30 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A33 1.89906 -0.00000 -0.00000 -0.00000 -0.00000 1.89906 A34 1.89556 -0.00000 -0.00000 -0.00000 -0.00000 1.89556 A35 1.88949 -0.00000 -0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 -0.00000 -0.00000 -0.00000 -0.00000 1.97867 A37 2.10640 0.00000 0.00000 0.00000 0.00000 2.10640 A38 2.19749 -0.00000 -0.00000 -0.00000 -0.00000 2.19749 A39 2.08125 0.00000 -0.00000 -0.00000 -0.00000 2.08125 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 -0.00000 0.00000 -0.00000 2.16136 A42 2.13340 0.00000 -0.00000 -0.00000 -0.00000 2.13340 A43 2.05949 0.00000 0.00000 0.00000 0.00000 2.05949 A44 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A45 1.99848 -0.00000 0.00000 -0.00000 0.00000 1.99848 A46 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A47 2.20739 -0.00000 -0.00000 -0.00000 -0.00000 2.20739 A48 2.04637 0.00000 0.00000 0.00000 0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12529 -0.00000 -0.00000 -0.00000 -0.00000 2.12529 A51 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12073 -0.00000 -0.00000 -0.00000 -0.00000 2.12073 A53 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92919 -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 0.000049 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.134866D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779955 2.571988 2 9 0 -3.577647 -1.138802 1.743286 3 9 0 -7.049571 -1.127796 -1.420183 4 8 0 -0.882454 0.273908 -1.280071 5 7 0 -2.121928 2.064590 0.711926 6 7 0 1.551452 -1.020815 0.240458 7 7 0 -1.799090 2.770802 -0.408045 8 7 0 -3.447295 3.818492 0.734072 9 7 0 8.667659 0.998218 -1.656483 10 6 0 -1.573596 -0.217643 -0.146270 11 6 0 -0.893232 -1.575711 0.259525 12 6 0 -1.442868 0.809692 1.014323 13 6 0 -3.058479 -0.466947 -0.481464 14 6 0 -0.817694 -2.546812 -0.933175 15 6 0 0.479779 -1.401767 0.870069 16 6 0 -3.987513 -0.910653 0.465093 17 6 0 -3.547715 -0.259665 -1.777327 18 6 0 2.665922 -0.992450 1.062472 19 6 0 -5.327039 -1.140310 0.184444 20 6 0 -4.884691 -0.476038 -2.111357 21 6 0 -3.104825 2.705828 1.373163 22 6 0 2.426155 -1.373426 2.361615 23 6 0 -5.752075 -0.912956 -1.118849 24 6 0 3.960953 -0.571667 0.497356 25 6 0 -2.625153 3.807579 -0.348062 26 6 0 5.140723 -0.578233 1.264591 27 6 0 4.032389 -0.149713 -0.842681 28 6 0 6.350643 -0.176123 0.717125 29 6 0 5.237579 0.254367 -1.401614 30 6 0 6.408253 0.244522 -0.624003 31 6 0 7.654124 0.659998 -1.193462 32 1 0 -1.532855 -2.017387 1.027976 33 1 0 -0.384374 1.023909 1.174681 34 1 0 -1.873926 0.421711 1.936100 35 1 0 -0.168618 -2.145211 -1.712305 36 1 0 -1.810705 -2.718071 -1.355574 37 1 0 -0.414635 -3.508510 -0.604761 38 1 0 -1.072457 1.231306 -1.347545 39 1 0 -2.850939 0.073426 -2.536657 40 1 0 -6.007283 -1.482449 0.954571 41 1 0 -5.250661 -0.312073 -3.118256 42 1 0 -3.526615 2.336872 2.297233 43 1 0 3.115651 -1.435955 3.190313 44 1 0 -2.626676 4.576435 -1.108218 45 1 0 5.120326 -0.902792 2.299032 46 1 0 3.127587 -0.142372 -1.438025 47 1 0 7.252188 -0.186761 1.319572 48 1 0 5.278694 0.578221 -2.435819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466412 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665613 4.289581 6.325958 0.000000 5 N 5.154579 3.666680 6.246510 2.951421 0.000000 6 N 2.575306 5.346033 8.760524 3.148367 4.820345 7 N 6.013325 4.803800 6.617480 2.799130 1.362825 8 N 7.242696 5.060659 6.487139 4.816561 2.198468 9 N 9.384243 12.886924 15.862129 9.584935 11.097825 10 C 3.910844 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742115 2.980822 6.412161 2.421853 1.458539 13 C 5.065559 2.381268 4.152919 2.433459 2.951269 14 C 3.921275 4.094298 6.409920 2.842709 5.066795 15 C 1.766468 4.158650 7.874734 3.047404 4.336995 16 C 5.269990 1.361551 3.602446 3.753688 3.520427 17 C 6.310295 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282283 10.028594 4.436457 5.691387 19 C 6.573571 2.343152 2.354167 4.888676 4.563152 20 C 7.452723 4.123820 2.364153 4.155882 4.696656 21 C 6.043859 3.891238 6.169318 4.229990 1.347036 22 C 1.723907 6.040117 10.205475 5.188688 5.935191 23 C 7.538891 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661885 11.190080 5.228082 6.633049 25 C 7.157824 5.454142 6.714376 4.048761 2.101147 26 C 4.723135 8.749478 12.494532 6.593946 7.748294 27 C 4.999918 8.098035 11.140018 4.952418 6.722764 28 C 6.100979 10.027497 13.602923 7.517248 8.763863 29 C 6.319790 9.462533 12.364659 6.121271 7.868056 30 C 6.794778 10.355474 13.551022 7.320226 8.823908 31 C 8.222167 11.747887 14.813719 8.545743 10.058557 32 H 2.777856 2.337681 6.100738 3.316646 4.136355 33 H 3.336642 3.898412 7.469137 2.614649 2.077560 34 H 3.494427 2.318414 6.360260 3.368771 2.063773 35 H 4.399841 4.957363 6.961895 2.559009 5.235909 36 H 4.789110 3.901168 5.475296 3.133575 5.219700 37 H 3.803830 4.597117 7.096132 3.870605 5.975614 38 H 5.272900 4.631050 6.426239 0.978399 2.457066 39 H 6.527020 4.507273 4.507546 2.343957 3.879367 40 H 6.968254 2.577459 2.617556 5.860229 5.266530 41 H 8.408998 5.207403 2.604791 4.775304 5.487057 42 H 5.952666 3.519911 6.183391 4.903520 2.135528 43 H 2.455671 6.854373 11.166171 6.236410 6.769672 44 H 8.089818 6.457504 7.224790 4.645813 3.142778 45 H 4.452009 8.718905 12.727513 7.087170 7.985895 46 H 4.934351 7.488243 10.224771 4.034683 6.086902 47 H 6.797185 10.879855 14.592194 8.552354 9.659807 48 H 7.142858 9.942226 12.487119 6.275994 8.178434 6 7 8 9 10 6 N 0.000000 7 N 5.101279 0.000000 8 N 6.974957 2.262447 0.000000 9 N 7.636445 10.688943 12.666524 0.000000 10 C 3.249702 3.008351 4.536093 10.423165 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593825 2.448668 3.626175 10.459040 1.555469 13 C 4.698872 3.474834 4.471431 11.875592 1.542526 14 C 3.052692 5.432855 7.086015 10.151962 2.572087 15 C 1.300006 4.923124 6.533875 8.898583 2.579039 16 C 5.544613 4.370890 4.767495 12.972982 2.584768 17 C 5.536453 3.757174 4.790467 12.280564 2.561106 18 C 1.385119 6.021696 7.786170 6.883047 4.476035 19 C 6.879756 5.300402 5.331534 14.276340 3.879307 20 C 6.873991 4.792095 5.348417 13.639888 3.858975 21 C 6.070569 2.209495 1.328061 12.275426 3.633184 22 C 2.321367 6.534396 8.006393 7.792701 4.860383 23 C 7.429728 5.449900 5.579600 14.555768 4.346155 24 C 2.464432 6.720859 8.614620 5.408941 5.583083 25 C 6.411222 1.326983 1.359063 11.710341 4.165201 26 C 3.758670 7.885097 9.662645 4.843259 6.870417 27 C 2.843776 6.536395 8.612693 4.844146 5.649484 28 C 4.896218 8.738909 10.580966 3.518758 7.971244 29 C 4.232024 7.538856 9.627627 3.519051 6.941958 30 C 5.092828 8.590065 10.571163 2.595956 8.009478 31 C 6.490290 9.717799 11.701837 1.164489 9.328326 32 H 3.335609 5.005975 6.148898 10.970447 2.149323 33 H 2.966663 2.749196 4.169571 9.484486 2.168089 34 H 4.085254 3.319464 3.931728 11.151863 2.198917 35 H 2.834818 5.341041 7.231891 9.378916 2.853410 36 H 4.090489 5.570070 7.054907 11.121937 2.787612 37 H 3.281543 6.433131 8.042044 10.193370 3.518978 38 H 3.805089 1.944403 4.082465 9.747802 1.947731 39 H 5.318907 3.593496 5.007877 11.589135 2.725854 40 H 7.606414 6.136428 5.890852 15.110435 4.740165 41 H 7.619188 5.363088 5.929092 14.056077 4.728893 42 H 6.425818 3.239006 2.155218 12.888917 4.038630 43 H 3.364625 7.402680 8.758687 7.761536 5.882695 44 H 7.113711 2.106051 2.154513 11.860280 5.001750 45 H 4.121713 8.288660 9.906754 5.643006 7.159436 46 H 2.464381 5.815461 7.977188 5.660483 4.876004 47 H 5.861614 9.677679 11.439572 3.502090 8.946737 48 H 4.859188 7.682077 9.833130 3.502692 7.268377 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933928 3.901256 2.499250 0.000000 16 C 3.171614 3.120330 1.398553 3.831439 4.512416 17 C 3.595417 3.656121 1.400564 3.660143 4.953162 18 C 3.694928 4.486891 5.952197 4.305139 2.232438 19 C 4.455766 4.424702 2.458295 4.854020 5.852997 20 C 4.770965 4.823808 2.447792 4.713458 6.206723 21 C 4.945999 2.546802 3.675363 6.175791 5.474928 22 C 3.934213 4.642256 6.243878 4.770223 2.452324 23 C 5.093870 5.107564 2.803684 5.201161 6.559782 24 C 4.962639 5.601490 7.088122 5.364987 3.598132 25 C 5.687575 3.498745 4.298504 6.632310 6.185607 26 C 6.197882 6.732952 8.383794 6.648925 4.749553 27 C 5.245004 5.860662 7.107145 5.410875 4.137896 28 C 7.392021 7.861233 9.489614 7.728435 5.999387 29 C 6.610251 7.125554 8.378040 6.688226 5.526299 30 C 7.576646 8.040127 9.494499 7.752512 6.331613 31 C 8.953595 9.362264 10.795221 9.062178 7.744692 32 H 1.093029 2.828544 2.647602 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169036 2.592962 34 H 2.786101 1.089042 2.835047 4.261513 3.162503 35 H 2.176583 4.217780 3.561297 1.090700 2.764378 36 H 2.180663 4.265775 2.718192 1.092622 3.454340 37 H 2.170659 4.724994 4.031900 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809302 3.776284 39 H 3.790897 3.890272 2.135157 3.683868 4.987550 40 H 5.161909 5.107970 3.433495 5.623903 6.488114 41 H 5.656269 5.730258 3.432539 5.424006 7.066266 42 H 5.137632 2.884464 3.975136 6.451678 5.662633 43 H 4.967916 5.527925 7.248503 5.805890 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021580 45 H 6.385553 6.903521 8.649507 6.957733 4.881146 46 H 4.593814 5.273471 6.267995 4.647736 3.731522 47 H 8.330711 8.757288 10.470534 8.704464 6.895202 48 H 7.070854 7.558866 8.626721 7.013537 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680700 6.871006 0.000000 19 C 1.387744 2.791070 8.042401 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831797 4.349241 6.861145 4.598268 5.043221 22 C 6.704185 7.352444 1.374919 8.056453 8.617497 23 C 2.371193 2.391565 8.696387 1.389575 1.388641 24 C 7.955757 7.851855 1.474287 9.310642 9.222795 25 C 4.977847 4.408672 7.281851 5.662628 5.154036 26 C 9.169210 9.211065 2.517354 10.538344 10.579055 27 C 8.161381 7.638300 2.491395 9.467584 9.012788 28 C 10.367282 10.208172 3.789832 11.729521 11.589780 29 C 9.483892 8.808336 3.773553 10.773665 10.173376 30 C 10.516298 10.035221 4.287114 11.844342 11.413239 31 C 11.863619 11.254682 5.718565 13.177645 12.623589 32 H 2.750826 3.875432 4.322200 3.984550 4.844169 33 H 4.150742 4.513163 3.658224 5.485831 5.770679 34 H 2.899363 4.129816 4.834594 4.175188 5.123725 35 H 4.566088 3.870117 4.130722 5.587199 5.018638 36 H 3.364533 3.039546 5.372607 4.150372 3.879087 37 H 4.545207 4.663271 4.312778 5.510256 5.607773 38 H 4.046134 2.921406 4.972801 5.106175 4.246359 39 H 3.357189 1.083065 6.672749 3.874096 2.149172 40 H 2.155460 3.874008 8.687705 1.082999 3.416575 41 H 3.846327 2.168147 8.978513 3.405824 1.083819 42 H 3.757071 4.831614 7.138384 4.449292 5.403008 43 H 7.626120 8.394138 2.219608 8.966697 9.645445 44 H 5.868162 4.968288 7.983481 6.453225 5.624269 45 H 9.290648 9.600274 2.749767 10.661864 10.942304 46 H 7.405185 6.684949 2.681092 8.666544 8.047441 47 H 11.295355 11.235391 4.663590 12.666283 12.615815 48 H 9.823168 8.890509 4.640219 11.058964 10.223068 21 22 23 24 25 21 C 0.000000 22 C 6.943277 0.000000 23 C 5.129684 8.899950 0.000000 24 C 7.837999 2.544384 9.852488 0.000000 25 C 2.099180 7.726634 5.714473 7.954201 0.000000 26 C 8.876143 3.033921 11.155532 1.407321 9.063378 27 C 8.000244 3.787476 9.818072 1.406715 7.760648 28 C 9.906660 4.420350 12.263340 2.432154 9.877723 29 C 9.127144 4.971490 11.055094 2.432734 8.692401 30 C 10.027231 5.233429 12.225310 2.812986 9.714625 31 C 11.248465 6.641163 13.498367 4.244452 10.783575 32 H 4.989890 4.226942 4.861115 5.705576 6.084145 33 H 3.204544 3.880090 6.150117 4.678301 3.884412 34 H 2.655033 4.679132 5.114107 6.091191 4.152810 35 H 6.455541 4.891352 5.748533 4.940850 6.582661 36 H 6.208014 5.794528 4.341529 6.430586 6.653008 37 H 7.054595 4.629046 5.957302 5.383817 7.647054 38 H 3.702295 5.725625 5.152571 5.655933 3.169702 39 H 4.720244 7.343989 3.376347 7.484868 4.334147 40 H 5.112841 8.550703 2.165300 10.020194 6.412491 41 H 5.821099 9.491521 2.147115 9.899186 5.615942 42 H 1.080713 7.014693 5.213797 8.231818 3.158037 43 H 7.690951 1.079840 9.873144 2.951873 8.542340 44 H 3.144050 8.542346 6.316775 8.513382 1.081193 45 H 9.029534 2.735685 11.396979 2.167909 9.443895 46 H 7.406618 4.055215 8.918748 2.150463 7.062871 47 H 10.753495 5.077856 13.250815 3.414150 10.784137 48 H 9.450843 5.912806 11.208741 3.414996 8.789668 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727255 3.727686 2.459371 2.459177 1.431467 32 H 6.831091 6.161129 8.101632 7.543379 8.420598 33 H 5.753403 4.995491 6.856376 6.231842 7.069830 34 H 7.117312 6.552305 8.335877 7.857598 8.670642 35 H 6.285415 4.731461 7.230506 5.922961 7.081699 36 H 7.730882 6.403223 8.795748 7.649563 8.767179 37 H 6.553092 5.578006 7.656447 6.836794 7.787004 38 H 6.978631 5.312396 7.832377 6.385443 7.580124 39 H 8.873602 7.092217 9.763119 8.169773 9.456223 40 H 11.188912 10.285976 12.429047 11.619598 12.634075 41 H 11.281005 9.559269 12.219611 10.642880 11.935719 42 H 9.202550 8.554572 10.313685 9.738039 10.564713 43 H 2.923185 4.331267 4.262513 5.333439 5.311709 44 H 9.619424 8.170075 10.320414 8.978467 10.031445 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414553 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387967 3.254229 0.000000 34 H 10.031684 2.624922 1.777967 0.000000 35 H 8.326685 3.063760 4.292384 4.775775 0.000000 36 H 10.050901 2.499895 4.736985 4.549434 1.775352 37 H 9.100984 2.477841 4.869307 4.902259 1.773630 38 H 8.746619 4.050811 2.622612 3.475646 3.514377 39 H 10.606817 4.337678 4.556467 4.591450 3.577254 40 H 13.994219 4.506889 6.160144 4.655519 6.453022 41 H 13.083701 5.824209 6.625323 6.122687 5.582495 42 H 11.832403 4.954357 3.585759 2.555315 6.887787 43 H 6.648928 5.159687 4.729046 5.469905 5.943495 44 H 11.001844 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864600 5.939535 7.127805 6.753323 46 H 4.603601 5.596121 4.529936 6.059542 3.866725 47 H 2.682143 8.978486 7.733291 9.167132 8.252040 48 H 2.681941 8.070456 6.730875 8.384399 6.133006 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017792 4.842552 0.000000 39 H 3.204606 4.743212 2.432627 0.000000 40 H 4.947201 6.149321 6.084136 4.957008 0.000000 41 H 4.552930 6.318387 4.793207 2.499107 4.304669 42 H 6.468369 7.230109 4.530957 5.380169 4.748017 43 H 6.824800 5.582204 6.726565 8.406938 9.393009 44 H 7.344169 8.397198 3.696317 4.729464 7.238347 45 H 8.043046 6.771823 7.496830 9.374324 11.223514 46 H 5.570256 4.957071 4.419903 6.082461 9.537619 47 H 9.782636 8.574220 8.855740 10.817179 13.327625 48 H 7.892531 7.243489 6.476725 8.145913 11.963042 41 42 43 44 45 41 H 0.000000 42 H 6.270309 0.000000 43 H 10.538327 7.691002 0.000000 44 H 5.901107 4.174042 9.359515 0.000000 45 H 11.715517 9.233906 2.257736 10.082030 0.000000 46 H 8.546755 8.023541 4.805728 7.448990 4.302888 47 H 13.267677 11.113376 4.708620 11.232726 2.452932 48 H 10.588940 10.150275 6.355236 8.957851 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690366 0.0620775 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2517845456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2931 1155. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 2 cycles NFock= 2 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 0.000000586 -0.000003306 -0.000002447 2 9 0.000000456 -0.000002859 -0.000000743 3 9 -0.000000060 0.000000822 -0.000000183 4 8 -0.000000251 0.000001519 0.000000615 5 7 -0.000000251 -0.000001313 0.000003335 6 7 0.000000155 -0.000000132 -0.000001412 7 7 -0.000000403 0.000000399 0.000003824 8 7 -0.000000393 -0.000001648 0.000005817 9 7 -0.000000321 0.000003485 -0.000000049 10 6 0.000000000 -0.000000112 0.000000114 11 6 0.000000341 -0.000000460 -0.000001755 12 6 0.000000118 -0.000001726 0.000001453 13 6 -0.000000011 0.000000201 -0.000000020 14 6 0.000000217 0.000001115 -0.000003096 15 6 0.000000218 -0.000001144 -0.000001783 16 6 0.000000190 -0.000001215 -0.000000450 17 6 -0.000000279 0.000001794 0.000000368 18 6 0.000000546 -0.000000940 -0.000001740 19 6 0.000000179 -0.000001057 -0.000000466 20 6 -0.000000260 0.000002060 0.000000312 21 6 -0.000000360 -0.000002081 0.000004239 22 6 0.000000613 -0.000002781 -0.000002131 23 6 -0.000000117 0.000000618 -0.000000166 24 6 0.000000189 -0.000000072 -0.000001354 25 6 -0.000000644 0.000000011 0.000005661 26 6 0.000000032 -0.000000954 -0.000001558 27 6 -0.000000137 0.000001622 -0.000000544 28 6 0.000000130 -0.000000076 -0.000001006 29 6 -0.000000444 0.000002581 -0.000000453 30 6 -0.000000060 0.000001811 -0.000000727 31 6 -0.000000419 0.000002652 -0.000000220 32 1 0.000000463 -0.000001588 -0.000002314 33 1 0.000000023 -0.000001601 0.000001540 34 1 0.000000245 -0.000002829 0.000000983 35 1 0.000000012 0.000002210 -0.000002681 36 1 0.000000173 0.000001504 -0.000003165 37 1 0.000000401 0.000000728 -0.000004450 38 1 -0.000000422 0.000001622 0.000001941 39 1 -0.000000450 0.000002905 0.000000702 40 1 0.000000362 -0.000002165 -0.000000834 41 1 -0.000000490 0.000003327 0.000000581 42 1 0.000000064 -0.000003569 0.000003755 43 1 0.000000753 -0.000003780 -0.000002257 44 1 -0.000000863 0.000001038 0.000006613 45 1 0.000000543 -0.000002283 -0.000001937 46 1 -0.000000175 0.000002355 -0.000000590 47 1 0.000000281 -0.000000681 -0.000001313 48 1 -0.000000481 0.000003993 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006613 RMS 0.000001804 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 0.000000038 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 61 DE= -1.96D-11 DEPred=-3.13D-12 R= 6.24D+00 Trust test= 6.24D+00 RLast= 2.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00054 0.00241 0.00298 0.00333 0.00517 Eigenvalues --- 0.00700 0.00964 0.01389 0.01418 0.01476 Eigenvalues --- 0.01740 0.01760 0.01902 0.02002 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02120 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02273 0.02399 Eigenvalues --- 0.02445 0.02611 0.02930 0.03769 0.04519 Eigenvalues --- 0.04777 0.04899 0.05343 0.05503 0.05598 Eigenvalues --- 0.05621 0.05796 0.05858 0.06520 0.07129 Eigenvalues --- 0.07957 0.08226 0.08382 0.09399 0.12584 Eigenvalues --- 0.13734 0.14867 0.15508 0.15990 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16012 0.16028 Eigenvalues --- 0.16049 0.16082 0.16112 0.16378 0.17040 Eigenvalues --- 0.17829 0.18821 0.19508 0.20053 0.21971 Eigenvalues --- 0.22426 0.22720 0.22987 0.23929 0.23968 Eigenvalues --- 0.24091 0.24368 0.24859 0.24931 0.24990 Eigenvalues --- 0.25097 0.25587 0.25770 0.26171 0.26383 Eigenvalues --- 0.27761 0.28306 0.28838 0.29062 0.30636 Eigenvalues --- 0.30980 0.31791 0.32992 0.34292 0.34426 Eigenvalues --- 0.34545 0.34683 0.34716 0.34840 0.35127 Eigenvalues --- 0.35309 0.35434 0.35465 0.35538 0.35626 Eigenvalues --- 0.35667 0.35704 0.35705 0.35941 0.36144 Eigenvalues --- 0.36158 0.40735 0.41251 0.41382 0.41435 Eigenvalues --- 0.42069 0.42570 0.43944 0.44415 0.45182 Eigenvalues --- 0.45641 0.46192 0.46271 0.46931 0.47126 Eigenvalues --- 0.47167 0.48138 0.48775 0.49432 0.50598 Eigenvalues --- 0.51270 0.53119 0.53737 0.55081 0.59417 Eigenvalues --- 0.62278 0.63604 1.25512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.05680783D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.39001143D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002294 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 0.00000 0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97109 -0.00000 0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 -0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 0.00000 0.00000 0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 -0.00000 0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 -0.00000 0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04680 R47 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R50 2.04942 0.00000 0.00000 0.00000 0.00000 2.04942 R51 2.70508 -0.00000 0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 0.00000 0.00000 0.00000 0.00000 1.55793 A2 1.87564 -0.00000 0.00000 -0.00000 -0.00000 1.87564 A3 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A4 1.90665 -0.00000 0.00000 0.00000 0.00000 1.90665 A5 2.27512 -0.00000 0.00000 0.00000 0.00000 2.27512 A6 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A7 1.79287 -0.00000 0.00000 -0.00000 -0.00000 1.79287 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87059 -0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 -0.00000 0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 -0.00000 0.00000 -0.00000 -0.00000 1.92814 A15 1.94555 0.00000 0.00000 -0.00000 -0.00000 1.94555 A16 1.97973 -0.00000 0.00000 0.00000 0.00000 1.97973 A17 1.85175 0.00000 0.00000 -0.00000 -0.00000 1.85175 A18 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A19 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A20 1.86906 -0.00000 0.00000 -0.00000 -0.00000 1.86906 A21 1.95458 0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88916 -0.00000 0.00000 -0.00000 -0.00000 1.88916 A23 1.87310 -0.00000 0.00000 -0.00000 -0.00000 1.87310 A24 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A25 1.94226 0.00000 0.00000 0.00000 0.00000 1.94226 A26 1.90639 0.00000 0.00000 0.00000 0.00000 1.90639 A27 2.14559 -0.00000 0.00000 -0.00000 -0.00000 2.14559 A28 2.10994 0.00000 0.00000 0.00000 0.00000 2.10994 A29 2.02765 -0.00000 0.00000 -0.00000 -0.00000 2.02765 A30 1.92866 0.00000 0.00000 0.00000 0.00000 1.92866 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91789 0.00000 0.00000 0.00000 0.00000 1.91789 A33 1.89906 -0.00000 0.00000 -0.00000 -0.00000 1.89906 A34 1.89556 -0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88949 -0.00000 0.00000 -0.00000 -0.00000 1.88949 A36 1.97867 -0.00000 0.00000 -0.00000 -0.00000 1.97867 A37 2.10640 -0.00000 0.00000 -0.00000 -0.00000 2.10640 A38 2.19749 0.00000 0.00000 0.00000 0.00000 2.19749 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 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0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00189 D104 -3.13604 -0.00000 0.00000 -0.00001 -0.00001 -3.13604 D105 3.13967 -0.00000 0.00000 0.00000 0.00000 3.13968 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D107 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D108 -3.14140 0.00000 0.00000 0.00000 0.00000 -3.14140 D109 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00112 D110 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D111 3.13687 0.00000 0.00000 0.00000 0.00000 3.13688 D112 -0.00293 0.00000 0.00000 0.00000 0.00000 -0.00293 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14067 0.00000 0.00000 -0.00000 -0.00000 -3.14067 D115 3.14013 -0.00000 0.00000 -0.00000 -0.00000 3.14013 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D119 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D120 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 0.00000 0.00000 -0.00054 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 0.000023 0.000004 NO Predicted change in Energy=-2.827397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764126 -1.779971 2.571977 2 9 0 -3.577643 -1.138805 1.743286 3 9 0 -7.049577 -1.127783 -1.420172 4 8 0 -0.882457 0.273908 -1.280076 5 7 0 -2.121922 2.064587 0.711929 6 7 0 1.551451 -1.020819 0.240453 7 7 0 -1.799087 2.770801 -0.408041 8 7 0 -3.447286 3.818491 0.734085 9 7 0 8.667660 0.998226 -1.656474 10 6 0 -1.573595 -0.217645 -0.146274 11 6 0 -0.893233 -1.575715 0.259516 12 6 0 -1.442862 0.809687 1.014321 13 6 0 -3.058480 -0.466946 -0.481464 14 6 0 -0.817696 -2.546811 -0.933188 15 6 0 0.479778 -1.401775 0.870060 16 6 0 -3.987513 -0.910652 0.465094 17 6 0 -3.547720 -0.259660 -1.777326 18 6 0 2.665920 -0.992456 1.062468 19 6 0 -5.327039 -1.140305 0.184449 20 6 0 -4.884697 -0.476029 -2.111352 21 6 0 -3.104815 2.705825 1.373172 22 6 0 2.426152 -1.373439 2.361608 23 6 0 -5.752079 -0.912947 -1.118842 24 6 0 3.960952 -0.571667 0.497355 25 6 0 -2.625148 3.807578 -0.348053 26 6 0 5.140712 -0.578191 1.264605 27 6 0 4.032397 -0.149752 -0.842693 28 6 0 6.350633 -0.176079 0.717142 29 6 0 5.237588 0.254329 -1.401624 30 6 0 6.408253 0.244526 -0.623999 31 6 0 7.654124 0.660005 -1.193455 32 1 0 -1.532857 -2.017394 1.027965 33 1 0 -0.384368 1.023902 1.174676 34 1 0 -1.873918 0.421705 1.936098 35 1 0 -0.168620 -2.145209 -1.712318 36 1 0 -1.810707 -2.718068 -1.355589 37 1 0 -0.414639 -3.508512 -0.604779 38 1 0 -1.072458 1.231306 -1.347547 39 1 0 -2.850945 0.073430 -2.536657 40 1 0 -6.007282 -1.482443 0.954578 41 1 0 -5.250670 -0.312061 -3.118249 42 1 0 -3.526602 2.336867 2.297242 43 1 0 3.115648 -1.435975 3.190307 44 1 0 -2.626672 4.576437 -1.108206 45 1 0 5.120308 -0.902715 2.299057 46 1 0 3.127603 -0.142443 -1.438049 47 1 0 7.252170 -0.186683 1.319600 48 1 0 5.278710 0.578153 -2.435838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466406 0.000000 3 F 8.798668 4.697011 0.000000 4 O 4.665616 4.289580 6.325958 0.000000 5 N 5.154578 3.666679 6.246508 2.951422 0.000000 6 N 2.575306 5.346029 8.760525 3.148370 4.820341 7 N 6.013326 4.803798 6.617478 2.799130 1.362826 8 N 7.242694 5.060658 6.487137 4.816561 2.198468 9 N 9.384243 12.886919 15.862134 9.584938 11.097816 10 C 3.910843 2.904337 5.695397 1.415911 2.499151 11 C 2.852374 3.098148 6.397075 2.406567 3.868611 12 C 3.742114 2.980821 6.412160 2.421853 1.458539 13 C 5.065556 2.381268 4.152919 2.433459 2.951268 14 C 3.921274 4.094301 6.409925 2.842707 5.066795 15 C 1.766468 4.158647 7.874733 3.047406 4.336994 16 C 5.269985 1.361551 3.602446 3.753688 3.520426 17 C 6.310293 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282277 10.028594 4.436459 5.691381 19 C 6.573565 2.343152 2.354167 4.888676 4.563151 20 C 7.452720 4.123820 2.364153 4.155882 4.696655 21 C 6.043856 3.891237 6.169316 4.229991 1.347037 22 C 1.723907 6.040110 10.205472 5.188691 5.935186 23 C 7.538887 3.601522 1.349242 5.014763 5.039392 24 C 3.997968 7.661879 11.190081 5.228084 6.633040 25 C 7.157825 5.454140 6.714373 4.048761 2.101147 26 C 4.723135 8.749465 12.494528 6.593940 7.748263 27 C 4.999918 8.098038 11.140026 4.952431 6.722781 28 C 6.100979 10.027485 13.602922 7.517244 8.763834 29 C 6.319790 9.462535 12.364668 6.121283 7.868070 30 C 6.794779 10.355469 13.551026 7.320228 8.823900 31 C 8.222167 11.747882 14.813724 8.545746 10.058549 32 H 2.777855 2.337681 6.100736 3.316645 4.136356 33 H 3.336644 3.898412 7.469136 2.614649 2.077559 34 H 3.494423 2.318414 6.360260 3.368771 2.063773 35 H 4.399841 4.957366 6.961902 2.559008 5.235909 36 H 4.789109 3.901174 5.475302 3.133572 5.219700 37 H 3.803830 4.597120 7.096136 3.870604 5.975614 38 H 5.272902 4.631050 6.426238 0.978399 2.457066 39 H 6.527020 4.507274 4.507546 2.343957 3.879368 40 H 6.968247 2.577459 2.617556 5.860229 5.266529 41 H 8.408996 5.207403 2.604791 4.775304 5.487057 42 H 5.952661 3.519910 6.183391 4.903520 2.135528 43 H 2.455670 6.854364 11.166167 6.236414 6.769669 44 H 8.089820 6.457502 7.224786 4.645813 3.142778 45 H 4.452009 8.718885 12.727506 7.087158 7.985846 46 H 4.934352 7.488253 10.224784 4.034709 6.086944 47 H 6.797185 10.879838 14.592189 8.552345 9.659766 48 H 7.142859 9.942233 12.487132 6.276011 8.178464 6 7 8 9 10 6 N 0.000000 7 N 5.101277 0.000000 8 N 6.974953 2.262447 0.000000 9 N 7.636445 10.688938 12.666514 0.000000 10 C 3.249701 3.008351 4.536094 10.423164 0.000000 11 C 2.506941 4.489811 5.987141 10.084982 1.572231 12 C 3.593819 2.448668 3.626176 10.459032 1.555469 13 C 4.698872 3.474833 4.471431 11.875594 1.542526 14 C 3.052694 5.432854 7.086015 10.151965 2.572087 15 C 1.300006 4.923125 6.533874 8.898583 2.579039 16 C 5.544612 4.370888 4.767493 12.972982 2.584768 17 C 5.536455 3.757173 4.790468 12.280569 2.561106 18 C 1.385119 6.021693 7.786163 6.883047 4.476034 19 C 6.879756 5.300400 5.331531 14.276341 3.879307 20 C 6.873993 4.792093 5.348416 13.639895 3.858975 21 C 6.070563 2.209495 1.328061 12.275415 3.633184 22 C 2.321367 6.534395 8.006388 7.792701 4.860382 23 C 7.429729 5.449897 5.579598 14.555772 4.346155 24 C 2.464433 6.720854 8.614611 5.408941 5.583081 25 C 6.411219 1.326983 1.359063 11.710334 4.165201 26 C 3.758670 7.885068 9.662607 4.843259 6.870407 27 C 2.843775 6.536418 8.612714 4.844146 5.649492 28 C 4.896219 8.738882 10.580930 3.518758 7.971236 29 C 4.232024 7.538874 9.627644 3.519052 6.941965 30 C 5.092828 8.590060 10.571153 2.595956 8.009477 31 C 6.490291 9.717794 11.701827 1.164489 9.328325 32 H 3.335610 5.005976 6.148899 10.970447 2.149323 33 H 2.966656 2.749196 4.169571 9.484475 2.168089 34 H 4.085247 3.319464 3.931728 11.151852 2.198917 35 H 2.834820 5.341040 7.231891 9.378920 2.853410 36 H 4.090490 5.570068 7.054908 11.121940 2.787611 37 H 3.281545 6.433130 8.042044 10.193375 3.518978 38 H 3.805089 1.944403 4.082466 9.747802 1.947731 39 H 5.318911 3.593497 5.007879 11.589143 2.725854 40 H 7.606413 6.136426 5.890849 15.110434 4.740165 41 H 7.619191 5.363086 5.929092 14.056086 4.728893 42 H 6.425812 3.239007 2.155218 12.888904 4.038631 43 H 3.364625 7.402680 8.758683 7.761537 5.882694 44 H 7.113710 2.106051 2.154513 11.860275 5.001750 45 H 4.121715 8.288614 9.906694 5.643005 7.159420 46 H 2.464379 5.815512 7.977238 5.660483 4.876023 47 H 5.861615 9.677639 11.439519 3.502091 8.946724 48 H 4.859187 7.682114 9.833168 3.502692 7.268389 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930611 3.090470 0.000000 15 C 1.512673 2.933926 3.901255 2.499250 0.000000 16 C 3.171614 3.120330 1.398553 3.831442 4.512415 17 C 3.595417 3.656121 1.400564 3.660145 4.953162 18 C 3.694928 4.486884 5.952196 4.305142 2.232438 19 C 4.455767 4.424702 2.458295 4.854025 5.852996 20 C 4.770965 4.823808 2.447792 4.713461 6.206724 21 C 4.945999 2.546802 3.675363 6.175791 5.474926 22 C 3.934212 4.642251 6.243875 4.770224 2.452324 23 C 5.093871 5.107563 2.803684 5.201165 6.559782 24 C 4.962639 5.601482 7.088122 5.364990 3.598132 25 C 5.687576 3.498745 4.298503 6.632310 6.185607 26 C 6.197883 6.732927 8.383787 6.648939 4.749554 27 C 5.245004 5.860673 7.107153 5.410867 4.137896 28 C 7.392022 7.861209 9.489608 7.728447 5.999387 29 C 6.610250 7.125562 8.378047 6.688219 5.526299 30 C 7.576646 8.040119 9.494500 7.752515 6.331613 31 C 8.953595 9.362256 10.795222 9.062181 7.744692 32 H 1.093029 2.828546 2.647601 2.153569 2.110597 33 H 2.802582 1.091793 3.480847 4.169035 2.592961 34 H 2.786101 1.089042 2.835047 4.261513 3.162499 35 H 2.176583 4.217779 3.561300 1.090700 2.764378 36 H 2.180663 4.265775 2.718195 1.092622 3.454340 37 H 2.170659 4.724994 4.031901 1.093241 2.722769 38 H 3.239466 2.427629 2.752897 3.809300 3.776285 39 H 3.790897 3.890272 2.135157 3.683868 4.987552 40 H 5.161909 5.107970 3.433495 5.623908 6.488112 41 H 5.656269 5.730258 3.432539 5.424008 7.066267 42 H 5.137631 2.884464 3.975137 6.451679 5.662630 43 H 4.967916 5.527922 7.248501 5.805890 3.511769 44 H 6.536394 4.482737 5.100487 7.351441 7.021580 45 H 6.385556 6.903482 8.649494 6.957754 4.881148 46 H 4.593812 5.273502 6.268012 4.647714 3.731522 47 H 8.330713 8.757256 10.470524 8.704481 6.895203 48 H 7.070852 7.558885 8.626734 7.013524 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680697 6.871007 0.000000 19 C 1.387744 2.791070 8.042399 0.000000 20 C 2.762591 1.394954 8.206805 2.430562 0.000000 21 C 3.831796 4.349241 6.861137 4.598267 5.043221 22 C 6.704180 7.352444 1.374919 8.056448 8.617496 23 C 2.371193 2.391565 8.696387 1.389575 1.388641 24 C 7.955755 7.851857 1.474287 9.310641 9.222798 25 C 4.977845 4.408672 7.281847 5.662625 5.154035 26 C 9.169200 9.211062 2.517354 10.538336 10.579053 27 C 8.161386 7.638311 2.491395 9.467590 9.012798 28 C 10.367274 10.208170 3.789832 11.729515 11.589779 29 C 9.483897 8.808346 3.773552 10.773671 10.173386 30 C 10.516297 10.035226 4.287114 11.844342 11.413244 31 C 11.863618 11.254687 5.718565 13.177645 12.623595 32 H 2.750824 3.875429 4.322200 3.984548 4.844166 33 H 4.150741 4.513163 3.658216 5.485831 5.770679 34 H 2.899363 4.129817 4.834585 4.175188 5.123726 35 H 4.566092 3.870121 4.130725 5.587204 5.018643 36 H 3.364539 3.039547 5.372609 4.150379 3.879089 37 H 4.545210 4.663271 4.312783 5.510260 5.607775 38 H 4.046133 2.921406 4.972801 5.106174 4.246359 39 H 3.357189 1.083065 6.672752 3.874096 2.149172 40 H 2.155460 3.874008 8.687702 1.082999 3.416576 41 H 3.846327 2.168147 8.978515 3.405824 1.083819 42 H 3.757071 4.831615 7.138374 4.449291 5.403009 43 H 7.626115 8.394138 2.219608 8.966692 9.645444 44 H 5.868160 4.968288 7.983478 6.453222 5.624267 45 H 9.290633 9.600266 2.749768 10.661851 10.942298 46 H 7.405198 6.684967 2.681092 8.666556 8.047457 47 H 11.295343 11.235386 4.663590 12.666273 12.615811 48 H 9.823178 8.890525 4.640218 11.058974 10.223083 21 22 23 24 25 21 C 0.000000 22 C 6.943270 0.000000 23 C 5.129683 8.899947 0.000000 24 C 7.837989 2.544383 9.852489 0.000000 25 C 2.099180 7.726631 5.714471 7.954194 0.000000 26 C 8.876107 3.033920 11.155527 1.407321 9.063345 27 C 8.000261 3.787477 9.818080 1.406715 7.760672 28 C 9.906626 4.420349 12.263338 2.432154 9.877692 29 C 9.127158 4.971491 11.055102 2.432734 8.692422 30 C 10.027220 5.233430 12.225313 2.812986 9.714618 31 C 11.248454 6.641163 13.498371 4.244452 10.783568 32 H 4.989891 4.226942 4.861113 5.705576 6.084145 33 H 3.204544 3.880087 6.150116 4.678291 3.884411 34 H 2.655033 4.679124 5.114107 6.091180 4.152810 35 H 6.455541 4.891354 5.748539 4.940854 6.582661 36 H 6.208016 5.794529 4.341535 6.430589 6.653007 37 H 7.054595 4.629048 5.957305 5.383822 7.647054 38 H 3.702295 5.725626 5.152571 5.655933 3.169702 39 H 4.720245 7.343990 3.376347 7.484872 4.334148 40 H 5.112839 8.550697 2.165300 10.020192 6.412488 41 H 5.821099 9.491521 2.147115 9.899190 5.615941 42 H 1.080713 7.014684 5.213796 8.231805 3.158037 43 H 7.690945 1.079840 9.873140 2.951873 8.542339 44 H 3.144050 8.542346 6.316772 8.513377 1.081193 45 H 9.029478 2.735684 11.396970 2.167909 9.443841 46 H 7.406661 4.055216 8.918762 2.150463 7.062924 47 H 10.753446 5.077855 13.250809 3.414150 10.784089 48 H 9.450875 5.912807 11.208754 3.414996 8.789709 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727255 3.727686 2.459371 2.459177 1.431467 32 H 6.831092 6.161128 8.101633 7.543378 8.420599 33 H 5.753373 4.995503 6.856349 6.231849 7.069820 34 H 7.117284 6.552312 8.335852 7.857603 8.670631 35 H 6.285429 4.731452 7.230518 5.922955 7.081703 36 H 7.730894 6.403216 8.795760 7.649557 8.767183 37 H 6.553114 5.577992 7.656466 6.836783 7.787009 38 H 6.978617 5.312414 7.832365 6.385459 7.580124 39 H 8.873601 7.092230 9.763119 8.169785 9.456230 40 H 11.188903 10.285981 12.429039 11.619602 12.634074 41 H 11.281005 9.559280 12.219613 10.642892 11.935726 42 H 9.202512 8.554585 10.313650 9.738049 10.564699 43 H 2.923184 4.331268 4.262512 5.333440 5.311709 44 H 9.619391 8.170102 10.320383 8.978491 10.031440 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414396 2.162340 48 H 3.879363 2.149710 3.414553 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823634 0.000000 33 H 8.387956 3.254232 0.000000 34 H 10.031673 2.624925 1.777967 0.000000 35 H 8.326689 3.063760 4.292381 4.775775 0.000000 36 H 10.050905 2.499894 4.736984 4.549436 1.775352 37 H 9.100989 2.477841 4.869306 4.902260 1.773629 38 H 8.746619 4.050811 2.622611 3.475646 3.514375 39 H 10.606825 4.337676 4.556467 4.591451 3.577257 40 H 13.994218 4.506888 6.160144 4.655519 6.453027 41 H 13.083709 5.824207 6.625323 6.122687 5.582501 42 H 11.832390 4.954358 3.585759 2.555315 6.887787 43 H 6.648929 5.159686 4.729045 5.469897 5.943496 44 H 11.001840 7.016998 4.781212 5.205404 7.182443 45 H 4.589113 6.864603 5.939490 7.127764 6.753345 46 H 4.603601 5.596119 4.529970 6.059566 3.866701 47 H 2.682144 8.978488 7.733254 9.167098 8.252058 48 H 2.681941 8.070454 6.730895 8.384413 6.132991 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017790 4.842551 0.000000 39 H 3.204603 4.743211 2.432628 0.000000 40 H 4.947209 6.149325 6.084135 4.957008 0.000000 41 H 4.552932 6.318388 4.793207 2.499107 4.304669 42 H 6.468372 7.230110 4.530957 5.380171 4.748016 43 H 6.824800 5.582204 6.726568 8.406940 9.393002 44 H 7.344167 8.397197 3.696318 4.729465 7.238344 45 H 8.043066 6.771858 7.496806 9.374319 11.223500 46 H 5.570238 4.957038 4.419941 6.082481 9.537629 47 H 9.782652 8.574248 8.855720 10.817177 13.327614 48 H 7.892518 7.243468 6.476752 8.145931 11.963051 41 42 43 44 45 41 H 0.000000 42 H 6.270309 0.000000 43 H 10.538327 7.690993 0.000000 44 H 5.901106 4.174042 9.359516 0.000000 45 H 11.715514 9.233847 2.257732 10.081976 0.000000 46 H 8.546771 8.023578 4.805730 7.449047 4.302888 47 H 13.267676 11.113325 4.708618 11.232679 2.452932 48 H 10.588957 10.150302 6.355238 8.957898 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310782 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620775 0.0589373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2519668519 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 -0.000001 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 4.43D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1637 723. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000773 -0.000003332 -0.000002313 2 9 0.000000424 -0.000002839 -0.000000842 3 9 -0.000000077 0.000000818 -0.000000197 4 8 -0.000000217 0.000001565 0.000000628 5 7 -0.000000141 -0.000001341 0.000003119 6 7 0.000000190 -0.000000079 -0.000001593 7 7 -0.000000511 0.000000162 0.000004308 8 7 -0.000000475 -0.000001377 0.000005640 9 7 -0.000000601 0.000003384 0.000000083 10 6 -0.000000017 0.000000017 0.000000120 11 6 0.000000209 -0.000000531 -0.000001880 12 6 -0.000000019 -0.000001412 0.000001414 13 6 -0.000000048 0.000000123 0.000000010 14 6 0.000000202 0.000001049 -0.000003147 15 6 0.000000524 -0.000001000 -0.000001748 16 6 0.000000145 -0.000001255 -0.000000349 17 6 -0.000000281 0.000001823 0.000000356 18 6 -0.000000083 -0.000001182 -0.000001533 19 6 0.000000248 -0.000001033 -0.000000503 20 6 -0.000000348 0.000002032 0.000000326 21 6 -0.000000018 -0.000002382 0.000004120 22 6 0.000000585 -0.000002749 -0.000001968 23 6 -0.000000020 0.000000611 -0.000000133 24 6 0.000000139 -0.000000124 -0.000001212 25 6 -0.000000716 0.000000087 0.000005616 26 6 0.000000647 -0.000000883 -0.000001401 27 6 -0.000000129 0.000001788 -0.000001058 28 6 0.000000127 0.000000002 -0.000001321 29 6 -0.000000085 0.000002637 -0.000000355 30 6 -0.000000259 0.000001682 -0.000000498 31 6 -0.000000151 0.000002759 -0.000000364 32 1 0.000000447 -0.000001614 -0.000002256 33 1 0.000000042 -0.000001655 0.000001539 34 1 0.000000247 -0.000002869 0.000000994 35 1 0.000000029 0.000002239 -0.000002680 36 1 0.000000155 0.000001508 -0.000003169 37 1 0.000000405 0.000000710 -0.000004435 38 1 -0.000000426 0.000001590 0.000001911 39 1 -0.000000425 0.000002924 0.000000698 40 1 0.000000366 -0.000002169 -0.000000844 41 1 -0.000000483 0.000003327 0.000000584 42 1 -0.000000020 -0.000003591 0.000003863 43 1 0.000000716 -0.000003765 -0.000002335 44 1 -0.000000872 0.000001069 0.000006602 45 1 0.000000447 -0.000002330 -0.000001889 46 1 -0.000000295 0.000002339 -0.000000584 47 1 0.000000173 -0.000000703 -0.000001359 48 1 -0.000000525 0.000003971 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006602 RMS 0.000001804 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 0.000000048 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 62 DE= 5.91D-11 DEPred=-2.83D-12 R=-2.09D+01 Trust test=-2.09D+01 RLast= 8.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 -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 --- 0.00054 0.00241 0.00308 0.00326 0.00522 Eigenvalues --- 0.00706 0.00964 0.01385 0.01427 0.01477 Eigenvalues --- 0.01743 0.01753 0.01915 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02121 0.02131 Eigenvalues --- 0.02132 0.02146 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02274 0.02401 Eigenvalues --- 0.02445 0.02601 0.02932 0.03768 0.04506 Eigenvalues --- 0.04776 0.04896 0.05339 0.05504 0.05601 Eigenvalues --- 0.05622 0.05800 0.05869 0.06524 0.07135 Eigenvalues --- 0.07939 0.08238 0.08386 0.09400 0.12601 Eigenvalues --- 0.13836 0.14916 0.15528 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16012 0.16030 Eigenvalues --- 0.16054 0.16082 0.16117 0.16376 0.17051 Eigenvalues --- 0.17839 0.18838 0.19474 0.20044 0.21978 Eigenvalues --- 0.22432 0.22757 0.23023 0.23946 0.23971 Eigenvalues --- 0.24117 0.24386 0.24860 0.24949 0.24993 Eigenvalues --- 0.25095 0.25605 0.25776 0.26167 0.26380 Eigenvalues --- 0.27723 0.28329 0.28825 0.29092 0.30566 Eigenvalues --- 0.31008 0.31814 0.33097 0.34321 0.34428 Eigenvalues --- 0.34545 0.34673 0.34719 0.34840 0.35171 Eigenvalues --- 0.35350 0.35436 0.35463 0.35539 0.35624 Eigenvalues --- 0.35667 0.35691 0.35737 0.35958 0.36146 Eigenvalues --- 0.36208 0.40732 0.41141 0.41437 0.41593 Eigenvalues --- 0.42079 0.42573 0.43942 0.44334 0.45246 Eigenvalues --- 0.45662 0.46251 0.46286 0.46961 0.47123 Eigenvalues --- 0.47199 0.48158 0.48762 0.49498 0.50581 Eigenvalues --- 0.51253 0.53054 0.53739 0.55127 0.59544 Eigenvalues --- 0.62190 0.63642 1.25604 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.02133637D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 5.35652200D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003948 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 -0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59822 0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 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2.10400 A59 2.25213 0.00000 0.00000 -0.00000 -0.00000 2.25213 A60 2.06867 -0.00000 0.00000 0.00000 0.00000 2.06867 A61 2.08420 -0.00000 0.00000 -0.00000 -0.00000 2.08420 A62 2.13031 0.00000 0.00000 0.00000 0.00000 2.13031 A63 2.12478 0.00000 0.00000 -0.00000 -0.00000 2.12478 A64 2.08905 0.00000 0.00000 0.00000 0.00000 2.08905 A65 2.06936 -0.00000 0.00000 0.00000 0.00000 2.06936 A66 2.00297 -0.00000 0.00000 -0.00000 -0.00000 2.00297 A67 2.12315 0.00000 0.00000 0.00000 0.00000 2.12315 A68 2.15705 0.00000 0.00000 0.00000 0.00000 2.15705 A69 2.11126 -0.00000 0.00000 -0.00000 -0.00000 2.11126 A70 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A71 2.07092 0.00000 0.00000 0.00000 0.00000 2.07092 A72 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A73 2.07512 0.00000 0.00000 0.00000 0.00000 2.07512 A74 2.09649 0.00000 0.00000 0.00000 0.00000 2.09649 A75 2.09269 0.00000 0.00000 0.00000 0.00000 2.09269 A76 2.09777 -0.00000 0.00000 -0.00000 -0.00000 2.09777 A77 2.09273 -0.00000 0.00000 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0.00000 -3.13918 D102 0.00607 -0.00000 0.00000 0.00001 0.00001 0.00608 D103 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D104 -3.13604 0.00000 0.00000 0.00001 0.00001 -3.13604 D105 3.13968 0.00000 0.00000 -0.00000 -0.00000 3.13967 D106 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00032 D107 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D108 -3.14140 0.00000 0.00000 -0.00000 -0.00000 -3.14140 D109 -0.00112 0.00000 0.00000 -0.00000 -0.00000 -0.00112 D110 -3.14092 0.00000 0.00000 0.00000 0.00000 -3.14092 D111 3.13688 -0.00000 0.00000 -0.00001 -0.00001 3.13687 D112 -0.00293 -0.00000 0.00000 -0.00000 -0.00000 -0.00293 D113 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D114 -3.14067 0.00000 0.00000 0.00000 0.00000 -3.14067 D115 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D119 3.13964 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D120 -0.00153 -0.00000 0.00000 -0.00000 -0.00000 -0.00154 D121 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-7.551526D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764130 -1.779942 2.571995 2 9 0 -3.577649 -1.138799 1.743287 3 9 0 -7.049568 -1.127806 -1.420188 4 8 0 -0.882453 0.273909 -1.280068 5 7 0 -2.121933 2.064593 0.711924 6 7 0 1.551452 -1.020812 0.240462 7 7 0 -1.799092 2.770804 -0.408046 8 7 0 -3.447306 3.818491 0.734062 9 7 0 8.667661 0.998210 -1.656489 10 6 0 -1.573596 -0.217641 -0.146267 11 6 0 -0.893231 -1.575707 0.259532 12 6 0 -1.442871 0.809696 1.014325 13 6 0 -3.058478 -0.466948 -0.481463 14 6 0 -0.817692 -2.546811 -0.933166 15 6 0 0.479780 -1.401761 0.870074 16 6 0 -3.987514 -0.910654 0.465092 17 6 0 -3.547712 -0.259669 -1.777328 18 6 0 2.665923 -0.992446 1.062475 19 6 0 -5.327038 -1.140313 0.184441 20 6 0 -4.884687 -0.476044 -2.111360 21 6 0 -3.104834 2.705829 1.373156 22 6 0 2.426157 -1.373415 2.361620 23 6 0 -5.752072 -0.912962 -1.118853 24 6 0 3.960955 -0.571666 0.497356 25 6 0 -2.625158 3.807578 -0.348069 26 6 0 5.140731 -0.578264 1.264581 27 6 0 4.032384 -0.149684 -0.842672 28 6 0 6.350651 -0.176155 0.717114 29 6 0 5.237574 0.254393 -1.401607 30 6 0 6.408255 0.244518 -0.624006 31 6 0 7.654125 0.659992 -1.193466 32 1 0 -1.532854 -2.017382 1.027984 33 1 0 -0.384378 1.023914 1.174683 34 1 0 -1.873931 0.421717 1.936101 35 1 0 -0.168617 -2.145212 -1.712298 36 1 0 -1.810703 -2.718073 -1.355565 37 1 0 -0.414632 -3.508508 -0.604750 38 1 0 -1.072456 1.231307 -1.347543 39 1 0 -2.850935 0.073421 -2.536657 40 1 0 -6.007283 -1.482452 0.954567 41 1 0 -5.250656 -0.312082 -3.118260 42 1 0 -3.526627 2.336873 2.297225 43 1 0 3.115653 -1.435940 3.190318 44 1 0 -2.626681 4.576433 -1.108226 45 1 0 5.120339 -0.902848 2.299014 46 1 0 3.127577 -0.142320 -1.438009 47 1 0 7.252201 -0.186818 1.319552 48 1 0 5.278684 0.578270 -2.435805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466416 0.000000 3 F 8.798675 4.697011 0.000000 4 O 4.665611 4.289581 6.325958 0.000000 5 N 5.154578 3.666680 6.246511 2.951421 0.000000 6 N 2.575306 5.346035 8.760523 3.148366 4.820348 7 N 6.013322 4.803800 6.617483 2.799131 1.362825 8 N 7.242696 5.060657 6.487136 4.816560 2.198468 9 N 9.384243 12.886928 15.862127 9.584935 11.097832 10 C 3.910843 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098148 6.397074 2.406567 3.868611 12 C 3.742114 2.980822 6.412161 2.421853 1.458539 13 C 5.065559 2.381268 4.152919 2.433459 2.951269 14 C 3.921275 4.094296 6.409918 2.842710 5.066795 15 C 1.766468 4.158652 7.874734 3.047402 4.336995 16 C 5.269992 1.361551 3.602445 3.753688 3.520427 17 C 6.310295 3.628842 3.625493 2.763256 3.692075 18 C 2.552571 6.282286 10.028594 4.436455 5.691391 19 C 6.573573 2.343152 2.354167 4.888676 4.563153 20 C 7.452724 4.123820 2.364153 4.155882 4.696656 21 C 6.043860 3.891236 6.169315 4.229989 1.347036 22 C 1.723907 6.040121 10.205476 5.188686 5.935193 23 C 7.538893 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661888 11.190079 5.228081 6.633055 25 C 7.157823 5.454141 6.714376 4.048760 2.101147 26 C 4.723135 8.749487 12.494534 6.593951 7.748317 27 C 4.999918 8.098033 11.140013 4.952410 6.722753 28 C 6.100978 10.027506 13.602925 7.517253 8.763884 29 C 6.319790 9.462532 12.364654 6.121265 7.868048 30 C 6.794778 10.355478 13.551021 7.320225 8.823915 31 C 8.222166 11.747891 14.813717 8.545743 10.058565 32 H 2.777856 2.337681 6.100739 3.316646 4.136354 33 H 3.336639 3.898413 7.469137 2.614649 2.077560 34 H 3.494428 2.318414 6.360261 3.368771 2.063773 35 H 4.399841 4.957361 6.961891 2.559010 5.235909 36 H 4.789111 3.901165 5.475293 3.133577 5.219700 37 H 3.803831 4.597116 7.096129 3.870606 5.975614 38 H 5.272898 4.631050 6.426239 0.978399 2.457066 39 H 6.527019 4.507274 4.507546 2.343957 3.879367 40 H 6.968257 2.577459 2.617556 5.860229 5.266531 41 H 8.408999 5.207403 2.604791 4.775305 5.487058 42 H 5.952668 3.519907 6.183387 4.903519 2.135528 43 H 2.455671 6.854377 11.166173 6.236408 6.769673 44 H 8.089817 6.457503 7.224790 4.645813 3.142779 45 H 4.452008 8.718917 12.727518 7.087178 7.985929 46 H 4.934351 7.488236 10.224763 4.034666 6.086873 47 H 6.797185 10.879866 14.592197 8.552361 9.659837 48 H 7.142858 9.942222 12.487112 6.275983 8.178415 6 7 8 9 10 6 N 0.000000 7 N 5.101281 0.000000 8 N 6.974961 2.262447 0.000000 9 N 7.636445 10.688949 12.666536 0.000000 10 C 3.249703 3.008352 4.536092 10.423167 0.000000 11 C 2.506940 4.489811 5.987140 10.084981 1.572232 12 C 3.593828 2.448668 3.626176 10.459046 1.555469 13 C 4.698872 3.474835 4.471429 11.875593 1.542526 14 C 3.052691 5.432856 7.086013 10.151960 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544614 4.370891 4.767492 12.972984 2.584768 17 C 5.536452 3.757176 4.790464 12.280562 2.561106 18 C 1.385119 6.021698 7.786176 6.883047 4.476036 19 C 6.879757 5.300404 5.331531 14.276341 3.879307 20 C 6.873990 4.792097 5.348413 13.639886 3.858975 21 C 6.070573 2.209494 1.328061 12.275437 3.633182 22 C 2.321367 6.534396 8.006397 7.792700 4.860384 23 C 7.429727 5.449902 5.579596 14.555767 4.346155 24 C 2.464432 6.720863 8.614629 5.408941 5.583084 25 C 6.411224 1.326983 1.359063 11.710349 4.165201 26 C 3.758669 7.885118 9.662675 4.843258 6.870424 27 C 2.843776 6.536380 8.612680 4.844146 5.649478 28 C 4.896218 8.738929 10.580995 3.518758 7.971251 29 C 4.232025 7.538844 9.627617 3.519051 6.941955 30 C 5.092828 8.590070 10.571173 2.595956 8.009480 31 C 6.490290 9.717805 11.701848 1.164489 9.328328 32 H 3.335609 5.005975 6.148896 10.970447 2.149323 33 H 2.966667 2.749195 4.169572 9.484493 2.168088 34 H 4.085258 3.319464 3.931728 11.151870 2.198917 35 H 2.834816 5.341042 7.231889 9.378914 2.853410 36 H 4.090487 5.570072 7.054905 11.121934 2.787612 37 H 3.281540 6.433132 8.042042 10.193366 3.518978 38 H 3.805088 1.944404 4.082464 9.747803 1.947731 39 H 5.318905 3.593498 5.007875 11.589132 2.725854 40 H 7.606414 6.136430 5.890849 15.110436 4.740165 41 H 7.619185 5.363090 5.929089 14.056073 4.728893 42 H 6.425823 3.239006 2.155218 12.888930 4.038629 43 H 3.364625 7.402678 8.758691 7.761534 5.882695 44 H 7.113713 2.106051 2.154512 11.860288 5.001750 45 H 4.121712 8.288693 9.906799 5.643006 7.159446 46 H 2.464383 5.815427 7.977155 5.660483 4.875992 47 H 5.861614 9.677708 11.439613 3.502090 8.946746 48 H 4.859189 7.682052 9.833106 3.502692 7.268369 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831437 4.512417 17 C 3.595417 3.656121 1.400564 3.660142 4.953161 18 C 3.694928 4.486895 5.952198 4.305137 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770965 4.823808 2.447792 4.713456 6.206723 21 C 4.945998 2.546802 3.675360 6.175789 5.474929 22 C 3.934213 4.642258 6.243879 4.770223 2.452324 23 C 5.093870 5.107564 2.803684 5.201159 6.559782 24 C 4.962638 5.601496 7.088123 5.364984 3.598132 25 C 5.687575 3.498745 4.298503 6.632310 6.185606 26 C 6.197880 6.732970 8.383799 6.648916 4.749553 27 C 5.245005 5.860654 7.107141 5.410882 4.137897 28 C 7.392020 7.861249 9.489618 7.728426 5.999386 29 C 6.610252 7.125549 8.378035 6.688231 5.526300 30 C 7.576645 8.040133 9.494500 7.752510 6.331613 31 C 8.953595 9.362270 10.795222 9.062176 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110598 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261512 3.162505 35 H 2.176583 4.217781 3.561295 1.090700 2.764377 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752898 3.809303 3.776283 39 H 3.790897 3.890272 2.135157 3.683868 4.987549 40 H 5.161908 5.107971 3.433495 5.623900 6.488115 41 H 5.656269 5.730259 3.432539 5.424004 7.066265 42 H 5.137630 2.884464 3.975133 6.451675 5.662635 43 H 4.967916 5.527927 7.248504 5.805890 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385551 6.903548 8.649515 6.957716 4.881145 46 H 4.593816 5.273450 6.267985 4.647751 3.731524 47 H 8.330709 8.757311 10.470541 8.704452 6.895201 48 H 7.070855 7.558853 8.626714 7.013548 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762591 1.394954 8.206803 2.430562 0.000000 21 C 3.831794 4.349238 6.861151 4.598265 5.043218 22 C 6.704188 7.352444 1.374919 8.056455 8.617497 23 C 2.371193 2.391565 8.696387 1.389575 1.388641 24 C 7.955759 7.851854 1.474287 9.310644 9.222794 25 C 4.977846 4.408671 7.281855 5.662628 5.154036 26 C 9.169216 9.211068 2.517354 10.538349 10.579057 27 C 8.161377 7.638294 2.491395 9.467581 9.012782 28 C 10.367288 10.208174 3.789832 11.729526 11.589781 29 C 9.483889 8.808331 3.773553 10.773662 10.173370 30 C 10.516300 10.035220 4.287114 11.844342 11.413237 31 C 11.863621 11.254681 5.718565 13.177645 12.623586 32 H 2.750826 3.875433 4.322200 3.984551 4.844170 33 H 4.150742 4.513163 3.658229 5.485832 5.770679 34 H 2.899364 4.129817 4.834599 4.175189 5.123726 35 H 4.566085 3.870115 4.130720 5.587195 5.018634 36 H 3.364530 3.039546 5.372605 4.150368 3.879085 37 H 4.545206 4.663270 4.312775 5.510254 5.607771 38 H 4.046134 2.921407 4.972800 5.106175 4.246360 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978511 3.405824 1.083819 42 H 3.757067 4.831610 7.138392 4.449288 5.403004 43 H 7.626123 8.394138 2.219608 8.966701 9.645446 44 H 5.868162 4.968288 7.983484 6.453225 5.624269 45 H 9.290657 9.600279 2.749767 10.661872 10.942309 46 H 7.405177 6.684938 2.681093 8.666536 8.047432 47 H 11.295363 11.235395 4.663590 12.666289 12.615818 48 H 9.823162 8.890501 4.640219 11.058958 10.223060 21 22 23 24 25 21 C 0.000000 22 C 6.943281 0.000000 23 C 5.129681 8.899952 0.000000 24 C 7.838008 2.544383 9.852487 0.000000 25 C 2.099180 7.726635 5.714473 7.954207 0.000000 26 C 8.876171 3.033921 11.155535 1.407321 9.063404 27 C 8.000233 3.787476 9.818067 1.406715 7.760633 28 C 9.906686 4.420349 12.263343 2.432154 9.877748 29 C 9.127137 4.971489 11.055089 2.432734 8.692389 30 C 10.027241 5.233429 12.225309 2.812986 9.714633 31 C 11.248476 6.641163 13.498366 4.244452 10.783583 32 H 4.989888 4.226943 4.861116 5.705576 6.084144 33 H 3.204545 3.880092 6.150117 4.678308 3.884412 34 H 2.655033 4.679136 5.114108 6.091197 4.152810 35 H 6.455540 4.891352 5.748529 4.940848 6.582661 36 H 6.208012 5.794527 4.341526 6.430584 6.653008 37 H 7.054593 4.629045 5.957300 5.383813 7.647054 38 H 3.702294 5.725623 5.152572 5.655934 3.169701 39 H 4.720241 7.343987 3.376347 7.484866 4.334146 40 H 5.112839 8.550707 2.165300 10.020196 6.412491 41 H 5.821096 9.491520 2.147115 9.899183 5.615941 42 H 1.080713 7.014700 5.213792 8.231828 3.158037 43 H 7.690955 1.079840 9.873146 2.951872 8.542340 44 H 3.144049 8.542347 6.316775 8.513387 1.081193 45 H 9.029576 2.735685 11.396984 2.167909 9.443934 46 H 7.406588 4.055215 8.918740 2.150463 7.062834 47 H 10.753532 5.077856 13.250820 3.414150 10.784173 48 H 9.450824 5.912806 11.208734 3.414996 8.789641 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794280 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831090 6.161130 8.101630 7.543380 8.420598 33 H 5.753424 4.995482 6.856396 6.231837 7.069838 34 H 7.117330 6.552300 8.335894 7.857595 8.670648 35 H 6.285405 4.731467 7.230497 5.922967 7.081697 36 H 7.730872 6.403229 8.795740 7.649568 8.767177 37 H 6.553075 5.578016 7.656433 6.836801 7.787000 38 H 6.978642 5.312384 7.832387 6.385434 7.580125 39 H 8.873603 7.092210 9.763120 8.169766 9.456220 40 H 11.188918 10.285973 12.429052 11.619596 12.634077 41 H 11.281005 9.559262 12.219611 10.642874 11.935715 42 H 9.202579 8.554563 10.313713 9.738033 10.564725 43 H 2.923185 4.331266 4.262512 5.333437 5.311707 44 H 9.619449 8.170058 10.320439 8.978453 10.031451 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387974 3.254228 0.000000 34 H 10.031691 2.624921 1.777967 0.000000 35 H 8.326683 3.063760 4.292385 4.775775 0.000000 36 H 10.050899 2.499895 4.736985 4.549433 1.775352 37 H 9.100980 2.477842 4.869307 4.902259 1.773630 38 H 8.746620 4.050811 2.622611 3.475646 3.514377 39 H 10.606815 4.337679 4.556467 4.591450 3.577252 40 H 13.994220 4.506889 6.160144 4.655520 6.453018 41 H 13.083697 5.824211 6.625323 6.122687 5.582492 42 H 11.832416 4.954355 3.585761 2.555315 6.887785 43 H 6.648927 5.159688 4.729047 5.469908 5.943495 44 H 11.001852 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864597 5.939566 7.127832 6.753306 46 H 4.603601 5.596123 4.529911 6.059524 3.866743 47 H 2.682143 8.978484 7.733318 9.167155 8.252027 48 H 2.681941 8.070458 6.730861 8.384388 6.133017 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204607 4.743212 2.432628 0.000000 40 H 4.947197 6.149319 6.084136 4.957008 0.000000 41 H 4.552929 6.318385 4.793208 2.499107 4.304669 42 H 6.468365 7.230107 4.530956 5.380166 4.748013 43 H 6.824800 5.582203 6.726563 8.406937 9.393013 44 H 7.344169 8.397198 3.696317 4.729463 7.238348 45 H 8.043031 6.771796 7.496847 9.374329 11.223522 46 H 5.570270 4.957095 4.419877 6.082448 9.537612 47 H 9.782624 8.574200 8.855755 10.817182 13.327633 48 H 7.892541 7.243505 6.476708 8.145903 11.963037 41 42 43 44 45 41 H 0.000000 42 H 6.270304 0.000000 43 H 10.538327 7.691008 0.000000 44 H 5.901108 4.174042 9.359514 0.000000 45 H 11.715520 9.233949 2.257737 10.082070 0.000000 46 H 8.546745 8.023515 4.805726 7.448951 4.302888 47 H 13.267678 11.113414 4.708620 11.232763 2.452933 48 H 10.588931 10.150258 6.355234 8.957821 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690366 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2517272638 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 0.000001 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3190 2910. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1637 723. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000644 -0.000003283 -0.000002386 2 9 0.000000439 -0.000002850 -0.000000807 3 9 -0.000000107 0.000000808 -0.000000199 4 8 -0.000000294 0.000001524 0.000000627 5 7 -0.000000254 -0.000001128 0.000003182 6 7 0.000000262 -0.000000155 -0.000001437 7 7 -0.000000476 0.000000233 0.000003959 8 7 -0.000000501 -0.000001539 0.000005831 9 7 -0.000000324 0.000003491 -0.000000047 10 6 -0.000000014 -0.000000087 0.000000097 11 6 0.000000206 -0.000000430 -0.000001808 12 6 0.000000050 -0.000001594 0.000001451 13 6 -0.000000044 0.000000202 -0.000000049 14 6 0.000000227 0.000001080 -0.000003119 15 6 0.000000253 -0.000001186 -0.000001778 16 6 0.000000244 -0.000001223 -0.000000372 17 6 -0.000000238 0.000001793 0.000000408 18 6 0.000000460 -0.000000919 -0.000001663 19 6 0.000000203 -0.000001059 -0.000000455 20 6 -0.000000275 0.000002061 0.000000296 21 6 -0.000000223 -0.000002346 0.000004323 22 6 0.000000578 -0.000002831 -0.000002167 23 6 -0.000000065 0.000000634 -0.000000168 24 6 0.000000187 -0.000000067 -0.000001310 25 6 -0.000000520 0.000000013 0.000005586 26 6 0.000000125 -0.000000946 -0.000001526 27 6 -0.000000126 0.000001654 -0.000000653 28 6 0.000000109 -0.000000049 -0.000001043 29 6 -0.000000358 0.000002569 -0.000000430 30 6 -0.000000091 0.000001807 -0.000000731 31 6 -0.000000455 0.000002627 -0.000000209 32 1 0.000000469 -0.000001595 -0.000002302 33 1 0.000000027 -0.000001609 0.000001555 34 1 0.000000245 -0.000002856 0.000000987 35 1 0.000000018 0.000002217 -0.000002679 36 1 0.000000178 0.000001510 -0.000003151 37 1 0.000000402 0.000000735 -0.000004445 38 1 -0.000000421 0.000001608 0.000001945 39 1 -0.000000450 0.000002910 0.000000703 40 1 0.000000356 -0.000002171 -0.000000830 41 1 -0.000000490 0.000003331 0.000000583 42 1 0.000000044 -0.000003550 0.000003750 43 1 0.000000714 -0.000003778 -0.000002284 44 1 -0.000000870 0.000001063 0.000006600 45 1 0.000000560 -0.000002252 -0.000001955 46 1 -0.000000182 0.000002337 -0.000000568 47 1 0.000000275 -0.000000677 -0.000001300 48 1 -0.000000497 0.000003976 -0.000000013 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006600 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000034 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 63 DE= -4.32D-11 DEPred=-7.55D-12 R= 5.72D+00 Trust test= 5.72D+00 RLast= 1.41D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 0 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 --- 0.00055 0.00241 0.00309 0.00330 0.00523 Eigenvalues --- 0.00702 0.00964 0.01391 0.01420 0.01473 Eigenvalues --- 0.01743 0.01760 0.01909 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02121 0.02131 Eigenvalues --- 0.02132 0.02145 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02274 0.02404 Eigenvalues --- 0.02445 0.02618 0.02932 0.03768 0.04523 Eigenvalues --- 0.04781 0.04906 0.05344 0.05506 0.05622 Eigenvalues --- 0.05625 0.05815 0.05863 0.06527 0.07147 Eigenvalues --- 0.07935 0.08241 0.08382 0.09402 0.12629 Eigenvalues --- 0.13711 0.15004 0.15569 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16013 0.16030 Eigenvalues --- 0.16047 0.16085 0.16117 0.16388 0.17048 Eigenvalues --- 0.17832 0.18908 0.19538 0.20049 0.21975 Eigenvalues --- 0.22432 0.22749 0.23074 0.23975 0.23994 Eigenvalues --- 0.24121 0.24384 0.24859 0.24965 0.25000 Eigenvalues --- 0.25097 0.25608 0.25773 0.26196 0.26396 Eigenvalues --- 0.27831 0.28310 0.28854 0.29110 0.30642 Eigenvalues --- 0.31013 0.31816 0.33004 0.34326 0.34428 Eigenvalues --- 0.34544 0.34663 0.34720 0.34845 0.35154 Eigenvalues --- 0.35314 0.35434 0.35466 0.35539 0.35625 Eigenvalues --- 0.35667 0.35704 0.35735 0.35951 0.36143 Eigenvalues --- 0.36190 0.40752 0.41235 0.41434 0.41506 Eigenvalues --- 0.42085 0.42577 0.43949 0.44258 0.45203 Eigenvalues --- 0.45666 0.46265 0.46313 0.46936 0.47117 Eigenvalues --- 0.47192 0.48158 0.48754 0.49465 0.50680 Eigenvalues --- 0.51245 0.53074 0.53751 0.55123 0.59586 Eigenvalues --- 0.62141 0.63671 1.25664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.01479440D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.26497 0.73503 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 -0.00000 0.00000 -0.00000 3.33814 R2 3.25771 0.00000 -0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 -0.00000 0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 0.00000 -0.00000 2.67568 R6 1.84891 0.00000 0.00000 -0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 0.00000 0.00000 -0.00000 0.00000 2.75624 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 0.00000 0.00000 -0.00000 0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 0.00000 -0.00000 2.50967 R14 2.56826 0.00000 0.00000 -0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 0.00000 2.20057 R16 2.97109 -0.00000 -0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85854 0.00000 -0.00000 0.00000 0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64288 -0.00000 -0.00000 0.00000 0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 -0.00000 0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 0.00000 -0.00000 2.06593 R29 2.62246 0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 -0.00000 -0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59822 -0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 -0.00000 0.00000 0.00000 2.78600 R34 2.62592 0.00000 0.00000 -0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 0.00000 -0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 -0.00000 -0.00000 0.00000 0.00000 2.65945 R41 2.65831 -0.00000 -0.00000 0.00000 -0.00000 2.65831 R42 2.04316 0.00000 -0.00000 0.00000 -0.00000 2.04316 R43 2.62211 0.00000 0.00000 -0.00000 -0.00000 2.62211 R44 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R45 2.62405 -0.00000 -0.00000 0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 -0.00000 0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 -0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65589 0.00000 0.00000 -0.00000 -0.00000 2.65589 R50 2.04942 0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70508 -0.00000 -0.00000 0.00000 -0.00000 2.70508 A1 1.55793 0.00000 0.00000 0.00000 0.00000 1.55793 A2 1.87564 -0.00000 -0.00000 0.00000 -0.00000 1.87564 A3 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A4 1.90665 0.00000 0.00000 -0.00000 0.00000 1.90665 A5 2.27512 -0.00000 -0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 0.00000 0.00000 -0.00000 0.00000 1.96261 A7 1.79287 -0.00000 -0.00000 0.00000 -0.00000 1.79287 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 -0.00000 -0.00000 0.00000 0.00000 1.93049 A12 1.91936 -0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 0.00000 -0.00000 0.00000 -0.00000 1.92814 A15 1.94555 0.00000 -0.00000 0.00000 0.00000 1.94555 A16 1.97973 -0.00000 0.00000 -0.00000 0.00000 1.97973 A17 1.85175 -0.00000 -0.00000 -0.00000 -0.00000 1.85175 A18 1.91836 0.00000 0.00000 -0.00000 0.00000 1.91836 A19 1.89485 -0.00000 -0.00000 0.00000 -0.00000 1.89485 A20 1.86906 0.00000 -0.00000 0.00000 -0.00000 1.86906 A21 1.95458 0.00000 0.00000 -0.00000 0.00000 1.95458 A22 1.88916 -0.00000 -0.00000 0.00000 -0.00000 1.88916 A23 1.87310 -0.00000 -0.00000 -0.00000 -0.00000 1.87310 A24 1.89722 -0.00000 0.00000 -0.00000 0.00000 1.89722 A25 1.94226 -0.00000 0.00000 -0.00000 0.00000 1.94226 A26 1.90639 0.00000 -0.00000 0.00000 0.00000 1.90639 A27 2.14559 -0.00000 -0.00000 0.00000 -0.00000 2.14559 A28 2.10994 -0.00000 0.00000 -0.00000 0.00000 2.10994 A29 2.02765 0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92866 0.00000 0.00000 -0.00000 0.00000 1.92866 A31 1.93231 -0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91789 -0.00000 -0.00000 0.00000 0.00000 1.91789 A33 1.89906 0.00000 -0.00000 0.00000 -0.00000 1.89906 A34 1.89556 0.00000 0.00000 -0.00000 -0.00000 1.89556 A35 1.88949 0.00000 -0.00000 0.00000 -0.00000 1.88949 A36 1.97867 -0.00000 -0.00000 0.00000 -0.00000 1.97867 A37 2.10640 -0.00000 -0.00000 0.00000 -0.00000 2.10640 A38 2.19749 0.00000 0.00000 -0.00000 0.00000 2.19749 A39 2.08125 0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 -0.00000 -0.00000 2.16136 A42 2.13340 0.00000 0.00000 -0.00000 -0.00000 2.13340 A43 2.05949 -0.00000 0.00000 0.00000 0.00000 2.05949 A44 2.09027 -0.00000 -0.00000 -0.00000 -0.00000 2.09027 A45 1.99848 -0.00000 -0.00000 0.00000 -0.00000 1.99848 A46 2.07731 0.00000 0.00000 -0.00000 0.00000 2.07731 A47 2.20739 0.00000 0.00000 -0.00000 0.00000 2.20739 A48 2.04637 -0.00000 -0.00000 0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 0.00000 0.00000 2.11152 A50 2.12529 0.00000 0.00000 -0.00000 -0.00000 2.12529 A51 2.06726 -0.00000 0.00000 -0.00000 -0.00000 2.06726 A52 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A53 2.09519 -0.00000 -0.00000 0.00000 0.00000 2.09519 A54 1.92919 -0.00000 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2.11157 A73 2.07512 -0.00000 -0.00000 -0.00000 -0.00000 2.07512 A74 2.09649 -0.00000 -0.00000 0.00000 -0.00000 2.09649 A75 2.09269 -0.00000 -0.00000 0.00000 0.00000 2.09269 A76 2.09777 0.00000 0.00000 -0.00000 -0.00000 2.09777 A77 2.09273 0.00000 0.00000 0.00000 0.00000 2.09273 A78 2.09232 -0.00000 -0.00000 0.00000 -0.00000 2.09232 A79 2.09862 0.00000 0.00000 -0.00000 -0.00000 2.09862 A80 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A81 2.08917 -0.00000 -0.00000 0.00000 -0.00000 2.08917 A82 2.09636 0.00000 0.00000 -0.00000 0.00000 2.09636 A83 2.09766 0.00000 0.00000 -0.00000 0.00000 2.09766 A84 3.14144 -0.00000 0.00000 -0.00000 -0.00000 3.14144 A85 3.14129 -0.00000 -0.00000 0.00000 0.00000 3.14129 D1 0.00671 0.00000 -0.00000 0.00000 0.00000 0.00671 D2 3.11229 0.00000 0.00000 -0.00000 0.00000 3.11229 D3 -0.00335 -0.00000 0.00000 -0.00000 0.00000 -0.00335 D4 3.13669 -0.00000 0.00000 0.00000 0.00000 3.13670 D5 -2.79917 0.00000 -0.00000 -0.00000 -0.00000 -2.79917 D6 -0.72163 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.758565D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779947 2.571988 2 9 0 -3.577649 -1.138810 1.743282 3 9 0 -7.049568 -1.127799 -1.420192 4 8 0 -0.882454 0.273918 -1.280066 5 7 0 -2.121935 2.064590 0.711936 6 7 0 1.551453 -1.020813 0.240457 7 7 0 -1.799096 2.770807 -0.408032 8 7 0 -3.447308 3.818488 0.734085 9 7 0 8.667667 0.998197 -1.656491 10 6 0 -1.573596 -0.217639 -0.146267 11 6 0 -0.893231 -1.575707 0.259524 12 6 0 -1.442872 0.809692 1.014330 13 6 0 -3.058478 -0.466945 -0.481465 14 6 0 -0.817691 -2.546804 -0.933179 15 6 0 0.479781 -1.401763 0.870067 16 6 0 -3.987513 -0.910657 0.465089 17 6 0 -3.547713 -0.259659 -1.777328 18 6 0 2.665923 -0.992446 1.062471 19 6 0 -5.327038 -1.140315 0.184437 20 6 0 -4.884688 -0.476033 -2.111360 21 6 0 -3.104835 2.705822 1.373173 22 6 0 2.426155 -1.373419 2.361615 23 6 0 -5.752073 -0.912957 -1.118856 24 6 0 3.960955 -0.571666 0.497354 25 6 0 -2.625162 3.807580 -0.348047 26 6 0 5.140721 -0.578209 1.264597 27 6 0 4.032397 -0.149740 -0.842691 28 6 0 6.350642 -0.176105 0.717129 29 6 0 5.237589 0.254334 -1.401626 30 6 0 6.408258 0.244512 -0.624008 31 6 0 7.654130 0.659982 -1.193468 32 1 0 -1.532853 -2.017386 1.027974 33 1 0 -0.384379 1.023910 1.174689 34 1 0 -1.873931 0.421707 1.936104 35 1 0 -0.168616 -2.145201 -1.712309 36 1 0 -1.810702 -2.718065 -1.355579 37 1 0 -0.414631 -3.508503 -0.604768 38 1 0 -1.072459 1.231315 -1.347537 39 1 0 -2.850937 0.073437 -2.536656 40 1 0 -6.007282 -1.482459 0.954562 41 1 0 -5.250657 -0.312065 -3.118259 42 1 0 -3.526626 2.336861 2.297240 43 1 0 3.115651 -1.435949 3.190313 44 1 0 -2.626686 4.576440 -1.108200 45 1 0 5.120319 -0.902744 2.299045 46 1 0 3.127599 -0.142417 -1.438041 47 1 0 7.252183 -0.186724 1.319582 48 1 0 5.278707 0.578166 -2.435837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466413 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665609 4.289581 6.325958 0.000000 5 N 5.154573 3.666681 6.246510 2.951421 0.000000 6 N 2.575306 5.346035 8.760524 3.148368 4.820351 7 N 6.013318 4.803800 6.617480 2.799130 1.362825 8 N 7.242690 5.060659 6.487136 4.816560 2.198468 9 N 9.384243 12.886931 15.862130 9.584940 11.097844 10 C 3.910841 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742110 2.980822 6.412161 2.421853 1.458539 13 C 5.065557 2.381268 4.152919 2.433459 2.951269 14 C 3.921277 4.094295 6.409918 2.842710 5.066795 15 C 1.766468 4.158651 7.874734 3.047402 4.336996 16 C 5.269990 1.361551 3.602445 3.753688 3.520427 17 C 6.310294 3.628842 3.625493 2.763256 3.692074 18 C 2.552571 6.282286 10.028595 4.436455 5.691391 19 C 6.573571 2.343152 2.354167 4.888676 4.563152 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043854 3.891237 6.169316 4.229990 1.347036 22 C 1.723907 6.040119 10.205476 5.188685 5.935189 23 C 7.538891 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661889 11.190080 5.228082 6.633057 25 C 7.157818 5.454142 6.714375 4.048761 2.101147 26 C 4.723135 8.749479 12.494530 6.593941 7.748290 27 C 4.999919 8.098043 11.140021 4.952428 6.722791 28 C 6.100979 10.027499 13.602923 7.517246 8.763863 29 C 6.319790 9.462542 12.364662 6.121281 7.868085 30 C 6.794779 10.355480 13.551023 7.320229 8.823923 31 C 8.222167 11.747893 14.813720 8.545748 10.058575 32 H 2.777856 2.337680 6.100740 3.316646 4.136354 33 H 3.336635 3.898413 7.469137 2.614649 2.077560 34 H 3.494423 2.318415 6.360260 3.368771 2.063773 35 H 4.399843 4.957361 6.961892 2.559010 5.235910 36 H 4.789112 3.901164 5.475294 3.133577 5.219700 37 H 3.803835 4.597115 7.096130 3.870606 5.975614 38 H 5.272895 4.631050 6.426238 0.978399 2.457066 39 H 6.527018 4.507274 4.507546 2.343957 3.879366 40 H 6.968255 2.577459 2.617556 5.860229 5.266531 41 H 8.408998 5.207403 2.604791 4.775305 5.487056 42 H 5.952661 3.519910 6.183389 4.903519 2.135528 43 H 2.455671 6.854375 11.166172 6.236407 6.769670 44 H 8.089812 6.457503 7.224788 4.645813 3.142778 45 H 4.452008 8.718902 12.727511 7.087161 7.985877 46 H 4.934352 7.488254 10.224775 4.034701 6.086943 47 H 6.797185 10.879855 14.592192 8.552349 9.659800 48 H 7.142859 9.942237 12.487123 6.276008 8.178474 6 7 8 9 10 6 N 0.000000 7 N 5.101284 0.000000 8 N 6.974963 2.262447 0.000000 9 N 7.636445 10.688963 12.666550 0.000000 10 C 3.249704 3.008352 4.536093 10.423171 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593830 2.448668 3.626175 10.459054 1.555469 13 C 4.698873 3.474834 4.471430 11.875597 1.542526 14 C 3.052690 5.432856 7.086014 10.151957 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544614 4.370890 4.767493 12.972987 2.584768 17 C 5.536453 3.757174 4.790465 12.280566 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476036 19 C 6.879758 5.300402 5.331531 14.276344 3.879307 20 C 6.873991 4.792095 5.348413 13.639889 3.858975 21 C 6.070575 2.209495 1.328061 12.275449 3.633183 22 C 2.321367 6.534394 8.006392 7.792701 4.860382 23 C 7.429728 5.449900 5.579597 14.555770 4.346155 24 C 2.464433 6.720866 8.614630 5.408941 5.583086 25 C 6.411227 1.326983 1.359063 11.710365 4.165201 26 C 3.758670 7.885091 9.662641 4.843258 6.870415 27 C 2.843775 6.536424 8.612725 4.844146 5.649493 28 C 4.896219 8.738908 10.580968 3.518758 7.971244 29 C 4.232024 7.538886 9.627662 3.519051 6.941968 30 C 5.092828 8.590080 10.571183 2.595956 8.009483 31 C 6.490290 9.717818 11.701860 1.164489 9.328332 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966670 2.749196 4.169572 9.484502 2.168089 34 H 4.085259 3.319464 3.931728 11.151877 2.198917 35 H 2.834816 5.341042 7.231891 9.378910 2.853410 36 H 4.090487 5.570071 7.054905 11.121931 2.787612 37 H 3.281539 6.433132 8.042043 10.193360 3.518978 38 H 3.805091 1.944404 4.082465 9.747812 1.947731 39 H 5.318907 3.593496 5.007875 11.589137 2.725854 40 H 7.606415 6.136428 5.890850 15.110439 4.740165 41 H 7.619187 5.363087 5.929089 14.056077 4.728893 42 H 6.425825 3.239006 2.155218 12.888940 4.038629 43 H 3.364625 7.402677 8.758687 7.761536 5.882694 44 H 7.113716 2.106051 2.154512 11.860306 5.001750 45 H 4.121714 8.288640 9.906733 5.643005 7.159429 46 H 2.464380 5.815507 7.977236 5.660483 4.876020 47 H 5.861615 9.677670 11.439564 3.502090 8.946734 48 H 4.859188 7.682120 9.833180 3.502692 7.268391 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831437 4.512417 17 C 3.595418 3.656121 1.400564 3.660143 4.953162 18 C 3.694928 4.486894 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206723 21 C 4.945999 2.546802 3.675362 6.175789 5.474929 22 C 3.934213 4.642255 6.243877 4.770224 2.452324 23 C 5.093871 5.107564 2.803684 5.201159 6.559782 24 C 4.962639 5.601497 7.088124 5.364984 3.598132 25 C 5.687575 3.498745 4.298503 6.632310 6.185607 26 C 6.197882 6.732949 8.383793 6.648929 4.749554 27 C 5.245004 5.860683 7.107152 5.410865 4.137896 28 C 7.392021 7.861233 9.489613 7.728437 5.999387 29 C 6.610250 7.125575 8.378047 6.688216 5.526299 30 C 7.576646 8.040139 9.494503 7.752507 6.331613 31 C 8.953595 9.362277 10.795225 9.062173 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217781 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776283 39 H 3.790898 3.890272 2.135157 3.683869 4.987550 40 H 5.161908 5.107971 3.433495 5.623900 6.488115 41 H 5.656269 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975134 6.451676 5.662634 43 H 4.967916 5.527924 7.248503 5.805891 3.511769 44 H 6.536394 4.482737 5.100487 7.351442 7.021580 45 H 6.385555 6.903508 8.649502 6.957742 4.881147 46 H 4.593813 5.273504 6.268006 4.647717 3.731522 47 H 8.330712 8.757283 10.470531 8.704469 6.895202 48 H 7.070853 7.558895 8.626731 7.013522 6.154578 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831796 4.349238 6.861150 4.598267 5.043218 22 C 6.704186 7.352443 1.374919 8.056454 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955760 7.851855 1.474287 9.310644 9.222795 25 C 4.977846 4.408670 7.281854 5.662627 5.154034 26 C 9.169209 9.211062 2.517354 10.538344 10.579053 27 C 8.161387 7.638305 2.491395 9.467590 9.012791 28 C 10.367283 10.208170 3.789832 11.729521 11.589778 29 C 9.483899 8.808341 3.773553 10.773670 10.173379 30 C 10.516302 10.035223 4.287114 11.844345 11.413240 31 C 11.863624 11.254684 5.718565 13.177648 12.623590 32 H 2.750826 3.875433 4.322200 3.984551 4.844170 33 H 4.150742 4.513163 3.658228 5.485831 5.770679 34 H 2.899364 4.129816 4.834598 4.175189 5.123726 35 H 4.566085 3.870116 4.130722 5.587195 5.018635 36 H 3.364530 3.039546 5.372606 4.150369 3.879086 37 H 4.545205 4.663271 4.312777 5.510254 5.607772 38 H 4.046134 2.921405 4.972801 5.106175 4.246358 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757069 4.831611 7.138390 4.449290 5.403005 43 H 7.626121 8.394137 2.219608 8.966699 9.645445 44 H 5.868161 4.968286 7.983484 6.453224 5.624267 45 H 9.290645 9.600269 2.749768 10.661861 10.942300 46 H 7.405195 6.684957 2.681093 8.666552 8.047447 47 H 11.295353 11.235387 4.663590 12.666281 12.615812 48 H 9.823177 8.890517 4.640219 11.058971 10.223074 21 22 23 24 25 21 C 0.000000 22 C 6.943276 0.000000 23 C 5.129682 8.899951 0.000000 24 C 7.838009 2.544384 9.852488 0.000000 25 C 2.099180 7.726632 5.714472 7.954210 0.000000 26 C 8.876139 3.033920 11.155530 1.407321 9.063372 27 C 8.000273 3.787477 9.818076 1.406715 7.760680 28 C 9.906662 4.420349 12.263340 2.432154 9.877723 29 C 9.127176 4.971491 11.055098 2.432734 8.692436 30 C 10.027249 5.233430 12.225312 2.812986 9.714644 31 C 11.248486 6.641163 13.498369 4.244452 10.783597 32 H 4.989888 4.226942 4.861117 5.705576 6.084144 33 H 3.204544 3.880088 6.150117 4.678310 3.884412 34 H 2.655033 4.679133 5.114107 6.091198 4.152810 35 H 6.455541 4.891354 5.748530 4.940848 6.582661 36 H 6.208012 5.794529 4.341527 6.430584 6.653008 37 H 7.054594 4.629048 5.957301 5.383813 7.647054 38 H 3.702295 5.725622 5.152571 5.655937 3.169702 39 H 4.720242 7.343987 3.376347 7.484868 4.334145 40 H 5.112840 8.550705 2.165300 10.020197 6.412491 41 H 5.821096 9.491520 2.147115 9.899185 5.615939 42 H 1.080713 7.014694 5.213794 8.231828 3.158037 43 H 7.690950 1.079840 9.873145 2.951873 8.542338 44 H 3.144049 8.542344 6.316774 8.513390 1.081193 45 H 9.029516 2.735684 11.396976 2.167909 9.443873 46 H 7.406661 4.055216 8.918754 2.150463 7.062919 47 H 10.753489 5.077856 13.250813 3.414150 10.784127 48 H 9.450887 5.912807 11.208746 3.414996 8.789718 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727255 3.727686 2.459371 2.459177 1.431467 32 H 6.831092 6.161128 8.101632 7.543378 8.420598 33 H 5.753399 4.995517 6.856377 6.231867 7.069844 34 H 7.117310 6.552325 8.335879 7.857618 8.670653 35 H 6.285419 4.731449 7.230508 5.922950 7.081695 36 H 7.730885 6.403214 8.795750 7.649554 8.767175 37 H 6.553097 5.577988 7.656449 6.836776 7.786996 38 H 6.978626 5.312413 7.832375 6.385461 7.580132 39 H 8.873599 7.092221 9.763116 8.169777 9.456224 40 H 11.188913 10.285981 12.429048 11.619604 12.634079 41 H 11.281002 9.559271 12.219609 10.642882 11.935719 42 H 9.202548 8.554600 10.313688 9.738069 10.564731 43 H 2.923185 4.331268 4.262512 5.333440 5.311709 44 H 9.619417 8.170107 10.320413 8.978503 10.031464 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387982 3.254228 0.000000 34 H 10.031697 2.624921 1.777967 0.000000 35 H 8.326680 3.063760 4.292386 4.775776 0.000000 36 H 10.050897 2.499894 4.736985 4.549433 1.775352 37 H 9.100974 2.477841 4.869307 4.902259 1.773629 38 H 8.746628 4.050811 2.622612 3.475647 3.514378 39 H 10.606819 4.337680 4.556466 4.591450 3.577253 40 H 13.994223 4.506889 6.160144 4.655520 6.453018 41 H 13.083701 5.824211 6.625323 6.122687 5.582493 42 H 11.832424 4.954355 3.585760 2.555315 6.887786 43 H 6.648929 5.159687 4.729044 5.469905 5.943497 44 H 11.001867 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864602 5.939519 7.127793 6.753332 46 H 4.603601 5.596119 4.529974 6.059570 3.866704 47 H 2.682143 8.978486 7.733286 9.167128 8.252045 48 H 2.681941 8.070455 6.730909 8.384425 6.132989 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842553 0.000000 39 H 3.204608 4.743213 2.432626 0.000000 40 H 4.947197 6.149318 6.084136 4.957008 0.000000 41 H 4.552930 6.318386 4.793206 2.499107 4.304669 42 H 6.468366 7.230107 4.530957 5.380167 4.748015 43 H 6.824801 5.582205 6.726562 8.406937 9.393011 44 H 7.344169 8.397198 3.696318 4.729462 7.238347 45 H 8.043054 6.771838 7.496817 9.374319 11.223512 46 H 5.570240 4.957043 4.419933 6.082469 9.537626 47 H 9.782640 8.574227 8.855733 10.817175 13.327625 48 H 7.892517 7.243465 6.476752 8.145921 11.963049 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.691002 0.000000 44 H 5.901105 4.174042 9.359512 0.000000 45 H 11.715513 9.233889 2.257734 10.082007 0.000000 46 H 8.546759 8.023581 4.805729 7.449040 4.302888 47 H 13.267673 11.113371 4.708619 11.232716 2.452932 48 H 10.588944 10.150316 6.355237 8.957905 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2515500120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1948. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3159 594. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000697 -0.000003300 -0.000002326 2 9 0.000000444 -0.000002849 -0.000000800 3 9 -0.000000096 0.000000812 -0.000000199 4 8 -0.000000286 0.000001535 0.000000600 5 7 -0.000000162 -0.000001284 0.000003160 6 7 0.000000188 -0.000000141 -0.000001478 7 7 -0.000000495 0.000000186 0.000004140 8 7 -0.000000457 -0.000001415 0.000005665 9 7 -0.000000424 0.000003459 -0.000000001 10 6 0.000000035 -0.000000057 0.000000129 11 6 0.000000187 -0.000000449 -0.000001802 12 6 -0.000000004 -0.000001500 0.000001437 13 6 -0.000000048 0.000000171 0.000000014 14 6 0.000000222 0.000001074 -0.000003121 15 6 0.000000377 -0.000001099 -0.000001855 16 6 0.000000190 -0.000001229 -0.000000404 17 6 -0.000000267 0.000001800 0.000000365 18 6 0.000000254 -0.000001025 -0.000001590 19 6 0.000000207 -0.000001046 -0.000000493 20 6 -0.000000301 0.000002049 0.000000306 21 6 -0.000000119 -0.000002391 0.000004235 22 6 0.000000579 -0.000002804 -0.000002105 23 6 -0.000000037 0.000000623 -0.000000125 24 6 0.000000143 -0.000000098 -0.000001278 25 6 -0.000000678 0.000000101 0.000005631 26 6 0.000000383 -0.000000928 -0.000001473 27 6 -0.000000129 0.000001724 -0.000000832 28 6 0.000000143 -0.000000022 -0.000001203 29 6 -0.000000232 0.000002612 -0.000000388 30 6 -0.000000175 0.000001745 -0.000000585 31 6 -0.000000347 0.000002666 -0.000000269 32 1 0.000000459 -0.000001607 -0.000002296 33 1 0.000000019 -0.000001627 0.000001549 34 1 0.000000257 -0.000002863 0.000000986 35 1 0.000000026 0.000002226 -0.000002685 36 1 0.000000167 0.000001508 -0.000003158 37 1 0.000000405 0.000000729 -0.000004440 38 1 -0.000000405 0.000001593 0.000001938 39 1 -0.000000438 0.000002910 0.000000700 40 1 0.000000366 -0.000002166 -0.000000838 41 1 -0.000000487 0.000003329 0.000000582 42 1 0.000000011 -0.000003570 0.000003810 43 1 0.000000734 -0.000003763 -0.000002300 44 1 -0.000000866 0.000001051 0.000006606 45 1 0.000000492 -0.000002299 -0.000001922 46 1 -0.000000232 0.000002343 -0.000000566 47 1 0.000000217 -0.000000696 -0.000001331 48 1 -0.000000516 0.000003982 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006606 RMS 0.000001803 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 0.000000015 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 64 DE= -5.18D-11 DEPred=-1.76D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -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 --- 0.00054 0.00239 0.00288 0.00333 0.00519 Eigenvalues --- 0.00703 0.00964 0.01387 0.01427 0.01476 Eigenvalues --- 0.01743 0.01770 0.01914 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02121 0.02131 Eigenvalues --- 0.02132 0.02146 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02275 0.02403 Eigenvalues --- 0.02446 0.02611 0.02936 0.03771 0.04517 Eigenvalues --- 0.04781 0.04903 0.05341 0.05504 0.05597 Eigenvalues --- 0.05623 0.05799 0.05875 0.06528 0.07146 Eigenvalues --- 0.07965 0.08249 0.08387 0.09401 0.12575 Eigenvalues --- 0.13882 0.14926 0.15527 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16013 0.16030 Eigenvalues --- 0.16056 0.16082 0.16119 0.16392 0.17066 Eigenvalues --- 0.17825 0.18892 0.19485 0.20079 0.21979 Eigenvalues --- 0.22431 0.22761 0.22998 0.23932 0.23983 Eigenvalues --- 0.24143 0.24381 0.24861 0.24961 0.24995 Eigenvalues --- 0.25095 0.25604 0.25777 0.26181 0.26396 Eigenvalues --- 0.27807 0.28327 0.28859 0.29119 0.30542 Eigenvalues --- 0.31174 0.31862 0.33386 0.34308 0.34430 Eigenvalues --- 0.34545 0.34677 0.34720 0.34845 0.35170 Eigenvalues --- 0.35360 0.35437 0.35463 0.35539 0.35624 Eigenvalues --- 0.35669 0.35693 0.35776 0.35967 0.36146 Eigenvalues --- 0.36307 0.40748 0.41148 0.41433 0.41613 Eigenvalues --- 0.42095 0.42577 0.43943 0.44330 0.45284 Eigenvalues --- 0.45667 0.46255 0.46296 0.46978 0.47116 Eigenvalues --- 0.47211 0.48179 0.48767 0.49542 0.50529 Eigenvalues --- 0.51240 0.53010 0.53747 0.55143 0.59629 Eigenvalues --- 0.62262 0.63738 1.25652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.28695744D-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: 0.81984 0.18016 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 0.00000 2.20057 R16 2.97109 -0.00000 -0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 -0.00000 0.00000 0.00000 2.85854 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 -0.00000 -0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 -0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 -0.00000 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-3.14067 D115 3.14013 -0.00000 -0.00000 -0.00000 -0.00000 3.14013 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D119 3.13964 0.00000 -0.00000 0.00000 -0.00000 3.13964 D120 -0.00153 0.00000 -0.00000 0.00000 -0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D122 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.877030D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779949 2.571989 2 9 0 -3.577649 -1.138808 1.743283 3 9 0 -7.049569 -1.127798 -1.420190 4 8 0 -0.882454 0.273914 -1.280067 5 7 0 -2.121932 2.064590 0.711932 6 7 0 1.551453 -1.020814 0.240458 7 7 0 -1.799093 2.770805 -0.408036 8 7 0 -3.447302 3.818490 0.734080 9 7 0 8.667663 0.998205 -1.656489 10 6 0 -1.573596 -0.217641 -0.146268 11 6 0 -0.893231 -1.575709 0.259525 12 6 0 -1.442871 0.809692 1.014328 13 6 0 -3.058478 -0.466946 -0.481464 14 6 0 -0.817692 -2.546807 -0.933176 15 6 0 0.479780 -1.401765 0.870068 16 6 0 -3.987514 -0.910656 0.465090 17 6 0 -3.547713 -0.259661 -1.777328 18 6 0 2.665923 -0.992448 1.062472 19 6 0 -5.327038 -1.140314 0.184438 20 6 0 -4.884689 -0.476034 -2.111360 21 6 0 -3.104831 2.705825 1.373169 22 6 0 2.426155 -1.373421 2.361616 23 6 0 -5.752073 -0.912957 -1.118855 24 6 0 3.960954 -0.571666 0.497354 25 6 0 -2.625157 3.807580 -0.348053 26 6 0 5.140722 -0.578219 1.264594 27 6 0 4.032393 -0.149729 -0.842687 28 6 0 6.350643 -0.176112 0.717127 29 6 0 5.237584 0.254347 -1.401622 30 6 0 6.408256 0.244516 -0.624007 31 6 0 7.654127 0.659989 -1.193467 32 1 0 -1.532854 -2.017386 1.027975 33 1 0 -0.384378 1.023909 1.174688 34 1 0 -1.873930 0.421709 1.936103 35 1 0 -0.168618 -2.145205 -1.712307 36 1 0 -1.810703 -2.718068 -1.355576 37 1 0 -0.414632 -3.508506 -0.604765 38 1 0 -1.072457 1.231311 -1.347539 39 1 0 -2.850936 0.073433 -2.536656 40 1 0 -6.007283 -1.482456 0.954564 41 1 0 -5.250658 -0.312068 -3.118259 42 1 0 -3.526622 2.336866 2.297237 43 1 0 3.115651 -1.435950 3.190314 44 1 0 -2.626680 4.576438 -1.108206 45 1 0 5.120323 -0.902763 2.299040 46 1 0 3.127593 -0.142399 -1.438035 47 1 0 7.252185 -0.186738 1.319577 48 1 0 5.278701 0.578188 -2.435831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466413 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665610 4.289581 6.325958 0.000000 5 N 5.154575 3.666681 6.246510 2.951421 0.000000 6 N 2.575306 5.346035 8.760524 3.148367 4.820349 7 N 6.013320 4.803801 6.617481 2.799130 1.362825 8 N 7.242692 5.060660 6.487139 4.816560 2.198468 9 N 9.384243 12.886929 15.862128 9.584937 11.097836 10 C 3.910842 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742112 2.980822 6.412161 2.421853 1.458539 13 C 5.065558 2.381268 4.152919 2.433459 2.951269 14 C 3.921277 4.094296 6.409919 2.842709 5.066795 15 C 1.766468 4.158651 7.874734 3.047402 4.336995 16 C 5.269991 1.361551 3.602445 3.753688 3.520428 17 C 6.310294 3.628842 3.625493 2.763255 3.692074 18 C 2.552571 6.282285 10.028594 4.436455 5.691389 19 C 6.573572 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696656 21 C 6.043856 3.891239 6.169317 4.229990 1.347036 22 C 1.723907 6.040119 10.205476 5.188685 5.935189 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661888 11.190080 5.228081 6.633053 25 C 7.157820 5.454143 6.714377 4.048760 2.101147 26 C 4.723135 8.749480 12.494531 6.593942 7.748291 27 C 4.999918 8.098040 11.140019 4.952423 6.722780 28 C 6.100979 10.027500 13.602922 7.517246 8.763863 29 C 6.319790 9.462539 12.364659 6.121276 7.868073 30 C 6.794779 10.355478 13.551022 7.320227 8.823917 31 C 8.222167 11.747891 14.813718 8.545745 10.058567 32 H 2.777856 2.337680 6.100739 3.316646 4.136354 33 H 3.336636 3.898413 7.469137 2.614649 2.077560 34 H 3.494425 2.318415 6.360260 3.368771 2.063773 35 H 4.399843 4.957361 6.961892 2.559009 5.235909 36 H 4.789112 3.901164 5.475294 3.133577 5.219700 37 H 3.803833 4.597115 7.096131 3.870606 5.975614 38 H 5.272896 4.631050 6.426239 0.978399 2.457066 39 H 6.527019 4.507273 4.507546 2.343957 3.879366 40 H 6.968255 2.577459 2.617556 5.860229 5.266531 41 H 8.408998 5.207403 2.604791 4.775304 5.487057 42 H 5.952663 3.519911 6.183390 4.903519 2.135528 43 H 2.455671 6.854375 11.166172 6.236407 6.769670 44 H 8.089814 6.457505 7.224790 4.645813 3.142778 45 H 4.452009 8.718904 12.727512 7.087164 7.985884 46 H 4.934352 7.488250 10.224772 4.034693 6.086927 47 H 6.797185 10.879856 14.592192 8.552350 9.659802 48 H 7.142859 9.942233 12.487119 6.276002 8.178458 6 7 8 9 10 6 N 0.000000 7 N 5.101282 0.000000 8 N 6.974961 2.262447 0.000000 9 N 7.636445 10.688954 12.666539 0.000000 10 C 3.249704 3.008351 4.536093 10.423168 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593829 2.448668 3.626175 10.459049 1.555469 13 C 4.698873 3.474834 4.471431 11.875594 1.542526 14 C 3.052691 5.432856 7.086015 10.151958 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544614 4.370891 4.767495 12.972985 2.584768 17 C 5.536453 3.757174 4.790466 12.280564 2.561106 18 C 1.385119 6.021696 7.786173 6.883047 4.476036 19 C 6.879757 5.300403 5.331534 14.276342 3.879307 20 C 6.873991 4.792095 5.348415 13.639887 3.858975 21 C 6.070573 2.209495 1.328061 12.275440 3.633183 22 C 2.321367 6.534394 8.006392 7.792701 4.860382 23 C 7.429728 5.449900 5.579599 14.555768 4.346155 24 C 2.464433 6.720862 8.614626 5.408941 5.583084 25 C 6.411225 1.326983 1.359063 11.710354 4.165201 26 C 3.758670 7.885092 9.662642 4.843258 6.870416 27 C 2.843775 6.536411 8.612712 4.844146 5.649489 28 C 4.896219 8.738907 10.580967 3.518758 7.971244 29 C 4.232024 7.538873 9.627647 3.519051 6.941964 30 C 5.092828 8.590073 10.571174 2.595956 8.009481 31 C 6.490290 9.717809 11.701850 1.164489 9.328329 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966668 2.749196 4.169571 9.484496 2.168089 34 H 4.085258 3.319464 3.931728 11.151872 2.198917 35 H 2.834817 5.341041 7.231890 9.378912 2.853410 36 H 4.090488 5.570071 7.054907 11.121933 2.787612 37 H 3.281540 6.433131 8.042043 10.193363 3.518978 38 H 3.805089 1.944404 4.082465 9.747806 1.947731 39 H 5.318907 3.593496 5.007876 11.589134 2.725854 40 H 7.606415 6.136429 5.890852 15.110437 4.740165 41 H 7.619187 5.363088 5.929090 14.056075 4.728893 42 H 6.425823 3.239006 2.155218 12.888932 4.038630 43 H 3.364625 7.402676 8.758686 7.761536 5.882694 44 H 7.113714 2.106051 2.154512 11.860293 5.001750 45 H 4.121714 8.288647 9.906741 5.643005 7.159432 46 H 2.464380 5.815487 7.977216 5.660483 4.876013 47 H 5.861615 9.677672 11.439567 3.502090 8.946735 48 H 4.859188 7.682102 9.833159 3.502692 7.268385 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090468 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831437 4.512417 17 C 3.595418 3.656121 1.400564 3.660143 4.953162 18 C 3.694928 4.486893 5.952198 4.305139 2.232438 19 C 4.455766 4.424703 2.458295 4.854018 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642255 6.243878 4.770224 2.452324 23 C 5.093870 5.107564 2.803684 5.201159 6.559782 24 C 4.962639 5.601495 7.088123 5.364985 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197882 6.732951 8.383793 6.648928 4.749554 27 C 5.245004 5.860675 7.107149 5.410869 4.137896 28 C 7.392021 7.861234 9.489613 7.728436 5.999387 29 C 6.610251 7.125567 8.378043 6.688219 5.526299 30 C 7.576646 8.040134 9.494501 7.752509 6.331613 31 C 8.953595 9.362272 10.795223 9.062175 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217781 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454339 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809302 3.776283 39 H 3.790898 3.890272 2.135157 3.683868 4.987550 40 H 5.161908 5.107971 3.433495 5.623901 6.488115 41 H 5.656269 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662634 43 H 4.967916 5.527924 7.248503 5.805890 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385554 6.903514 8.649504 6.957738 4.881147 46 H 4.593813 5.273491 6.268001 4.647724 3.731522 47 H 8.330711 8.757286 10.470532 8.704467 6.895202 48 H 7.070853 7.558884 8.626726 7.013528 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680701 6.871005 0.000000 19 C 1.387744 2.791070 8.042402 0.000000 20 C 2.762591 1.394954 8.206803 2.430562 0.000000 21 C 3.831797 4.349239 6.861148 4.598268 5.043219 22 C 6.704186 7.352443 1.374919 8.056454 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955759 7.851855 1.474287 9.310644 9.222794 25 C 4.977847 4.408672 7.281852 5.662629 5.154036 26 C 9.169210 9.211063 2.517354 10.538344 10.579053 27 C 8.161385 7.638302 2.491395 9.467587 9.012788 28 C 10.367283 10.208170 3.789832 11.729521 11.589778 29 C 9.483896 8.808338 3.773553 10.773668 10.173377 30 C 10.516301 10.035221 4.287114 11.844343 11.413238 31 C 11.863622 11.254682 5.718565 13.177646 12.623588 32 H 2.750826 3.875433 4.322200 3.984551 4.844170 33 H 4.150742 4.513163 3.658227 5.485831 5.770679 34 H 2.899363 4.129816 4.834598 4.175188 5.123725 35 H 4.566085 3.870115 4.130722 5.587196 5.018635 36 H 3.364530 3.039547 5.372607 4.150369 3.879086 37 H 4.545206 4.663271 4.312777 5.510255 5.607773 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831612 7.138388 4.449292 5.403006 43 H 7.626121 8.394138 2.219608 8.966699 9.645445 44 H 5.868162 4.968287 7.983482 6.453226 5.624269 45 H 9.290647 9.600271 2.749768 10.661863 10.942302 46 H 7.405191 6.684953 2.681093 8.666548 8.047443 47 H 11.295354 11.235388 4.663590 12.666282 12.615812 48 H 9.823173 8.890512 4.640219 11.058968 10.223070 21 22 23 24 25 21 C 0.000000 22 C 6.943276 0.000000 23 C 5.129684 8.899951 0.000000 24 C 7.838005 2.544384 9.852488 0.000000 25 C 2.099180 7.726631 5.714473 7.954205 0.000000 26 C 8.876141 3.033921 11.155531 1.407321 9.063374 27 C 8.000261 3.787477 9.818073 1.406715 7.760666 28 C 9.906661 4.420350 12.263340 2.432154 9.877722 29 C 9.127163 4.971490 11.055095 2.432734 8.692421 30 C 10.027242 5.233430 12.225311 2.812986 9.714635 31 C 11.248478 6.641163 13.498367 4.244452 10.783586 32 H 4.989889 4.226943 4.861116 5.705576 6.084144 33 H 3.204544 3.880089 6.150117 4.678307 3.884411 34 H 2.655033 4.679133 5.114107 6.091196 4.152810 35 H 6.455541 4.891354 5.748530 4.940849 6.582661 36 H 6.208013 5.794528 4.341527 6.430585 6.653008 37 H 7.054594 4.629047 5.957301 5.383814 7.647054 38 H 3.702295 5.725622 5.152571 5.655934 3.169702 39 H 4.720242 7.343987 3.376347 7.484867 4.334145 40 H 5.112842 8.550705 2.165300 10.020196 6.412492 41 H 5.821097 9.491520 2.147115 9.899184 5.615941 42 H 1.080713 7.014694 5.213795 8.231825 3.158037 43 H 7.690950 1.079840 9.873145 2.951873 8.542337 44 H 3.144050 8.542343 6.316775 8.513385 1.081193 45 H 9.029524 2.735685 11.396977 2.167909 9.443881 46 H 7.406643 4.055216 8.918751 2.150463 7.062898 47 H 10.753492 5.077856 13.250814 3.414150 10.784130 48 H 9.450869 5.912807 11.208743 3.414996 8.789696 26 27 28 29 30 26 C 0.000000 27 C 2.419222 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831092 6.161128 8.101632 7.543378 8.420598 33 H 5.753401 4.995508 6.856378 6.231858 7.069839 34 H 7.117312 6.552318 8.335880 7.857611 8.670650 35 H 6.285417 4.731454 7.230507 5.922955 7.081696 36 H 7.730884 6.403218 8.795749 7.649557 8.767177 37 H 6.553095 5.577995 7.656448 6.836782 7.786998 38 H 6.978627 5.312405 7.832375 6.385453 7.580127 39 H 8.873599 7.092218 9.763116 8.169773 9.456222 40 H 11.188913 10.285979 12.429048 11.619601 12.634078 41 H 11.281002 9.559268 12.219609 10.642880 11.935717 42 H 9.202550 8.554589 10.313688 9.738057 10.564724 43 H 2.923185 4.331268 4.262513 5.333440 5.311709 44 H 9.619418 8.170092 10.320411 8.978486 10.031454 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414553 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387977 3.254228 0.000000 34 H 10.031693 2.624922 1.777967 0.000000 35 H 8.326682 3.063760 4.292385 4.775775 0.000000 36 H 10.050898 2.499894 4.736985 4.549433 1.775352 37 H 9.100977 2.477842 4.869307 4.902259 1.773630 38 H 8.746623 4.050811 2.622612 3.475646 3.514377 39 H 10.606817 4.337679 4.556467 4.591450 3.577253 40 H 13.994221 4.506889 6.160144 4.655520 6.453018 41 H 13.083699 5.824211 6.625323 6.122686 5.582493 42 H 11.832417 4.954356 3.585760 2.555315 6.887786 43 H 6.648929 5.159688 4.729044 5.469905 5.943496 44 H 11.001856 7.016997 4.781212 5.205404 7.182443 45 H 4.589113 6.864601 5.939525 7.127799 6.753329 46 H 4.603601 5.596120 4.529960 6.059560 3.866712 47 H 2.682143 8.978486 7.733289 9.167131 8.252043 48 H 2.681941 8.070455 6.730897 8.384415 6.132996 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017794 4.842552 0.000000 39 H 3.204608 4.743212 2.432627 0.000000 40 H 4.947197 6.149319 6.084136 4.957008 0.000000 41 H 4.552930 6.318387 4.793207 2.499107 4.304669 42 H 6.468367 7.230108 4.530957 5.380168 4.748017 43 H 6.824801 5.582205 6.726562 8.406937 9.393012 44 H 7.344170 8.397198 3.696317 4.729463 7.238349 45 H 8.043051 6.771832 7.496821 9.374320 11.223514 46 H 5.570247 4.957054 4.419920 6.082464 9.537623 47 H 9.782639 8.574224 8.855734 10.817175 13.327626 48 H 7.892522 7.243474 6.476740 8.145916 11.963045 41 42 43 44 45 41 H 0.000000 42 H 6.270307 0.000000 43 H 10.538326 7.691003 0.000000 44 H 5.901107 4.174042 9.359511 0.000000 45 H 11.715514 9.233897 2.257735 10.082015 0.000000 46 H 8.546756 8.023565 4.805729 7.449018 4.302888 47 H 13.267674 11.113374 4.708620 11.232718 2.452932 48 H 10.588940 10.150300 6.355237 8.957881 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690366 0.0620774 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2516348027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1637 723. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1350 325. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 4 cycles NFock= 4 Conv=0.11D-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 0.000000672 -0.000003309 -0.000002361 2 9 0.000000446 -0.000002848 -0.000000792 3 9 -0.000000088 0.000000819 -0.000000193 4 8 -0.000000276 0.000001547 0.000000633 5 7 -0.000000239 -0.000001231 0.000003206 6 7 0.000000186 -0.000000096 -0.000001488 7 7 -0.000000466 0.000000271 0.000004053 8 7 -0.000000465 -0.000001527 0.000005786 9 7 -0.000000386 0.000003466 -0.000000021 10 6 0.000000007 -0.000000069 0.000000092 11 6 0.000000275 -0.000000501 -0.000001809 12 6 0.000000043 -0.000001596 0.000001434 13 6 -0.000000026 0.000000170 0.000000001 14 6 0.000000207 0.000001093 -0.000003113 15 6 0.000000307 -0.000001088 -0.000001786 16 6 0.000000220 -0.000001219 -0.000000406 17 6 -0.000000260 0.000001811 0.000000385 18 6 0.000000367 -0.000001027 -0.000001653 19 6 0.000000185 -0.000001051 -0.000000484 20 6 -0.000000283 0.000002052 0.000000304 21 6 -0.000000201 -0.000002295 0.000004248 22 6 0.000000574 -0.000002768 -0.000002098 23 6 -0.000000068 0.000000608 -0.000000142 24 6 0.000000171 -0.000000085 -0.000001301 25 6 -0.000000608 0.000000040 0.000005569 26 6 0.000000213 -0.000000939 -0.000001503 27 6 -0.000000127 0.000001671 -0.000000700 28 6 0.000000137 -0.000000020 -0.000001164 29 6 -0.000000281 0.000002601 -0.000000405 30 6 -0.000000102 0.000001777 -0.000000667 31 6 -0.000000409 0.000002651 -0.000000227 32 1 0.000000463 -0.000001605 -0.000002290 33 1 0.000000038 -0.000001625 0.000001544 34 1 0.000000250 -0.000002858 0.000000992 35 1 0.000000017 0.000002217 -0.000002678 36 1 0.000000167 0.000001506 -0.000003167 37 1 0.000000404 0.000000722 -0.000004443 38 1 -0.000000414 0.000001608 0.000001933 39 1 -0.000000447 0.000002913 0.000000698 40 1 0.000000362 -0.000002168 -0.000000837 41 1 -0.000000486 0.000003328 0.000000586 42 1 0.000000036 -0.000003563 0.000003772 43 1 0.000000734 -0.000003776 -0.000002289 44 1 -0.000000871 0.000001064 0.000006604 45 1 0.000000506 -0.000002291 -0.000001926 46 1 -0.000000225 0.000002337 -0.000000586 47 1 0.000000243 -0.000000686 -0.000001320 48 1 -0.000000501 0.000003971 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006604 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000014 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 65 Trust test= 0.00D+00 RLast= 1.88D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 -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 --- 0.00051 0.00240 0.00308 0.00330 0.00527 Eigenvalues --- 0.00702 0.00964 0.01393 0.01423 0.01475 Eigenvalues --- 0.01744 0.01765 0.01911 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02121 0.02131 Eigenvalues --- 0.02132 0.02146 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02275 0.02404 Eigenvalues --- 0.02445 0.02616 0.02934 0.03770 0.04540 Eigenvalues --- 0.04786 0.04911 0.05342 0.05505 0.05615 Eigenvalues --- 0.05624 0.05816 0.05860 0.06531 0.07153 Eigenvalues --- 0.07933 0.08250 0.08384 0.09403 0.12623 Eigenvalues --- 0.13833 0.14988 0.15584 0.15991 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16012 0.16030 Eigenvalues --- 0.16052 0.16083 0.16118 0.16396 0.17063 Eigenvalues --- 0.17826 0.18935 0.19539 0.20056 0.21982 Eigenvalues --- 0.22436 0.22767 0.23054 0.23972 0.24000 Eigenvalues --- 0.24138 0.24385 0.24861 0.24964 0.25000 Eigenvalues --- 0.25094 0.25603 0.25776 0.26191 0.26414 Eigenvalues --- 0.27845 0.28326 0.28851 0.29138 0.30623 Eigenvalues --- 0.31142 0.31831 0.32998 0.34320 0.34429 Eigenvalues --- 0.34544 0.34659 0.34722 0.34845 0.35162 Eigenvalues --- 0.35344 0.35435 0.35464 0.35539 0.35624 Eigenvalues --- 0.35667 0.35698 0.35752 0.35963 0.36140 Eigenvalues --- 0.36197 0.40731 0.41213 0.41438 0.41593 Eigenvalues --- 0.42097 0.42581 0.43964 0.44269 0.45228 Eigenvalues --- 0.45676 0.46265 0.46302 0.46949 0.47114 Eigenvalues --- 0.47191 0.48188 0.48754 0.49509 0.50626 Eigenvalues --- 0.51237 0.53042 0.53735 0.55163 0.59556 Eigenvalues --- 0.62099 0.63595 1.25649 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-3.41136340D-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= 5.12337911D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005022 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 0.00000 0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 -0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 0.00000 0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 -0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97109 -0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 -0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 -0.00000 0.00000 0.00000 0.00000 2.06476 R28 2.06593 -0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 0.00000 0.00000 0.00000 2.62246 R30 2.63608 0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 -0.00000 0.00000 0.00000 0.00000 2.04670 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 -0.00000 0.00000 0.00000 0.00000 2.65945 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 -0.00000 0.00000 0.00000 0.00000 2.62405 R46 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 -0.00000 -0.00000 2.65833 R48 2.04914 0.00000 0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70508 -0.00000 0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 -0.00000 0.00000 -0.00000 -0.00000 1.55793 A2 1.87564 -0.00000 0.00000 0.00000 0.00000 1.87564 A3 2.10127 0.00000 0.00000 0.00000 0.00000 2.10127 A4 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A5 2.27512 -0.00000 0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 -0.00000 0.00000 0.00000 0.00000 1.96261 A7 1.79287 -0.00000 0.00000 0.00000 0.00000 1.79287 A8 1.79306 0.00000 0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 -0.00000 0.00000 0.00000 0.00000 1.93049 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.97973 -0.00000 0.00000 -0.00000 -0.00000 1.97973 A17 1.85175 -0.00000 0.00000 -0.00000 -0.00000 1.85175 A18 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A19 1.89485 -0.00000 0.00000 -0.00000 -0.00000 1.89485 A20 1.86906 0.00000 0.00000 -0.00000 -0.00000 1.86906 A21 1.95458 0.00000 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2.08124 A40 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A41 2.16136 -0.00000 0.00000 0.00000 0.00000 2.16136 A42 2.13340 0.00000 0.00000 -0.00000 -0.00000 2.13340 A43 2.05949 -0.00000 0.00000 0.00000 0.00000 2.05949 A44 2.09027 -0.00000 0.00000 -0.00000 -0.00000 2.09027 A45 1.99848 -0.00000 0.00000 -0.00000 -0.00000 1.99848 A46 2.07731 0.00000 0.00000 0.00000 0.00000 2.07731 A47 2.20739 -0.00000 0.00000 0.00000 0.00000 2.20739 A48 2.04637 -0.00000 0.00000 -0.00000 -0.00000 2.04637 A49 2.11152 0.00000 0.00000 -0.00000 -0.00000 2.11152 A50 2.12529 -0.00000 0.00000 0.00000 0.00000 2.12529 A51 2.06726 0.00000 0.00000 0.00000 0.00000 2.06726 A52 2.12073 0.00000 0.00000 -0.00000 -0.00000 2.12073 A53 2.09519 -0.00000 0.00000 0.00000 0.00000 2.09519 A54 1.92919 -0.00000 0.00000 0.00000 0.00000 1.92919 A55 2.14361 0.00000 0.00000 -0.00000 -0.00000 2.14361 A56 2.21037 0.00000 0.00000 0.00000 0.00000 2.21037 A57 1.92706 0.00000 0.00000 0.00000 0.00000 1.92706 A58 2.10399 -0.00000 0.00000 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0.00000 -0.00790 D29 3.13815 0.00000 0.00000 0.00000 0.00000 3.13815 D30 -0.92747 -0.00000 0.00000 -0.00000 -0.00000 -0.92748 D31 1.24905 0.00000 0.00000 -0.00000 -0.00000 1.24905 D32 -2.98715 -0.00000 0.00000 -0.00000 -0.00000 -2.98715 D33 -2.99514 -0.00000 0.00000 -0.00000 -0.00000 -2.99514 D34 -0.81862 0.00000 0.00000 -0.00000 -0.00000 -0.81862 D35 1.22837 -0.00000 0.00000 -0.00000 -0.00000 1.22837 D36 1.16681 0.00000 0.00000 -0.00000 -0.00000 1.16681 D37 -2.93985 0.00000 0.00000 -0.00000 -0.00000 -2.93985 D38 -0.89286 -0.00000 0.00000 -0.00000 -0.00000 -0.89286 D39 1.14747 0.00000 0.00000 0.00000 0.00000 1.14747 D40 -0.93897 -0.00000 0.00000 0.00000 0.00000 -0.93897 D41 -3.03915 0.00000 0.00000 0.00000 0.00000 -3.03915 D42 -3.08880 0.00000 0.00000 0.00000 0.00000 -3.08880 D43 1.10795 0.00000 0.00000 0.00000 0.00000 1.10795 D44 -0.99224 0.00000 0.00000 0.00000 0.00000 -0.99224 D45 -0.97824 0.00000 0.00000 0.00000 0.00000 -0.97824 D46 -3.06467 -0.00000 0.00000 0.00000 0.00000 -3.06467 D47 1.11833 0.00000 0.00000 0.00000 0.00000 1.11833 D48 -3.10255 0.00000 0.00000 -0.00000 -0.00000 -3.10255 D49 0.04343 0.00000 0.00000 -0.00000 -0.00000 0.04343 D50 1.12345 -0.00000 0.00000 -0.00000 -0.00000 1.12345 D51 -2.01376 -0.00000 0.00000 -0.00000 -0.00000 -2.01376 D52 -0.99249 0.00000 0.00000 -0.00000 -0.00000 -0.99249 D53 2.15349 0.00000 0.00000 -0.00000 -0.00000 2.15349 D54 1.12845 -0.00000 0.00000 -0.00000 -0.00000 1.12845 D55 -0.97684 -0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06317 -0.00000 0.00000 -0.00000 -0.00000 -3.06317 D57 -1.08205 0.00000 0.00000 -0.00000 -0.00000 -1.08205 D58 3.09585 0.00000 0.00000 -0.00000 -0.00000 3.09585 D59 1.00952 0.00000 0.00000 -0.00000 -0.00000 1.00952 D60 -3.12117 -0.00000 0.00000 -0.00000 -0.00000 -3.12117 D61 1.05673 -0.00000 0.00000 -0.00000 -0.00000 1.05673 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02960 D63 1.96125 -0.00000 0.00000 -0.00001 -0.00001 1.96124 D64 -1.22115 -0.00000 0.00000 -0.00001 -0.00001 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-3.14133 D83 3.13293 0.00000 0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00032 0.00000 0.00000 -0.00000 -0.00000 -0.00033 D86 -3.14020 -0.00000 0.00000 -0.00001 -0.00001 -3.14021 D87 3.13991 0.00000 0.00000 0.00000 0.00000 3.13992 D88 0.00004 -0.00000 0.00000 -0.00000 -0.00000 0.00003 D89 -3.09175 -0.00000 0.00000 -0.00008 -0.00008 -3.09183 D90 0.05037 -0.00000 0.00000 -0.00008 -0.00008 0.05030 D91 0.05125 -0.00000 0.00000 -0.00008 -0.00008 0.05117 D92 -3.08981 -0.00000 0.00000 -0.00008 -0.00008 -3.08989 D93 -3.14134 0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 -0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 0.00000 0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 0.00000 0.00000 0.00000 0.00000 -0.00207 D99 -0.00193 -0.00000 0.00000 -0.00000 -0.00000 -0.00193 D100 3.13819 0.00000 0.00000 0.00000 0.00000 3.13819 D101 -3.13918 -0.00000 0.00000 -0.00000 -0.00000 -3.13918 D102 0.00608 -0.00000 0.00000 -0.00001 -0.00001 0.00607 D103 0.00189 0.00000 0.00000 -0.00000 -0.00000 0.00188 D104 -3.13604 -0.00000 0.00000 -0.00001 -0.00001 -3.13605 D105 3.13968 0.00000 0.00000 0.00000 0.00000 3.13968 D106 -0.00032 -0.00000 0.00000 0.00000 0.00000 -0.00032 D107 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D108 -3.14140 -0.00000 0.00000 0.00000 0.00000 -3.14140 D109 -0.00112 -0.00000 0.00000 0.00000 0.00000 -0.00111 D110 -3.14092 -0.00000 0.00000 -0.00000 -0.00000 -3.14092 D111 3.13688 -0.00000 0.00000 0.00001 0.00001 3.13688 D112 -0.00293 0.00000 0.00000 0.00000 0.00000 -0.00292 D113 0.00015 -0.00000 0.00000 -0.00000 -0.00000 0.00015 D114 -3.14067 -0.00000 0.00000 -0.00000 -0.00000 -3.14067 D115 3.14013 0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D118 -3.14134 0.00000 0.00000 -0.00000 -0.00000 -3.14134 D119 3.13964 0.00000 0.00000 0.00000 0.00000 3.13964 D120 -0.00153 0.00000 0.00000 0.00000 0.00000 -0.00153 D121 0.00065 0.00000 0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000335 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-7.142399D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764127 -1.779944 2.571980 2 9 0 -3.577647 -1.138828 1.743273 3 9 0 -7.049567 -1.127793 -1.420201 4 8 0 -0.882455 0.273934 -1.280060 5 7 0 -2.121941 2.064586 0.711956 6 7 0 1.551456 -1.020812 0.240449 7 7 0 -1.799103 2.770813 -0.408004 8 7 0 -3.447320 3.818479 0.734118 9 7 0 8.667678 0.998167 -1.656498 10 6 0 -1.573597 -0.217634 -0.146266 11 6 0 -0.893229 -1.575704 0.259514 12 6 0 -1.442876 0.809688 1.014340 13 6 0 -3.058478 -0.466940 -0.481466 14 6 0 -0.817688 -2.546792 -0.933197 15 6 0 0.479782 -1.401762 0.870058 16 6 0 -3.987513 -0.910663 0.465083 17 6 0 -3.547714 -0.259642 -1.777328 18 6 0 2.665924 -0.992444 1.062466 19 6 0 -5.327037 -1.140322 0.184428 20 6 0 -4.884688 -0.476015 -2.111362 21 6 0 -3.104845 2.705809 1.373197 22 6 0 2.426154 -1.373416 2.361609 23 6 0 -5.752072 -0.912951 -1.118862 24 6 0 3.960958 -0.571666 0.497350 25 6 0 -2.625173 3.807584 -0.348013 26 6 0 5.140707 -0.578132 1.264618 27 6 0 4.032417 -0.149822 -0.842720 28 6 0 6.350631 -0.176035 0.717150 29 6 0 5.237611 0.254243 -1.401656 30 6 0 6.408265 0.244497 -0.624014 31 6 0 7.654139 0.659959 -1.193474 32 1 0 -1.532851 -2.017391 1.027960 33 1 0 -0.384384 1.023906 1.174701 34 1 0 -1.873934 0.421694 1.936111 35 1 0 -0.168616 -2.145181 -1.712325 36 1 0 -1.810700 -2.718051 -1.355597 37 1 0 -0.414626 -3.508492 -0.604795 38 1 0 -1.072462 1.231332 -1.347522 39 1 0 -2.850938 0.073462 -2.536652 40 1 0 -6.007280 -1.482474 0.954550 41 1 0 -5.250657 -0.312038 -3.118260 42 1 0 -3.526636 2.336839 2.297260 43 1 0 3.115648 -1.435951 3.190308 44 1 0 -2.626698 4.576450 -1.108159 45 1 0 5.120292 -0.902595 2.299088 46 1 0 3.127631 -0.142557 -1.438089 47 1 0 7.252159 -0.186594 1.319622 48 1 0 5.278744 0.578011 -2.435887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466407 0.000000 3 F 8.798671 4.697011 0.000000 4 O 4.665603 4.289580 6.325958 0.000000 5 N 5.154560 3.666682 6.246509 2.951421 0.000000 6 N 2.575306 5.346037 8.760525 3.148371 4.820357 7 N 6.013306 4.803801 6.617480 2.799130 1.362825 8 N 7.242677 5.060659 6.487132 4.816559 2.198468 9 N 9.384244 12.886938 15.862135 9.584950 11.097869 10 C 3.910835 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098146 6.397075 2.406567 3.868611 12 C 3.742098 2.980823 6.412160 2.421853 1.458539 13 C 5.065553 2.381268 4.152919 2.433459 2.951268 14 C 3.921283 4.094292 6.409917 2.842710 5.066795 15 C 1.766468 4.158650 7.874734 3.047401 4.336996 16 C 5.269985 1.361551 3.602446 3.753688 3.520428 17 C 6.310290 3.628842 3.625493 2.763256 3.692072 18 C 2.552571 6.282285 10.028595 4.436455 5.691392 19 C 6.573568 2.343152 2.354167 4.888676 4.563153 20 C 7.452720 4.123820 2.364153 4.155882 4.696654 21 C 6.043841 3.891238 6.169312 4.229989 1.347036 22 C 1.723907 6.040116 10.205474 5.188681 5.935182 23 C 7.538889 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661890 11.190082 5.228085 6.633064 25 C 7.157805 5.454143 6.714372 4.048760 2.101147 26 C 4.723135 8.749469 12.494525 6.593928 7.748255 27 C 4.999919 8.098060 11.140031 4.952455 6.722853 28 C 6.100979 10.027493 13.602919 7.517237 8.763839 29 C 6.319791 9.462558 12.364672 6.121306 7.868145 30 C 6.794779 10.355486 13.551027 7.320237 8.823942 31 C 8.222167 11.747900 14.813725 8.545757 10.058597 32 H 2.777856 2.337678 6.100740 3.316645 4.136354 33 H 3.336621 3.898413 7.469136 2.614648 2.077559 34 H 3.494411 2.318416 6.360261 3.368771 2.063773 35 H 4.399849 4.957358 6.961890 2.559011 5.235910 36 H 4.789116 3.901160 5.475292 3.133579 5.219700 37 H 3.803844 4.597112 7.096130 3.870606 5.975614 38 H 5.272887 4.631050 6.426238 0.978399 2.457066 39 H 6.527015 4.507274 4.507545 2.343958 3.879364 40 H 6.968251 2.577459 2.617556 5.860229 5.266531 41 H 8.408995 5.207403 2.604791 4.775304 5.487054 42 H 5.952648 3.519909 6.183384 4.903518 2.135528 43 H 2.455670 6.854371 11.166170 6.236403 6.769663 44 H 8.089799 6.457505 7.224786 4.645812 3.142778 45 H 4.452009 8.718881 12.727501 7.087136 7.985805 46 H 4.934353 7.488283 10.224792 4.034753 6.087051 47 H 6.797185 10.879841 14.592184 8.552332 9.659752 48 H 7.142860 9.942262 12.487139 6.276048 8.178567 6 7 8 9 10 6 N 0.000000 7 N 5.101290 0.000000 8 N 6.974970 2.262447 0.000000 9 N 7.636445 10.688990 12.666585 0.000000 10 C 3.249708 3.008352 4.536091 10.423180 0.000000 11 C 2.506941 4.489811 5.987140 10.084981 1.572232 12 C 3.593836 2.448668 3.626175 10.459072 1.555469 13 C 4.698875 3.474834 4.471427 11.875604 1.542525 14 C 3.052688 5.432856 7.086013 10.151949 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544616 4.370891 4.767491 12.972994 2.584768 17 C 5.536455 3.757172 4.790460 12.280573 2.561106 18 C 1.385119 6.021699 7.786177 6.883047 4.476037 19 C 6.879759 5.300403 5.331529 14.276350 3.879307 20 C 6.873993 4.792093 5.348408 13.639895 3.858975 21 C 6.070582 2.209494 1.328061 12.275479 3.633182 22 C 2.321367 6.534386 8.006385 7.792702 4.860379 23 C 7.429729 5.449899 5.579592 14.555776 4.346155 24 C 2.464433 6.720873 8.614640 5.408941 5.583089 25 C 6.411234 1.326983 1.359063 11.710398 4.165200 26 C 3.758672 7.885054 9.662600 4.843258 6.870403 27 C 2.843774 6.536491 8.612799 4.844146 5.649517 28 C 4.896220 8.738882 10.580939 3.518758 7.971236 29 C 4.232023 7.538953 9.627738 3.519051 6.941991 30 C 5.092828 8.590101 10.571208 2.595956 8.009490 31 C 6.490291 9.717842 11.701891 1.164489 9.328340 32 H 3.335609 5.005975 6.148895 10.970446 2.149323 33 H 2.966677 2.749195 4.169572 9.484522 2.168088 34 H 4.085265 3.319464 3.931728 11.151894 2.198917 35 H 2.834815 5.341043 7.231889 9.378903 2.853410 36 H 4.090486 5.570072 7.054903 11.121925 2.787612 37 H 3.281534 6.433132 8.042042 10.193345 3.518979 38 H 3.805095 1.944404 4.082464 9.747828 1.947731 39 H 5.318910 3.593494 5.007870 11.589144 2.725854 40 H 7.606416 6.136429 5.890848 15.110445 4.740165 41 H 7.619188 5.363085 5.929082 14.056082 4.728893 42 H 6.425831 3.239006 2.155218 12.888969 4.038628 43 H 3.364625 7.402669 8.758680 7.761539 5.882690 44 H 7.113723 2.106051 2.154512 11.860341 5.001750 45 H 4.121718 8.288565 9.906647 5.643005 7.159405 46 H 2.464377 5.815627 7.977360 5.660483 4.876063 47 H 5.861617 9.677618 11.439505 3.502091 8.946718 48 H 4.859186 7.682227 9.833298 3.502692 7.268424 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545070 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171613 3.120331 1.398553 3.831434 4.512417 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486895 5.952198 4.305139 2.232438 19 C 4.455766 4.424703 2.458295 4.854016 5.852998 20 C 4.770966 4.823807 2.447792 4.713457 6.206723 21 C 4.945998 2.546801 3.675359 6.175788 5.474929 22 C 3.934213 4.642248 6.243874 4.770227 2.452324 23 C 5.093871 5.107563 2.803684 5.201158 6.559782 24 C 4.962639 5.601503 7.088126 5.364983 3.598132 25 C 5.687575 3.498744 4.298502 6.632309 6.185606 26 C 6.197885 6.732923 8.383783 6.648947 4.749555 27 C 5.245002 5.860731 7.107170 5.410839 4.137896 28 C 7.392023 7.861216 9.489607 7.728449 5.999388 29 C 6.610249 7.125620 8.378064 6.688191 5.526299 30 C 7.576646 8.040153 9.494509 7.752502 6.331614 31 C 8.953595 9.362294 10.795232 9.062166 7.744693 32 H 1.093029 2.828542 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480847 4.169037 2.592963 34 H 2.786102 1.089042 2.835048 4.261513 3.162505 35 H 2.176583 4.217782 3.561294 1.090700 2.764379 36 H 2.180663 4.265775 2.718190 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776282 39 H 3.790900 3.890271 2.135157 3.683871 4.987550 40 H 5.161907 5.107971 3.433495 5.623898 6.488115 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137630 2.884464 3.975131 6.451674 5.662634 43 H 4.967915 5.527918 7.248500 5.805893 3.511769 44 H 6.536394 4.482737 5.100486 7.351442 7.021579 45 H 6.385559 6.903453 8.649483 6.957777 4.881150 46 H 4.593809 5.273587 6.268038 4.647667 3.731521 47 H 8.330714 8.757249 10.470518 8.704491 6.895204 48 H 7.070850 7.558962 8.626758 7.013484 6.154576 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831794 4.349234 6.861152 4.598264 5.043213 22 C 6.704183 7.352441 1.374919 8.056452 8.617495 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955762 7.851857 1.474287 9.310646 9.222797 25 C 4.977846 4.408667 7.281855 5.662626 5.154031 26 C 9.169201 9.211055 2.517354 10.538337 10.579047 27 C 8.161403 7.638320 2.491395 9.467603 9.012803 28 C 10.367277 10.208165 3.789833 11.729517 11.589774 29 C 9.483914 8.808356 3.773553 10.773684 10.173392 30 C 10.516307 10.035228 4.287115 11.844349 11.413244 31 C 11.863630 11.254690 5.718566 13.177654 12.623595 32 H 2.750826 3.875434 4.322200 3.984551 4.844172 33 H 4.150742 4.513162 3.658229 5.485831 5.770678 34 H 2.899365 4.129816 4.834599 4.175189 5.123726 35 H 4.566083 3.870115 4.130724 5.587193 5.018634 36 H 3.364527 3.039548 5.372607 4.150366 3.879087 37 H 4.545204 4.663272 4.312777 5.510253 5.607773 38 H 4.046134 2.921405 4.972801 5.106175 4.246358 39 H 3.357189 1.083065 6.672749 3.874096 2.149171 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757067 4.831607 7.138392 4.449286 5.403000 43 H 7.626118 8.394135 2.219608 8.966696 9.645443 44 H 5.868161 4.968283 7.983485 6.453223 5.624264 45 H 9.290627 9.600254 2.749769 10.661847 10.942288 46 H 7.405223 6.684985 2.681093 8.666574 8.047469 47 H 11.295341 11.235376 4.663590 12.666271 12.615803 48 H 9.823201 8.890541 4.640219 11.058992 10.223093 21 22 23 24 25 21 C 0.000000 22 C 6.943269 0.000000 23 C 5.129678 8.899949 0.000000 24 C 7.838018 2.544384 9.852490 0.000000 25 C 2.099180 7.726624 5.714469 7.954218 0.000000 26 C 8.876103 3.033920 11.155524 1.407321 9.063331 27 C 8.000340 3.787478 9.818088 1.406715 7.760754 28 C 9.906637 4.420349 12.263336 2.432154 9.877694 29 C 9.127243 4.971492 11.055110 2.432734 8.692512 30 C 10.027272 5.233430 12.225316 2.812986 9.714667 31 C 11.248513 6.641164 13.498374 4.244452 10.783626 32 H 4.989887 4.226942 4.861117 5.705576 6.084143 33 H 3.204545 3.880081 6.150116 4.678317 3.884412 34 H 2.655032 4.679126 5.114107 6.091203 4.152810 35 H 6.455540 4.891358 5.748528 4.940849 6.582661 36 H 6.208010 5.794531 4.341526 6.430584 6.653007 37 H 7.054593 4.629053 5.957301 5.383809 7.647053 38 H 3.702294 5.725616 5.152571 5.655940 3.169701 39 H 4.720237 7.343985 3.376347 7.484870 4.334141 40 H 5.112838 8.550703 2.165300 10.020198 6.412491 41 H 5.821091 9.491518 2.147115 9.899186 5.615935 42 H 1.080713 7.014687 5.213789 8.231837 3.158037 43 H 7.690944 1.079840 9.873142 2.951874 8.542330 44 H 3.144049 8.542336 6.316772 8.513399 1.081193 45 H 9.029437 2.735683 11.396964 2.167909 9.443789 46 H 7.406773 4.055218 8.918775 2.150463 7.063047 47 H 10.753437 5.077855 13.250804 3.414150 10.784069 48 H 9.450990 5.912809 11.208765 3.414996 8.789838 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831094 6.161125 8.101634 7.543375 8.420598 33 H 5.753368 4.995574 6.856357 6.231920 7.069861 34 H 7.117285 6.552367 8.335863 7.857659 8.670666 35 H 6.285439 4.731421 7.230522 5.922925 7.081690 36 H 7.730902 6.403191 8.795762 7.649532 8.767171 37 H 6.553124 5.577944 7.656468 6.836735 7.786985 38 H 6.978603 5.312457 7.832359 6.385503 7.580144 39 H 8.873591 7.092238 9.763111 8.169793 9.456230 40 H 11.188906 10.285994 12.429043 11.619616 12.634083 41 H 11.280997 9.559282 12.219605 10.642893 11.935722 42 H 9.202513 8.554662 10.313665 9.738132 10.564753 43 H 2.923183 4.331271 4.262512 5.333443 5.311711 44 H 9.619374 8.170184 10.320382 8.978583 10.031489 45 H 1.084353 3.408973 2.131702 3.879117 3.393998 46 H 3.398062 1.083123 3.877357 2.147276 3.402218 47 H 2.148151 3.878635 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.388001 3.254228 0.000000 34 H 10.031712 2.624921 1.777967 0.000000 35 H 8.326674 3.063760 4.292387 4.775776 0.000000 36 H 10.050891 2.499894 4.736986 4.549433 1.775352 37 H 9.100961 2.477842 4.869308 4.902259 1.773629 38 H 8.746642 4.050811 2.622611 3.475647 3.514378 39 H 10.606826 4.337681 4.556466 4.591450 3.577254 40 H 13.994228 4.506889 6.160144 4.655521 6.453015 41 H 13.083706 5.824212 6.625321 6.122686 5.582492 42 H 11.832450 4.954353 3.585761 2.555315 6.887784 43 H 6.648931 5.159686 4.729037 5.469898 5.943501 44 H 11.001899 7.016996 4.781212 5.205404 7.182444 45 H 4.589112 6.864608 5.939453 7.127740 6.753369 46 H 4.603601 5.596114 4.530073 6.059642 3.866646 47 H 2.682143 8.978490 7.733246 9.167096 8.252070 48 H 2.681941 8.070450 6.730987 8.384486 6.132947 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017796 4.842553 0.000000 39 H 3.204611 4.743215 2.432626 0.000000 40 H 4.947193 6.149316 6.084136 4.957008 0.000000 41 H 4.552932 6.318388 4.793206 2.499106 4.304669 42 H 6.468363 7.230106 4.530956 5.380163 4.748012 43 H 6.824803 5.582210 6.726557 8.406935 9.393008 44 H 7.344169 8.397197 3.696317 4.729458 7.238347 45 H 8.043087 6.771894 7.496773 9.374304 11.223498 46 H 5.570196 4.956963 4.420017 6.082499 9.537647 47 H 9.782662 8.574262 8.855703 10.817164 13.327615 48 H 7.892481 7.243401 6.476818 8.145947 11.963068 41 42 43 44 45 41 H 0.000000 42 H 6.270300 0.000000 43 H 10.538324 7.690996 0.000000 44 H 5.901100 4.174042 9.359504 0.000000 45 H 11.715503 9.233812 2.257728 10.081920 0.000000 46 H 8.546778 8.023685 4.805733 7.449173 4.302888 47 H 13.267665 11.113321 4.708618 11.232653 2.452931 48 H 10.588962 10.150412 6.355241 8.958034 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690370 0.0620772 0.0589373 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2513723725 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1456 729. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3140 1677. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000729 -0.000003385 -0.000002430 2 9 0.000000407 -0.000002837 -0.000000828 3 9 -0.000000089 0.000000815 -0.000000184 4 8 -0.000000257 0.000001536 0.000000545 5 7 -0.000000138 -0.000001368 0.000002979 6 7 0.000000167 -0.000000176 -0.000001518 7 7 -0.000000524 0.000000104 0.000004372 8 7 -0.000000458 -0.000001231 0.000005512 9 7 -0.000000424 0.000003463 0.000000012 10 6 0.000000111 -0.000000006 0.000000261 11 6 0.000000175 -0.000000409 -0.000001809 12 6 -0.000000046 -0.000001300 0.000001416 13 6 -0.000000094 0.000000157 -0.000000159 14 6 0.000000237 0.000000981 -0.000003201 15 6 0.000000406 -0.000000989 -0.000001741 16 6 0.000000132 -0.000001289 -0.000000265 17 6 -0.000000317 0.000001807 0.000000334 18 6 0.000000126 -0.000001122 -0.000001497 19 6 0.000000237 -0.000001035 -0.000000458 20 6 -0.000000339 0.000002017 0.000000365 21 6 0.000000119 -0.000002530 0.000004208 22 6 0.000000590 -0.000002723 -0.000002002 23 6 0.000000010 0.000000654 -0.000000244 24 6 0.000000172 -0.000000119 -0.000001276 25 6 -0.000000770 0.000000088 0.000005686 26 6 0.000000569 -0.000000898 -0.000001456 27 6 -0.000000122 0.000001790 -0.000001025 28 6 0.000000106 -0.000000027 -0.000001298 29 6 -0.000000105 0.000002627 -0.000000264 30 6 -0.000000114 0.000001761 -0.000000608 31 6 -0.000000527 0.000002612 -0.000000217 32 1 0.000000475 -0.000001615 -0.000002283 33 1 -0.000000002 -0.000001640 0.000001564 34 1 0.000000252 -0.000002881 0.000000957 35 1 0.000000028 0.000002253 -0.000002669 36 1 0.000000162 0.000001511 -0.000003154 37 1 0.000000393 0.000000727 -0.000004429 38 1 -0.000000398 0.000001588 0.000001924 39 1 -0.000000407 0.000002904 0.000000743 40 1 0.000000358 -0.000002169 -0.000000835 41 1 -0.000000500 0.000003321 0.000000592 42 1 -0.000000069 -0.000003578 0.000003903 43 1 0.000000770 -0.000003739 -0.000002341 44 1 -0.000000869 0.000001057 0.000006592 45 1 0.000000445 -0.000002344 -0.000001890 46 1 -0.000000252 0.000002356 -0.000000559 47 1 0.000000184 -0.000000712 -0.000001348 48 1 -0.000000539 0.000003994 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006592 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000059 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 66 DE= 2.18D-11 DEPred=-7.14D-12 R=-3.06D+00 Trust test=-3.06D+00 RLast= 1.61D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -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 --- 0.00061 0.00240 0.00305 0.00334 0.00521 Eigenvalues --- 0.00700 0.00964 0.01392 0.01435 0.01480 Eigenvalues --- 0.01742 0.01769 0.01914 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02120 0.02131 Eigenvalues --- 0.02133 0.02146 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02275 0.02403 Eigenvalues --- 0.02446 0.02610 0.02934 0.03770 0.04473 Eigenvalues --- 0.04761 0.04887 0.05336 0.05503 0.05587 Eigenvalues --- 0.05623 0.05795 0.05892 0.06529 0.07159 Eigenvalues --- 0.07949 0.08252 0.08389 0.09401 0.12573 Eigenvalues --- 0.13864 0.14896 0.15514 0.15991 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16012 0.16030 Eigenvalues --- 0.16058 0.16080 0.16119 0.16375 0.17071 Eigenvalues --- 0.17825 0.18874 0.19445 0.20080 0.21978 Eigenvalues --- 0.22434 0.22765 0.22960 0.23920 0.23975 Eigenvalues --- 0.24146 0.24383 0.24862 0.24951 0.24994 Eigenvalues --- 0.25091 0.25600 0.25777 0.26175 0.26403 Eigenvalues --- 0.27815 0.28342 0.28803 0.29155 0.30450 Eigenvalues --- 0.31060 0.31860 0.33203 0.34307 0.34431 Eigenvalues --- 0.34544 0.34658 0.34719 0.34835 0.35170 Eigenvalues --- 0.35334 0.35436 0.35465 0.35539 0.35622 Eigenvalues --- 0.35665 0.35689 0.35753 0.35980 0.36140 Eigenvalues --- 0.36221 0.40677 0.41134 0.41418 0.41751 Eigenvalues --- 0.42118 0.42581 0.43941 0.44224 0.45241 Eigenvalues --- 0.45663 0.46234 0.46280 0.46970 0.47111 Eigenvalues --- 0.47192 0.48199 0.48715 0.49570 0.50391 Eigenvalues --- 0.51229 0.52922 0.53712 0.55181 0.59528 Eigenvalues --- 0.62150 0.63528 1.25540 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.65065110D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23125 0.76875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 -0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 -0.00000 0.00000 -0.00000 2.20057 R16 2.97109 0.00000 -0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 -0.00000 -0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R25 2.64668 -0.00000 -0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 0.00000 -0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 -0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 -0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 -0.00000 -0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62592 0.00000 0.00000 0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04225 0.00000 0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 0.00000 -0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 0.00000 0.00000 2.04316 R43 2.62211 -0.00000 -0.00000 -0.00000 -0.00000 2.62211 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62405 -0.00000 -0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 0.00000 0.00000 -0.00000 0.00000 2.04681 R47 2.65833 -0.00000 0.00000 -0.00000 0.00000 2.65833 R48 2.04914 -0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R50 2.04942 -0.00000 0.00000 -0.00000 0.00000 2.04942 R51 2.70508 -0.00000 0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 0.00000 0.00000 0.00000 0.00000 1.55793 A2 1.87564 0.00000 -0.00000 -0.00000 -0.00000 1.87564 A3 2.10127 -0.00000 -0.00000 0.00000 -0.00000 2.10127 A4 1.90665 -0.00000 -0.00000 0.00000 0.00000 1.90665 A5 2.27512 0.00000 0.00000 -0.00000 0.00000 2.27512 A6 1.96261 -0.00000 -0.00000 -0.00000 -0.00000 1.96261 A7 1.79287 0.00000 -0.00000 -0.00000 -0.00000 1.79287 A8 1.79306 -0.00000 0.00000 -0.00000 0.00000 1.79306 A9 1.87059 -0.00000 0.00000 -0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93049 0.00000 -0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 0.00000 -0.00000 0.00000 -0.00000 1.91936 A13 1.91033 -0.00000 -0.00000 -0.00000 -0.00000 1.91033 A14 1.92814 -0.00000 0.00000 -0.00000 0.00000 1.92814 A15 1.94555 -0.00000 -0.00000 0.00000 -0.00000 1.94555 A16 1.97973 0.00000 0.00000 0.00000 0.00000 1.97973 A17 1.85175 0.00000 0.00000 0.00000 0.00000 1.85175 A18 1.91836 -0.00000 -0.00000 -0.00000 -0.00000 1.91836 A19 1.89485 0.00000 0.00000 -0.00000 0.00000 1.89485 A20 1.86906 -0.00000 0.00000 -0.00000 0.00000 1.86906 A21 1.95458 -0.00000 0.00000 0.00000 0.00000 1.95458 A22 1.88916 0.00000 0.00000 0.00000 0.00000 1.88916 A23 1.87310 0.00000 -0.00000 0.00000 0.00000 1.87310 A24 1.89722 0.00000 0.00000 0.00000 0.00000 1.89722 A25 1.94226 -0.00000 -0.00000 -0.00000 -0.00000 1.94226 A26 1.90639 -0.00000 0.00000 -0.00000 -0.00000 1.90639 A27 2.14559 0.00000 0.00000 -0.00000 -0.00000 2.14559 A28 2.10994 -0.00000 -0.00000 0.00000 -0.00000 2.10994 A29 2.02765 -0.00000 0.00000 0.00000 0.00000 2.02765 A30 1.92866 -0.00000 -0.00000 -0.00000 -0.00000 1.92866 A31 1.93231 -0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91789 -0.00000 -0.00000 -0.00000 -0.00000 1.91789 A33 1.89906 0.00000 0.00000 0.00000 0.00000 1.89906 A34 1.89556 0.00000 0.00000 0.00000 0.00000 1.89556 A35 1.88949 0.00000 0.00000 0.00000 0.00000 1.88949 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000254 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-3.077698D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779947 2.571987 2 9 0 -3.577649 -1.138813 1.743280 3 9 0 -7.049568 -1.127798 -1.420194 4 8 0 -0.882454 0.273920 -1.280065 5 7 0 -2.121936 2.064589 0.711938 6 7 0 1.551454 -1.020813 0.240456 7 7 0 -1.799097 2.770807 -0.408028 8 7 0 -3.447308 3.818488 0.734089 9 7 0 8.667667 0.998193 -1.656492 10 6 0 -1.573597 -0.217639 -0.146267 11 6 0 -0.893231 -1.575707 0.259523 12 6 0 -1.442874 0.809692 1.014331 13 6 0 -3.058478 -0.466944 -0.481465 14 6 0 -0.817691 -2.546803 -0.933181 15 6 0 0.479781 -1.401763 0.870066 16 6 0 -3.987514 -0.910658 0.465088 17 6 0 -3.547713 -0.259656 -1.777328 18 6 0 2.665923 -0.992446 1.062471 19 6 0 -5.327038 -1.140317 0.184435 20 6 0 -4.884688 -0.476030 -2.111361 21 6 0 -3.104836 2.705821 1.373176 22 6 0 2.426155 -1.373418 2.361614 23 6 0 -5.752073 -0.912957 -1.118857 24 6 0 3.960956 -0.571666 0.497353 25 6 0 -2.625162 3.807581 -0.348043 26 6 0 5.140719 -0.578199 1.264599 27 6 0 4.032399 -0.149751 -0.842696 28 6 0 6.350640 -0.176095 0.717132 29 6 0 5.237591 0.254322 -1.401631 30 6 0 6.408259 0.244510 -0.624009 31 6 0 7.654130 0.659979 -1.193469 32 1 0 -1.532853 -2.017387 1.027972 33 1 0 -0.384381 1.023909 1.174692 34 1 0 -1.873933 0.421705 1.936105 35 1 0 -0.168616 -2.145198 -1.712311 36 1 0 -1.810702 -2.718063 -1.355581 37 1 0 -0.414630 -3.508502 -0.604772 38 1 0 -1.072459 1.231317 -1.347534 39 1 0 -2.850936 0.073440 -2.536655 40 1 0 -6.007282 -1.482462 0.954559 41 1 0 -5.250657 -0.312061 -3.118260 42 1 0 -3.526627 2.336859 2.297243 43 1 0 3.115651 -1.435948 3.190312 44 1 0 -2.626686 4.576441 -1.108194 45 1 0 5.120316 -0.902724 2.299051 46 1 0 3.127603 -0.142436 -1.438048 47 1 0 7.252179 -0.186706 1.319587 48 1 0 5.278712 0.578145 -2.435844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466412 0.000000 3 F 8.798674 4.697011 0.000000 4 O 4.665609 4.289581 6.325958 0.000000 5 N 5.154571 3.666681 6.246510 2.951421 0.000000 6 N 2.575306 5.346036 8.760524 3.148368 4.820352 7 N 6.013316 4.803801 6.617481 2.799130 1.362825 8 N 7.242688 5.060660 6.487138 4.816560 2.198468 9 N 9.384243 12.886932 15.862130 9.584941 11.097847 10 C 3.910840 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397074 2.406567 3.868611 12 C 3.742108 2.980822 6.412161 2.421853 1.458539 13 C 5.065557 2.381268 4.152919 2.433459 2.951269 14 C 3.921278 4.094295 6.409918 2.842710 5.066795 15 C 1.766468 4.158651 7.874734 3.047402 4.336996 16 C 5.269990 1.361551 3.602446 3.753688 3.520428 17 C 6.310293 3.628842 3.625493 2.763256 3.692074 18 C 2.552571 6.282286 10.028595 4.436455 5.691391 19 C 6.573571 2.343152 2.354167 4.888676 4.563153 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043852 3.891239 6.169317 4.229990 1.347036 22 C 1.723907 6.040119 10.205476 5.188684 5.935188 23 C 7.538891 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661889 11.190080 5.228083 6.633058 25 C 7.157816 5.454143 6.714376 4.048760 2.101147 26 C 4.723135 8.749478 12.494530 6.593939 7.748285 27 C 4.999919 8.098046 11.140022 4.952431 6.722799 28 C 6.100979 10.027499 13.602922 7.517244 8.763860 29 C 6.319790 9.462544 12.364663 6.121284 7.868092 30 C 6.794779 10.355481 13.551024 7.320230 8.823926 31 C 8.222167 11.747894 14.813720 8.545748 10.058577 32 H 2.777856 2.337680 6.100740 3.316646 4.136354 33 H 3.336632 3.898413 7.469137 2.614649 2.077560 34 H 3.494422 2.318415 6.360260 3.368771 2.063773 35 H 4.399844 4.957360 6.961891 2.559010 5.235910 36 H 4.789113 3.901163 5.475293 3.133578 5.219700 37 H 3.803836 4.597114 7.096130 3.870606 5.975614 38 H 5.272894 4.631050 6.426239 0.978399 2.457066 39 H 6.527018 4.507273 4.507546 2.343957 3.879366 40 H 6.968255 2.577459 2.617556 5.860229 5.266532 41 H 8.408998 5.207403 2.604791 4.775305 5.487056 42 H 5.952660 3.519911 6.183390 4.903519 2.135528 43 H 2.455671 6.854375 11.166172 6.236406 6.769669 44 H 8.089810 6.457505 7.224790 4.645813 3.142778 45 H 4.452008 8.718899 12.727510 7.087158 7.985867 46 H 4.934352 7.488258 10.224777 4.034708 6.086958 47 H 6.797185 10.879853 14.592191 8.552346 9.659793 48 H 7.142859 9.942241 12.487124 6.276013 8.178486 6 7 8 9 10 6 N 0.000000 7 N 5.101285 0.000000 8 N 6.974964 2.262447 0.000000 9 N 7.636445 10.688965 12.666553 0.000000 10 C 3.249705 3.008351 4.536093 10.423172 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593832 2.448668 3.626175 10.459057 1.555469 13 C 4.698874 3.474834 4.471430 11.875597 1.542526 14 C 3.052690 5.432856 7.086015 10.151955 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544615 4.370891 4.767495 12.972988 2.584768 17 C 5.536453 3.757173 4.790465 12.280567 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476036 19 C 6.879758 5.300403 5.331533 14.276345 3.879307 20 C 6.873991 4.792095 5.348414 13.639889 3.858975 21 C 6.070576 2.209495 1.328061 12.275452 3.633183 22 C 2.321367 6.534392 8.006391 7.792701 4.860382 23 C 7.429728 5.449900 5.579598 14.555770 4.346155 24 C 2.464433 6.720867 8.614631 5.408941 5.583086 25 C 6.411228 1.326983 1.359063 11.710368 4.165201 26 C 3.758670 7.885085 9.662634 4.843258 6.870414 27 C 2.843775 6.536432 8.612734 4.844146 5.649497 28 C 4.896219 8.738904 10.580963 3.518758 7.971243 29 C 4.232024 7.538894 9.627671 3.519051 6.941971 30 C 5.092828 8.590082 10.571185 2.595956 8.009484 31 C 6.490290 9.717820 11.701863 1.164489 9.328333 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966672 2.749196 4.169571 9.484505 2.168089 34 H 4.085261 3.319464 3.931728 11.151880 2.198917 35 H 2.834816 5.341042 7.231891 9.378909 2.853410 36 H 4.090487 5.570071 7.054906 11.121930 2.787612 37 H 3.281538 6.433131 8.042043 10.193358 3.518978 38 H 3.805091 1.944404 4.082465 9.747813 1.947731 39 H 5.318907 3.593496 5.007875 11.589137 2.725854 40 H 7.606415 6.136429 5.890852 15.110440 4.740165 41 H 7.619187 5.363087 5.929089 14.056077 4.728893 42 H 6.425826 3.239006 2.155218 12.888943 4.038630 43 H 3.364625 7.402675 8.758685 7.761536 5.882693 44 H 7.113717 2.106051 2.154512 11.860308 5.001750 45 H 4.121715 8.288629 9.906721 5.643005 7.159426 46 H 2.464380 5.815522 7.977252 5.660483 4.876026 47 H 5.861615 9.677662 11.439555 3.502090 8.946732 48 H 4.859187 7.682134 9.833195 3.502692 7.268395 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512417 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486895 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642254 6.243877 4.770225 2.452324 23 C 5.093870 5.107564 2.803684 5.201159 6.559782 24 C 4.962639 5.601498 7.088124 5.364984 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197883 6.732946 8.383791 6.648931 4.749554 27 C 5.245004 5.860690 7.107155 5.410861 4.137896 28 C 7.392022 7.861232 9.489612 7.728438 5.999387 29 C 6.610250 7.125582 8.378049 6.688212 5.526299 30 C 7.576646 8.040141 9.494504 7.752506 6.331613 31 C 8.953595 9.362280 10.795226 9.062172 7.744692 32 H 1.093029 2.828543 2.647603 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162505 35 H 2.176583 4.217781 3.561295 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776283 39 H 3.790898 3.890271 2.135157 3.683869 4.987550 40 H 5.161908 5.107971 3.433495 5.623900 6.488115 41 H 5.656269 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527923 7.248503 5.805891 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385555 6.903501 8.649500 6.957746 4.881147 46 H 4.593812 5.273515 6.268011 4.647710 3.731522 47 H 8.330712 8.757279 10.470529 8.704471 6.895202 48 H 7.070852 7.558904 8.626735 7.013517 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831797 4.349239 6.861150 4.598268 5.043219 22 C 6.704186 7.352443 1.374919 8.056454 8.617497 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955760 7.851855 1.474287 9.310645 9.222795 25 C 4.977847 4.408671 7.281854 5.662628 5.154035 26 C 9.169208 9.211061 2.517354 10.538343 10.579052 27 C 8.161390 7.638306 2.491395 9.467591 9.012792 28 C 10.367282 10.208169 3.789832 11.729521 11.589778 29 C 9.483901 8.808343 3.773553 10.773672 10.173381 30 C 10.516303 10.035223 4.287114 11.844345 11.413240 31 C 11.863625 11.254685 5.718565 13.177649 12.623590 32 H 2.750826 3.875434 4.322200 3.984551 4.844171 33 H 4.150742 4.513163 3.658228 5.485831 5.770679 34 H 2.899363 4.129816 4.834599 4.175188 5.123725 35 H 4.566085 3.870115 4.130722 5.587195 5.018635 36 H 3.364529 3.039547 5.372606 4.150368 3.879086 37 H 4.545205 4.663271 4.312776 5.510254 5.607773 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831612 7.138390 4.449291 5.403006 43 H 7.626121 8.394137 2.219608 8.966699 9.645445 44 H 5.868162 4.968287 7.983483 6.453225 5.624268 45 H 9.290642 9.600267 2.749768 10.661859 10.942299 46 H 7.405199 6.684961 2.681093 8.666555 8.047449 47 H 11.295352 11.235386 4.663590 12.666280 12.615810 48 H 9.823180 8.890519 4.640219 11.058974 10.223076 21 22 23 24 25 21 C 0.000000 22 C 6.943275 0.000000 23 C 5.129683 8.899951 0.000000 24 C 7.838010 2.544384 9.852489 0.000000 25 C 2.099180 7.726630 5.714473 7.954210 0.000000 26 C 8.876134 3.033920 11.155530 1.407321 9.063366 27 C 8.000282 3.787477 9.818077 1.406715 7.760689 28 C 9.906658 4.420349 12.263339 2.432154 9.877718 29 C 9.127184 4.971491 11.055099 2.432734 8.692445 30 C 10.027252 5.233430 12.225312 2.812986 9.714645 31 C 11.248489 6.641163 13.498369 4.244452 10.783599 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880087 6.150117 4.678311 3.884412 34 H 2.655032 4.679133 5.114107 6.091200 4.152810 35 H 6.455541 4.891354 5.748529 4.940848 6.582661 36 H 6.208013 5.794529 4.341527 6.430584 6.653008 37 H 7.054594 4.629048 5.957301 5.383812 7.647054 38 H 3.702295 5.725620 5.152571 5.655936 3.169702 39 H 4.720241 7.343987 3.376347 7.484867 4.334145 40 H 5.112842 8.550705 2.165300 10.020197 6.412492 41 H 5.821096 9.491520 2.147115 9.899185 5.615940 42 H 1.080713 7.014693 5.213795 8.231829 3.158037 43 H 7.690949 1.079840 9.873145 2.951873 8.542336 44 H 3.144050 8.542342 6.316775 8.513390 1.081193 45 H 9.029505 2.735684 11.396974 2.167909 9.443861 46 H 7.406675 4.055216 8.918757 2.150463 7.062935 47 H 10.753481 5.077856 13.250812 3.414150 10.784118 48 H 9.450900 5.912807 11.208748 3.414996 8.789732 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431467 32 H 6.831092 6.161128 8.101632 7.543377 8.420598 33 H 5.753396 4.995525 6.856375 6.231875 7.069847 34 H 7.117308 6.552332 8.335878 7.857625 8.670656 35 H 6.285421 4.731445 7.230509 5.922947 7.081694 36 H 7.730887 6.403211 8.795752 7.649551 8.767174 37 H 6.553100 5.577982 7.656451 6.836770 7.786994 38 H 6.978622 5.312418 7.832372 6.385466 7.580132 39 H 8.873597 7.092223 9.763115 8.169778 9.456224 40 H 11.188912 10.285983 12.429047 11.619605 12.634080 41 H 11.281001 9.559272 12.219608 10.642883 11.935719 42 H 9.202543 8.554608 10.313685 9.738077 10.564733 43 H 2.923184 4.331268 4.262512 5.333440 5.311709 44 H 9.619410 8.170116 10.320407 8.978512 10.031465 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148152 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149710 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387985 3.254228 0.000000 34 H 10.031700 2.624921 1.777967 0.000000 35 H 8.326679 3.063760 4.292386 4.775776 0.000000 36 H 10.050895 2.499894 4.736985 4.549433 1.775352 37 H 9.100972 2.477841 4.869307 4.902259 1.773629 38 H 8.746629 4.050811 2.622612 3.475646 3.514377 39 H 10.606819 4.337680 4.556466 4.591449 3.577253 40 H 13.994223 4.506889 6.160144 4.655520 6.453017 41 H 13.083701 5.824212 6.625323 6.122686 5.582493 42 H 11.832427 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159688 4.729043 5.469905 5.943497 44 H 11.001869 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864603 5.939510 7.127787 6.753337 46 H 4.603601 5.596119 4.529989 6.059581 3.866696 47 H 2.682143 8.978487 7.733281 9.167125 8.252048 48 H 2.681941 8.070454 6.730920 8.384434 6.132983 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204609 4.743213 2.432626 0.000000 40 H 4.947196 6.149318 6.084136 4.957008 0.000000 41 H 4.552931 6.318387 4.793207 2.499107 4.304669 42 H 6.468367 7.230108 4.530957 5.380167 4.748017 43 H 6.824801 5.582206 6.726561 8.406936 9.393012 44 H 7.344170 8.397198 3.696317 4.729462 7.238349 45 H 8.043058 6.771845 7.496810 9.374316 11.223511 46 H 5.570234 4.957032 4.419944 6.082472 9.537629 47 H 9.782643 8.574232 8.855728 10.817173 13.327624 48 H 7.892512 7.243456 6.476760 8.145923 11.963051 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.691001 0.000000 44 H 5.901106 4.174042 9.359510 0.000000 45 H 11.715512 9.233879 2.257733 10.081994 0.000000 46 H 8.546761 8.023595 4.805730 7.449056 4.302888 47 H 13.267672 11.113364 4.708619 11.232706 2.452932 48 H 10.588946 10.150329 6.355238 8.957920 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2514969252 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 757. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2371 1762. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000647 -0.000003305 -0.000002363 2 9 0.000000442 -0.000002852 -0.000000785 3 9 -0.000000101 0.000000813 -0.000000201 4 8 -0.000000267 0.000001524 0.000000637 5 7 -0.000000363 -0.000001210 0.000003355 6 7 0.000000157 -0.000000127 -0.000001464 7 7 -0.000000393 0.000000367 0.000003866 8 7 -0.000000438 -0.000001682 0.000005902 9 7 -0.000000377 0.000003466 -0.000000026 10 6 -0.000000024 -0.000000103 0.000000068 11 6 0.000000262 -0.000000480 -0.000001802 12 6 0.000000104 -0.000001705 0.000001435 13 6 -0.000000056 0.000000177 0.000000018 14 6 0.000000212 0.000001106 -0.000003108 15 6 0.000000330 -0.000001101 -0.000001818 16 6 0.000000227 -0.000001200 -0.000000465 17 6 -0.000000222 0.000001803 0.000000428 18 6 0.000000372 -0.000000985 -0.000001700 19 6 0.000000208 -0.000001053 -0.000000468 20 6 -0.000000283 0.000002060 0.000000281 21 6 -0.000000293 -0.000002188 0.000004270 22 6 0.000000578 -0.000002795 -0.000002071 23 6 -0.000000080 0.000000605 -0.000000108 24 6 0.000000185 -0.000000079 -0.000001298 25 6 -0.000000576 0.000000040 0.000005535 26 6 0.000000209 -0.000000935 -0.000001495 27 6 -0.000000127 0.000001669 -0.000000704 28 6 0.000000132 -0.000000014 -0.000001175 29 6 -0.000000253 0.000002591 -0.000000389 30 6 -0.000000068 0.000001796 -0.000000708 31 6 -0.000000475 0.000002632 -0.000000193 32 1 0.000000468 -0.000001600 -0.000002294 33 1 0.000000045 -0.000001604 0.000001546 34 1 0.000000243 -0.000002843 0.000000991 35 1 0.000000012 0.000002212 -0.000002674 36 1 0.000000178 0.000001507 -0.000003160 37 1 0.000000404 0.000000726 -0.000004445 38 1 -0.000000418 0.000001618 0.000001937 39 1 -0.000000447 0.000002915 0.000000692 40 1 0.000000362 -0.000002168 -0.000000841 41 1 -0.000000493 0.000003329 0.000000574 42 1 0.000000069 -0.000003550 0.000003710 43 1 0.000000747 -0.000003773 -0.000002278 44 1 -0.000000869 0.000001060 0.000006602 45 1 0.000000509 -0.000002281 -0.000001924 46 1 -0.000000221 0.000002331 -0.000000590 47 1 0.000000244 -0.000000678 -0.000001311 48 1 -0.000000505 0.000003962 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006602 RMS 0.000001803 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 0.000000034 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 67 DE= -5.68D-11 DEPred=-3.08D-11 R= 1.85D+00 Trust test= 1.85D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -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 --- 0.00046 0.00240 0.00311 0.00341 0.00528 Eigenvalues --- 0.00702 0.00964 0.01396 0.01418 0.01473 Eigenvalues --- 0.01745 0.01759 0.01910 0.02004 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02121 0.02131 Eigenvalues --- 0.02132 0.02146 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02276 0.02405 Eigenvalues --- 0.02445 0.02623 0.02931 0.03768 0.04612 Eigenvalues --- 0.04790 0.04920 0.05347 0.05506 0.05623 Eigenvalues --- 0.05635 0.05827 0.05852 0.06535 0.07168 Eigenvalues --- 0.07926 0.08248 0.08382 0.09402 0.12643 Eigenvalues --- 0.13868 0.15025 0.15656 0.15991 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16012 0.16030 Eigenvalues --- 0.16054 0.16083 0.16119 0.16386 0.17060 Eigenvalues --- 0.17807 0.18916 0.19591 0.20079 0.21986 Eigenvalues --- 0.22431 0.22758 0.23094 0.23988 0.24015 Eigenvalues --- 0.24136 0.24380 0.24862 0.24961 0.25006 Eigenvalues --- 0.25095 0.25601 0.25772 0.26197 0.26436 Eigenvalues --- 0.27833 0.28325 0.28889 0.29178 0.30689 Eigenvalues --- 0.31180 0.31827 0.32881 0.34326 0.34431 Eigenvalues --- 0.34544 0.34653 0.34727 0.34856 0.35161 Eigenvalues --- 0.35345 0.35434 0.35465 0.35539 0.35624 Eigenvalues --- 0.35663 0.35699 0.35744 0.35956 0.36135 Eigenvalues --- 0.36182 0.40738 0.41226 0.41453 0.41709 Eigenvalues --- 0.42112 0.42598 0.43979 0.44268 0.45187 Eigenvalues --- 0.45666 0.46271 0.46349 0.46929 0.47113 Eigenvalues --- 0.47197 0.48200 0.48767 0.49504 0.50797 Eigenvalues --- 0.51243 0.53099 0.53763 0.55171 0.59654 Eigenvalues --- 0.61924 0.63701 1.25678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.68428282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.62321 0.37679 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 -0.00000 0.00000 -0.00000 3.25771 R3 2.57296 0.00000 0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 -0.00000 0.00000 0.00000 2.54970 R5 2.67568 -0.00000 -0.00000 0.00000 -0.00000 2.67568 R6 1.84891 0.00000 -0.00000 0.00000 -0.00000 1.84891 R7 2.57537 0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 -0.00000 0.00000 2.75624 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 -0.00000 0.00000 -0.00000 0.00000 2.45666 R11 2.61750 0.00000 0.00000 -0.00000 0.00000 2.61750 R12 2.50763 -0.00000 -0.00000 0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97109 -0.00000 0.00000 -0.00000 0.00000 2.97109 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 -0.00000 0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 -0.00000 -0.00000 0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 -0.00000 0.00000 0.00000 2.63608 R31 2.04670 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-8.290708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779946 2.571984 2 9 0 -3.577649 -1.138819 1.743277 3 9 0 -7.049568 -1.127796 -1.420197 4 8 0 -0.882455 0.273925 -1.280063 5 7 0 -2.121938 2.064588 0.711945 6 7 0 1.551454 -1.020813 0.240453 7 7 0 -1.799100 2.770809 -0.408019 8 7 0 -3.447311 3.818485 0.734101 9 7 0 8.667671 0.998183 -1.656494 10 6 0 -1.573597 -0.217637 -0.146267 11 6 0 -0.893230 -1.575706 0.259519 12 6 0 -1.442875 0.809690 1.014334 13 6 0 -3.058479 -0.466943 -0.481466 14 6 0 -0.817690 -2.546799 -0.933187 15 6 0 0.479781 -1.401763 0.870063 16 6 0 -3.987514 -0.910660 0.465086 17 6 0 -3.547714 -0.259651 -1.777328 18 6 0 2.665923 -0.992445 1.062469 19 6 0 -5.327038 -1.140319 0.184432 20 6 0 -4.884688 -0.476025 -2.111362 21 6 0 -3.104838 2.705817 1.373185 22 6 0 2.426155 -1.373417 2.361612 23 6 0 -5.752073 -0.912955 -1.118860 24 6 0 3.960956 -0.571666 0.497352 25 6 0 -2.625166 3.807583 -0.348031 26 6 0 5.140715 -0.578173 1.264606 27 6 0 4.032406 -0.149778 -0.842705 28 6 0 6.350637 -0.176072 0.717139 29 6 0 5.237599 0.254292 -1.401640 30 6 0 6.408261 0.244505 -0.624011 31 6 0 7.654134 0.659972 -1.193471 32 1 0 -1.532852 -2.017388 1.027968 33 1 0 -0.384382 1.023908 1.174696 34 1 0 -1.873934 0.421701 1.936107 35 1 0 -0.168616 -2.145192 -1.712316 36 1 0 -1.810701 -2.718059 -1.355587 37 1 0 -0.414628 -3.508498 -0.604780 38 1 0 -1.072460 1.231322 -1.347530 39 1 0 -2.850937 0.073448 -2.536654 40 1 0 -6.007282 -1.482466 0.954555 41 1 0 -5.250657 -0.312053 -3.118260 42 1 0 -3.526629 2.336853 2.297251 43 1 0 3.115650 -1.435949 3.190310 44 1 0 -2.626690 4.576445 -1.108180 45 1 0 5.120306 -0.902674 2.299065 46 1 0 3.127614 -0.142482 -1.438064 47 1 0 7.252171 -0.186663 1.319600 48 1 0 5.278724 0.578094 -2.435861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466411 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665607 4.289581 6.325958 0.000000 5 N 5.154567 3.666682 6.246510 2.951422 0.000000 6 N 2.575306 5.346036 8.760524 3.148369 4.820354 7 N 6.013313 4.803801 6.617480 2.799130 1.362825 8 N 7.242684 5.060661 6.487138 4.816561 2.198468 9 N 9.384243 12.886935 15.862132 9.584944 11.097855 10 C 3.910838 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742105 2.980823 6.412160 2.421853 1.458539 13 C 5.065556 2.381268 4.152919 2.433459 2.951269 14 C 3.921280 4.094294 6.409918 2.842710 5.066795 15 C 1.766468 4.158651 7.874735 3.047402 4.336996 16 C 5.269989 1.361551 3.602446 3.753688 3.520428 17 C 6.310292 3.628842 3.625493 2.763255 3.692073 18 C 2.552571 6.282286 10.028595 4.436455 5.691391 19 C 6.573571 2.343152 2.354167 4.888676 4.563153 20 C 7.452722 4.123820 2.364153 4.155882 4.696655 21 C 6.043848 3.891239 6.169317 4.229990 1.347036 22 C 1.723907 6.040119 10.205475 5.188683 5.935186 23 C 7.538891 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661890 11.190081 5.228083 6.633060 25 C 7.157812 5.454143 6.714376 4.048761 2.101147 26 C 4.723135 8.749475 12.494528 6.593935 7.748273 27 C 4.999919 8.098052 11.140025 4.952440 6.722820 28 C 6.100979 10.027497 13.602921 7.517242 8.763852 29 C 6.319791 9.462550 12.364667 6.121293 7.868113 30 C 6.794779 10.355483 13.551025 7.320233 8.823932 31 C 8.222167 11.747897 14.813722 8.545752 10.058585 32 H 2.777856 2.337680 6.100740 3.316645 4.136354 33 H 3.336628 3.898413 7.469137 2.614649 2.077559 34 H 3.494418 2.318415 6.360260 3.368771 2.063773 35 H 4.399845 4.957360 6.961891 2.559010 5.235910 36 H 4.789114 3.901162 5.475293 3.133578 5.219700 37 H 3.803839 4.597114 7.096131 3.870606 5.975614 38 H 5.272891 4.631051 6.426238 0.978399 2.457066 39 H 6.527017 4.507273 4.507546 2.343957 3.879365 40 H 6.968254 2.577459 2.617556 5.860229 5.266532 41 H 8.408997 5.207403 2.604791 4.775304 5.487056 42 H 5.952655 3.519912 6.183390 4.903519 2.135528 43 H 2.455670 6.854374 11.166172 6.236405 6.769666 44 H 8.089806 6.457505 7.224789 4.645813 3.142778 45 H 4.452008 8.718892 12.727506 7.087149 7.985843 46 H 4.934353 7.488269 10.224783 4.034725 6.086994 47 H 6.797185 10.879849 14.592188 8.552341 9.659777 48 H 7.142859 9.942250 12.487130 6.276027 8.178517 6 7 8 9 10 6 N 0.000000 7 N 5.101287 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636445 10.688975 12.666564 0.000000 10 C 3.249706 3.008352 4.536093 10.423175 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593834 2.448668 3.626175 10.459063 1.555469 13 C 4.698875 3.474834 4.471430 11.875600 1.542526 14 C 3.052689 5.432856 7.086015 10.151953 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544615 4.370891 4.767495 12.972991 2.584768 17 C 5.536454 3.757173 4.790465 12.280569 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476036 19 C 6.879758 5.300403 5.331533 14.276347 3.879307 20 C 6.873992 4.792094 5.348414 13.639892 3.858975 21 C 6.070578 2.209495 1.328061 12.275461 3.633183 22 C 2.321367 6.534390 8.006388 7.792701 4.860380 23 C 7.429729 5.449900 5.579598 14.555772 4.346155 24 C 2.464433 6.720869 8.614634 5.408941 5.583087 25 C 6.411230 1.326983 1.359063 11.710379 4.165201 26 C 3.758671 7.885073 9.662620 4.843258 6.870410 27 C 2.843775 6.536455 8.612759 4.844146 5.649505 28 C 4.896220 8.738895 10.580953 3.518758 7.971240 29 C 4.232024 7.538917 9.627697 3.519051 6.941979 30 C 5.092828 8.590090 10.571193 2.595956 8.009487 31 C 6.490290 9.717828 11.701873 1.164489 9.328336 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966674 2.749196 4.169571 9.484512 2.168089 34 H 4.085263 3.319464 3.931727 11.151885 2.198917 35 H 2.834815 5.341042 7.231891 9.378907 2.853410 36 H 4.090486 5.570071 7.054906 11.121928 2.787612 37 H 3.281536 6.433131 8.042043 10.193353 3.518978 38 H 3.805093 1.944404 4.082465 9.747819 1.947731 39 H 5.318908 3.593495 5.007875 11.589139 2.725854 40 H 7.606416 6.136429 5.890852 15.110442 4.740165 41 H 7.619188 5.363086 5.929089 14.056079 4.728893 42 H 6.425828 3.239006 2.155218 12.888952 4.038630 43 H 3.364625 7.402672 8.758682 7.761536 5.882692 44 H 7.113719 2.106051 2.154513 11.860320 5.001750 45 H 4.121716 8.288604 9.906691 5.643005 7.159418 46 H 2.464379 5.815562 7.977293 5.660483 4.876041 47 H 5.861616 9.677645 11.439535 3.502090 8.946726 48 H 4.859187 7.682170 9.833234 3.502692 7.268407 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512417 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486895 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642252 6.243876 4.770226 2.452324 23 C 5.093871 5.107564 2.803684 5.201159 6.559783 24 C 4.962639 5.601500 7.088125 5.364983 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197883 6.732938 8.383788 6.648937 4.749554 27 C 5.245003 5.860706 7.107161 5.410852 4.137896 28 C 7.392022 7.861226 9.489611 7.728442 5.999387 29 C 6.610250 7.125597 8.378055 6.688204 5.526299 30 C 7.576646 8.040146 9.494506 7.752505 6.331613 31 C 8.953595 9.362285 10.795228 9.062169 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162506 35 H 2.176583 4.217782 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776282 39 H 3.790898 3.890271 2.135157 3.683869 4.987550 40 H 5.161908 5.107971 3.433495 5.623899 6.488115 41 H 5.656270 5.730258 3.432539 5.424005 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527921 7.248502 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385557 6.903482 8.649493 6.957758 4.881148 46 H 4.593812 5.273543 6.268022 4.647694 3.731522 47 H 8.330713 8.757267 10.470525 8.704479 6.895203 48 H 7.070852 7.558927 8.626744 7.013504 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831797 4.349238 6.861150 4.598268 5.043219 22 C 6.704185 7.352442 1.374919 8.056453 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851856 1.474287 9.310646 9.222796 25 C 4.977847 4.408670 7.281854 5.662628 5.154034 26 C 9.169206 9.211059 2.517354 10.538341 10.579050 27 C 8.161395 7.638312 2.491395 9.467596 9.012797 28 C 10.367280 10.208168 3.789832 11.729520 11.589776 29 C 9.483906 8.808348 3.773553 10.773677 10.173385 30 C 10.516305 10.035225 4.287114 11.844347 11.413242 31 C 11.863627 11.254687 5.718565 13.177651 12.623592 32 H 2.750827 3.875434 4.322200 3.984551 4.844171 33 H 4.150742 4.513162 3.658229 5.485831 5.770678 34 H 2.899364 4.129816 4.834600 4.175188 5.123725 35 H 4.566084 3.870115 4.130722 5.587194 5.018635 36 H 3.364529 3.039547 5.372606 4.150367 3.879086 37 H 4.545205 4.663271 4.312776 5.510254 5.607773 38 H 4.046134 2.921405 4.972800 5.106175 4.246358 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831612 7.138390 4.449292 5.403006 43 H 7.626121 8.394136 2.219608 8.966698 9.645444 44 H 5.868162 4.968286 7.983484 6.453225 5.624267 45 H 9.290636 9.600262 2.749768 10.661854 10.942294 46 H 7.405209 6.684970 2.681093 8.666563 8.047457 47 H 11.295348 11.235382 4.663590 12.666277 12.615807 48 H 9.823189 8.890528 4.640219 11.058981 10.223083 21 22 23 24 25 21 C 0.000000 22 C 6.943272 0.000000 23 C 5.129683 8.899950 0.000000 24 C 7.838012 2.544384 9.852489 0.000000 25 C 2.099180 7.726627 5.714472 7.954213 0.000000 26 C 8.876121 3.033920 11.155528 1.407321 9.063352 27 C 8.000304 3.787478 9.818081 1.406715 7.760714 28 C 9.906649 4.420349 12.263338 2.432154 9.877708 29 C 9.127207 4.971491 11.055103 2.432734 8.692471 30 C 10.027259 5.233430 12.225314 2.812986 9.714654 31 C 11.248497 6.641163 13.498371 4.244452 10.783609 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880084 6.150117 4.678314 3.884411 34 H 2.655032 4.679131 5.114107 6.091202 4.152810 35 H 6.455541 4.891356 5.748529 4.940848 6.582662 36 H 6.208013 5.794530 4.341527 6.430584 6.653008 37 H 7.054594 4.629050 5.957301 5.383811 7.647054 38 H 3.702295 5.725619 5.152571 5.655938 3.169702 39 H 4.720241 7.343986 3.376347 7.484868 4.334144 40 H 5.112842 8.550705 2.165300 10.020198 6.412492 41 H 5.821096 9.491519 2.147115 9.899185 5.615939 42 H 1.080713 7.014690 5.213795 8.231832 3.158037 43 H 7.690946 1.079840 9.873144 2.951873 8.542333 44 H 3.144050 8.542339 6.316774 8.513393 1.081193 45 H 9.029478 2.735683 11.396970 2.167909 9.443833 46 H 7.406713 4.055217 8.918764 2.150463 7.062978 47 H 10.753463 5.077855 13.250809 3.414150 10.784099 48 H 9.450934 5.912808 11.208755 3.414996 8.789773 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831093 6.161127 8.101633 7.543377 8.420598 33 H 5.753385 4.995545 6.856368 6.231893 7.069853 34 H 7.117299 6.552346 8.335873 7.857638 8.670660 35 H 6.285428 4.731436 7.230514 5.922938 7.081692 36 H 7.730892 6.403203 8.795756 7.649544 8.767173 37 H 6.553109 5.577968 7.656458 6.836757 7.786990 38 H 6.978615 5.312433 7.832367 6.385480 7.580137 39 H 8.873595 7.092228 9.763113 8.169784 9.456226 40 H 11.188910 10.285988 12.429046 11.619610 12.634081 41 H 11.280999 9.559276 12.219607 10.642887 11.935720 42 H 9.202531 8.554629 10.313676 9.738098 10.564740 43 H 2.923183 4.331269 4.262512 5.333441 5.311710 44 H 9.619396 8.170142 10.320397 8.978539 10.031474 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.387991 3.254228 0.000000 34 H 10.031705 2.624921 1.777966 0.000000 35 H 8.326677 3.063760 4.292387 4.775776 0.000000 36 H 10.050893 2.499894 4.736986 4.549433 1.775352 37 H 9.100968 2.477841 4.869307 4.902259 1.773629 38 H 8.746634 4.050811 2.622612 3.475647 3.514377 39 H 10.606821 4.337680 4.556466 4.591449 3.577253 40 H 13.994225 4.506890 6.160144 4.655520 6.453017 41 H 13.083702 5.824212 6.625322 6.122686 5.582492 42 H 11.832435 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159687 4.729040 5.469903 5.943498 44 H 11.001880 7.016997 4.781212 5.205404 7.182444 45 H 4.589112 6.864604 5.939488 7.127769 6.753349 46 H 4.603601 5.596117 4.530021 6.059605 3.866677 47 H 2.682143 8.978488 7.733267 9.167114 8.252056 48 H 2.681941 8.070453 6.730946 8.384454 6.132969 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204609 4.743214 2.432626 0.000000 40 H 4.947195 6.149318 6.084136 4.957008 0.000000 41 H 4.552931 6.318388 4.793206 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380167 4.748017 43 H 6.824802 5.582207 6.726559 8.406935 9.393011 44 H 7.344170 8.397198 3.696318 4.729461 7.238348 45 H 8.043069 6.771863 7.496796 9.374311 11.223506 46 H 5.570220 4.957005 4.419972 6.082483 9.537636 47 H 9.782650 8.574243 8.855719 10.817169 13.327621 48 H 7.892500 7.243435 6.476782 8.145932 11.963058 41 42 43 44 45 41 H 0.000000 42 H 6.270306 0.000000 43 H 10.538326 7.690998 0.000000 44 H 5.901105 4.174042 9.359507 0.000000 45 H 11.715508 9.233852 2.257730 10.081965 0.000000 46 H 8.546768 8.023629 4.805731 7.449101 4.302888 47 H 13.267669 11.113346 4.708618 11.232685 2.452932 48 H 10.588952 10.150361 6.355239 8.957964 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2513933883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= -0.000000 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2287 1889. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 561. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1637 723. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000680 -0.000003302 -0.000002342 2 9 0.000000449 -0.000002848 -0.000000788 3 9 -0.000000070 0.000000820 -0.000000190 4 8 -0.000000271 0.000001545 0.000000614 5 7 -0.000000160 -0.000001337 0.000003191 6 7 0.000000190 -0.000000102 -0.000001478 7 7 -0.000000490 0.000000234 0.000004107 8 7 -0.000000427 -0.000001458 0.000005672 9 7 -0.000000464 0.000003440 0.000000016 10 6 0.000000033 -0.000000045 0.000000120 11 6 0.000000260 -0.000000490 -0.000001809 12 6 0.000000022 -0.000001538 0.000001422 13 6 -0.000000013 0.000000169 0.000000011 14 6 0.000000213 0.000001082 -0.000003118 15 6 0.000000363 -0.000001090 -0.000001814 16 6 0.000000177 -0.000001236 -0.000000374 17 6 -0.000000300 0.000001811 0.000000329 18 6 0.000000290 -0.000001039 -0.000001627 19 6 0.000000179 -0.000001045 -0.000000512 20 6 -0.000000302 0.000002044 0.000000322 21 6 -0.000000164 -0.000002275 0.000004184 22 6 0.000000581 -0.000002782 -0.000002094 23 6 -0.000000048 0.000000616 -0.000000141 24 6 0.000000141 -0.000000094 -0.000001290 25 6 -0.000000697 0.000000082 0.000005651 26 6 0.000000307 -0.000000930 -0.000001482 27 6 -0.000000153 0.000001690 -0.000000752 28 6 0.000000123 -0.000000049 -0.000001110 29 6 -0.000000328 0.000002608 -0.000000433 30 6 -0.000000177 0.000001741 -0.000000595 31 6 -0.000000185 0.000002729 -0.000000336 32 1 0.000000452 -0.000001608 -0.000002283 33 1 0.000000032 -0.000001630 0.000001543 34 1 0.000000246 -0.000002862 0.000000995 35 1 0.000000021 0.000002222 -0.000002680 36 1 0.000000160 0.000001505 -0.000003167 37 1 0.000000405 0.000000721 -0.000004440 38 1 -0.000000412 0.000001604 0.000001933 39 1 -0.000000436 0.000002912 0.000000698 40 1 0.000000368 -0.000002166 -0.000000836 41 1 -0.000000481 0.000003325 0.000000590 42 1 0.000000010 -0.000003586 0.000003824 43 1 0.000000730 -0.000003770 -0.000002301 44 1 -0.000000867 0.000001048 0.000006610 45 1 0.000000502 -0.000002306 -0.000001928 46 1 -0.000000228 0.000002349 -0.000000580 47 1 0.000000241 -0.000000696 -0.000001332 48 1 -0.000000501 0.000003989 0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006610 RMS 0.000001803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000107 RMS 0.000000015 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 68 DE= 5.73D-11 DEPred=-8.29D-12 R=-6.91D+00 Trust test=-6.91D+00 RLast= 4.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -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 --- 0.00051 0.00237 0.00269 0.00332 0.00521 Eigenvalues --- 0.00700 0.00965 0.01394 0.01427 0.01476 Eigenvalues --- 0.01744 0.01777 0.01915 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02121 0.02131 Eigenvalues --- 0.02133 0.02146 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02276 0.02403 Eigenvalues --- 0.02446 0.02618 0.02935 0.03774 0.04550 Eigenvalues --- 0.04790 0.04906 0.05345 0.05504 0.05599 Eigenvalues --- 0.05623 0.05801 0.05872 0.06533 0.07158 Eigenvalues --- 0.07982 0.08253 0.08386 0.09402 0.12572 Eigenvalues --- 0.13927 0.14905 0.15552 0.15991 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16012 0.16030 Eigenvalues --- 0.16057 0.16082 0.16121 0.16381 0.17068 Eigenvalues --- 0.17821 0.18882 0.19510 0.20079 0.21983 Eigenvalues --- 0.22434 0.22758 0.22995 0.23942 0.23983 Eigenvalues --- 0.24163 0.24378 0.24862 0.24954 0.24995 Eigenvalues --- 0.25093 0.25602 0.25778 0.26181 0.26416 Eigenvalues --- 0.27835 0.28350 0.28861 0.29199 0.30583 Eigenvalues --- 0.31228 0.31893 0.33395 0.34333 0.34435 Eigenvalues --- 0.34546 0.34681 0.34724 0.34854 0.35170 Eigenvalues --- 0.35354 0.35436 0.35465 0.35540 0.35623 Eigenvalues --- 0.35666 0.35696 0.35775 0.35971 0.36153 Eigenvalues --- 0.36271 0.40776 0.41209 0.41409 0.41671 Eigenvalues --- 0.42123 0.42588 0.43965 0.44338 0.45261 Eigenvalues --- 0.45654 0.46259 0.46306 0.46979 0.47114 Eigenvalues --- 0.47210 0.48212 0.48739 0.49568 0.50573 Eigenvalues --- 0.51234 0.52981 0.53726 0.55208 0.59680 Eigenvalues --- 0.62291 0.63567 1.25615 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-2.50657333D-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: 0.73715 0.26285 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 -0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 -0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 0.00000 0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 0.00000 0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 -0.00000 -0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 0.00000 0.00000 0.00000 0.00000 2.50763 R13 2.50967 0.00000 0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 -0.00000 -0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 0.00000 -0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 0.00000 0.00000 0.00000 2.85854 R21 2.06553 0.00000 0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 0.00000 0.00000 2.06319 R23 2.05799 0.00000 0.00000 0.00000 0.00000 2.05799 R24 2.64288 0.00000 0.00000 0.00000 0.00000 2.64288 R25 2.64668 0.00000 0.00000 0.00000 0.00000 2.64668 R26 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 0.00000 0.00000 -0.00000 0.00000 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 -0.00000 0.00000 -0.00000 0.00000 2.62246 R30 2.63608 -0.00000 -0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59822 -0.00000 -0.00000 0.00000 -0.00000 2.59822 R33 2.78600 0.00000 -0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 -0.00000 -0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 -0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 0.00000 -0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65945 0.00000 -0.00000 0.00000 -0.00000 2.65945 R41 2.65831 0.00000 -0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 -0.00000 -0.00000 -0.00000 2.04316 R43 2.62211 0.00000 0.00000 0.00000 0.00000 2.62211 R44 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 0.00000 0.00000 0.00000 0.00000 2.62405 R46 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65589 0.00000 0.00000 0.00000 0.00000 2.65589 R50 2.04942 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0.00185 0.00000 0.00000 -0.00000 0.00000 0.00185 D80 -3.13960 0.00000 0.00000 -0.00000 -0.00000 -3.13960 D81 -0.00109 0.00000 0.00000 0.00000 0.00000 -0.00109 D82 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D83 3.13293 -0.00000 0.00000 0.00000 0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 0.00000 0.00000 -0.00731 D85 -0.00033 -0.00000 0.00000 -0.00000 0.00000 -0.00033 D86 -3.14021 0.00000 0.00000 0.00000 0.00000 -3.14021 D87 3.13991 -0.00000 -0.00000 0.00000 -0.00000 3.13991 D88 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D89 -3.09179 0.00000 0.00001 0.00000 0.00001 -3.09179 D90 0.05033 0.00000 0.00001 0.00000 0.00001 0.05034 D91 0.05121 0.00000 0.00001 0.00000 0.00001 0.05121 D92 -3.08985 0.00000 0.00001 -0.00000 0.00001 -3.08985 D93 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D94 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00011 0.00000 0.00000 0.00000 0.00000 0.00011 D96 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 3.14013 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 0.00000 0.00000 0.00000 -3.14134 D119 3.13964 -0.00000 -0.00000 -0.00000 -0.00000 3.13964 D120 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 -0.00000 0.00000 0.00065 D122 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 -0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 -0.00000 -0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-8.077255D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764128 -1.779945 2.571985 2 9 0 -3.577649 -1.138817 1.743278 3 9 0 -7.049568 -1.127797 -1.420196 4 8 0 -0.882455 0.273924 -1.280063 5 7 0 -2.121938 2.064588 0.711943 6 7 0 1.551454 -1.020813 0.240454 7 7 0 -1.799099 2.770809 -0.408021 8 7 0 -3.447311 3.818486 0.734098 9 7 0 8.667671 0.998185 -1.656494 10 6 0 -1.573597 -0.217637 -0.146267 11 6 0 -0.893230 -1.575706 0.259520 12 6 0 -1.442875 0.809690 1.014334 13 6 0 -3.058479 -0.466943 -0.481465 14 6 0 -0.817690 -2.546800 -0.933185 15 6 0 0.479781 -1.401762 0.870064 16 6 0 -3.987514 -0.910660 0.465086 17 6 0 -3.547714 -0.259652 -1.777328 18 6 0 2.665923 -0.992445 1.062469 19 6 0 -5.327038 -1.140319 0.184433 20 6 0 -4.884688 -0.476026 -2.111362 21 6 0 -3.104838 2.705818 1.373183 22 6 0 2.426155 -1.373417 2.361613 23 6 0 -5.752072 -0.912955 -1.118859 24 6 0 3.960956 -0.571666 0.497352 25 6 0 -2.625165 3.807582 -0.348034 26 6 0 5.140716 -0.578180 1.264605 27 6 0 4.032405 -0.149771 -0.842703 28 6 0 6.350638 -0.176078 0.717137 29 6 0 5.237597 0.254299 -1.401638 30 6 0 6.408261 0.244506 -0.624011 31 6 0 7.654133 0.659973 -1.193471 32 1 0 -1.532852 -2.017388 1.027969 33 1 0 -0.384382 1.023909 1.174695 34 1 0 -1.873934 0.421702 1.936106 35 1 0 -0.168616 -2.145193 -1.712314 36 1 0 -1.810701 -2.718060 -1.355585 37 1 0 -0.414628 -3.508499 -0.604778 38 1 0 -1.072460 1.231321 -1.347531 39 1 0 -2.850937 0.073446 -2.536654 40 1 0 -6.007282 -1.482466 0.954556 41 1 0 -5.250657 -0.312055 -3.118260 42 1 0 -3.526629 2.336854 2.297249 43 1 0 3.115650 -1.435948 3.190311 44 1 0 -2.626689 4.576444 -1.108184 45 1 0 5.120309 -0.902687 2.299061 46 1 0 3.127611 -0.142470 -1.438060 47 1 0 7.252174 -0.186674 1.319597 48 1 0 5.278721 0.578107 -2.435857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466411 0.000000 3 F 8.798673 4.697011 0.000000 4 O 4.665607 4.289581 6.325958 0.000000 5 N 5.154568 3.666682 6.246510 2.951422 0.000000 6 N 2.575306 5.346036 8.760524 3.148369 4.820354 7 N 6.013313 4.803801 6.617481 2.799130 1.362825 8 N 7.242685 5.060661 6.487138 4.816561 2.198468 9 N 9.384243 12.886934 15.862132 9.584944 11.097854 10 C 3.910838 2.904337 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742105 2.980822 6.412160 2.421853 1.458539 13 C 5.065556 2.381268 4.152919 2.433459 2.951269 14 C 3.921280 4.094294 6.409918 2.842710 5.066795 15 C 1.766468 4.158651 7.874735 3.047402 4.336996 16 C 5.269989 1.361551 3.602445 3.753688 3.520428 17 C 6.310293 3.628842 3.625493 2.763256 3.692073 18 C 2.552571 6.282286 10.028595 4.436455 5.691391 19 C 6.573571 2.343152 2.354167 4.888676 4.563153 20 C 7.452722 4.123820 2.364153 4.155882 4.696655 21 C 6.043848 3.891239 6.169316 4.229990 1.347036 22 C 1.723907 6.040119 10.205475 5.188683 5.935186 23 C 7.538891 3.601522 1.349242 5.014763 5.039393 24 C 3.997968 7.661890 11.190081 5.228083 6.633060 25 C 7.157813 5.454143 6.714376 4.048761 2.101147 26 C 4.723135 8.749476 12.494529 6.593936 7.748277 27 C 4.999919 8.098050 11.140024 4.952438 6.722815 28 C 6.100979 10.027498 13.602921 7.517242 8.763855 29 C 6.319791 9.462549 12.364666 6.121291 7.868108 30 C 6.794779 10.355483 13.551025 7.320232 8.823931 31 C 8.222167 11.747896 14.813722 8.545751 10.058584 32 H 2.777856 2.337680 6.100740 3.316646 4.136354 33 H 3.336629 3.898413 7.469137 2.614649 2.077559 34 H 3.494419 2.318415 6.360260 3.368771 2.063773 35 H 4.399845 4.957360 6.961891 2.559010 5.235910 36 H 4.789114 3.901162 5.475293 3.133578 5.219700 37 H 3.803839 4.597114 7.096130 3.870606 5.975614 38 H 5.272891 4.631051 6.426239 0.978399 2.457066 39 H 6.527017 4.507273 4.507546 2.343957 3.879365 40 H 6.968254 2.577459 2.617556 5.860229 5.266531 41 H 8.408997 5.207403 2.604791 4.775305 5.487056 42 H 5.952656 3.519912 6.183389 4.903519 2.135528 43 H 2.455670 6.854374 11.166172 6.236405 6.769667 44 H 8.089807 6.457505 7.224789 4.645813 3.142778 45 H 4.452008 8.718894 12.727507 7.087151 7.985850 46 H 4.934353 7.488266 10.224782 4.034721 6.086985 47 H 6.797185 10.879850 14.592189 8.552342 9.659782 48 H 7.142859 9.942247 12.487129 6.276024 8.178510 6 7 8 9 10 6 N 0.000000 7 N 5.101287 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636445 10.688973 12.666563 0.000000 10 C 3.249706 3.008352 4.536093 10.423175 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593833 2.448668 3.626175 10.459062 1.555469 13 C 4.698874 3.474834 4.471430 11.875600 1.542526 14 C 3.052689 5.432856 7.086015 10.151953 2.572087 15 C 1.300006 4.923124 6.533876 8.898583 2.579039 16 C 5.544615 4.370891 4.767495 12.972990 2.584768 17 C 5.536454 3.757173 4.790465 12.280569 2.561106 18 C 1.385119 6.021698 7.786175 6.883047 4.476036 19 C 6.879758 5.300403 5.331533 14.276347 3.879307 20 C 6.873992 4.792094 5.348414 13.639891 3.858975 21 C 6.070578 2.209495 1.328061 12.275460 3.633183 22 C 2.321367 6.534390 8.006389 7.792701 4.860381 23 C 7.429729 5.449900 5.579598 14.555772 4.346155 24 C 2.464433 6.720869 8.614633 5.408941 5.583087 25 C 6.411230 1.326983 1.359063 11.710377 4.165201 26 C 3.758671 7.885077 9.662625 4.843258 6.870411 27 C 2.843775 6.536450 8.612753 4.844146 5.649503 28 C 4.896219 8.738898 10.580956 3.518758 7.971241 29 C 4.232024 7.538912 9.627691 3.519051 6.941977 30 C 5.092828 8.590088 10.571192 2.595956 8.009486 31 C 6.490290 9.717827 11.701871 1.164489 9.328335 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966674 2.749196 4.169571 9.484511 2.168089 34 H 4.085263 3.319464 3.931727 11.151885 2.198917 35 H 2.834815 5.341042 7.231891 9.378907 2.853410 36 H 4.090486 5.570071 7.054906 11.121928 2.787612 37 H 3.281536 6.433131 8.042043 10.193354 3.518978 38 H 3.805092 1.944404 4.082465 9.747817 1.947731 39 H 5.318908 3.593495 5.007874 11.589139 2.725854 40 H 7.606416 6.136429 5.890852 15.110441 4.740165 41 H 7.619188 5.363087 5.929088 14.056078 4.728893 42 H 6.425828 3.239006 2.155218 12.888951 4.038630 43 H 3.364625 7.402673 8.758682 7.761536 5.882693 44 H 7.113719 2.106051 2.154512 11.860318 5.001750 45 H 4.121715 8.288611 9.906699 5.643005 7.159420 46 H 2.464379 5.815552 7.977283 5.660483 4.876037 47 H 5.861616 9.677650 11.439541 3.502090 8.946728 48 H 4.859187 7.682161 9.833225 3.502692 7.268404 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933929 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831436 4.512417 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486896 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854017 5.852998 20 C 4.770966 4.823808 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642253 6.243876 4.770226 2.452324 23 C 5.093871 5.107564 2.803684 5.201159 6.559783 24 C 4.962639 5.601500 7.088125 5.364983 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185607 26 C 6.197883 6.732940 8.383789 6.648935 4.749554 27 C 5.245003 5.860703 7.107159 5.410855 4.137896 28 C 7.392022 7.861228 9.489611 7.728441 5.999387 29 C 6.610250 7.125594 8.378054 6.688206 5.526299 30 C 7.576646 8.040145 9.494505 7.752505 6.331613 31 C 8.953595 9.362284 10.795228 9.062170 7.744692 32 H 1.093029 2.828543 2.647604 2.153569 2.110597 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162506 35 H 2.176583 4.217782 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718191 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776282 39 H 3.790898 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433495 5.623899 6.488115 41 H 5.656270 5.730258 3.432539 5.424006 7.066266 42 H 5.137631 2.884464 3.975135 6.451677 5.662635 43 H 4.967916 5.527922 7.248502 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351443 7.021579 45 H 6.385556 6.903487 8.649495 6.957755 4.881148 46 H 4.593812 5.273536 6.268019 4.647698 3.731522 47 H 8.330713 8.757271 10.470527 8.704477 6.895203 48 H 7.070852 7.558922 8.626742 7.013507 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680702 6.871006 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762591 1.394954 8.206804 2.430562 0.000000 21 C 3.831797 4.349238 6.861151 4.598268 5.043218 22 C 6.704185 7.352442 1.374919 8.056454 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851856 1.474287 9.310645 9.222796 25 C 4.977847 4.408671 7.281854 5.662628 5.154035 26 C 9.169206 9.211060 2.517354 10.538341 10.579051 27 C 8.161394 7.638311 2.491395 9.467595 9.012795 28 C 10.367281 10.208168 3.789832 11.729520 11.589777 29 C 9.483905 8.808347 3.773553 10.773676 10.173384 30 C 10.516305 10.035225 4.287114 11.844347 11.413241 31 C 11.863627 11.254686 5.718565 13.177650 12.623591 32 H 2.750827 3.875434 4.322200 3.984551 4.844171 33 H 4.150742 4.513162 3.658229 5.485831 5.770679 34 H 2.899363 4.129816 4.834600 4.175188 5.123725 35 H 4.566084 3.870115 4.130722 5.587194 5.018635 36 H 3.364529 3.039547 5.372606 4.150367 3.879086 37 H 4.545205 4.663271 4.312776 5.510254 5.607773 38 H 4.046134 2.921406 4.972800 5.106175 4.246359 39 H 3.357189 1.083065 6.672748 3.874096 2.149172 40 H 2.155460 3.874008 8.687707 1.082999 3.416575 41 H 3.846327 2.168147 8.978512 3.405824 1.083819 42 H 3.757071 4.831611 7.138391 4.449291 5.403005 43 H 7.626121 8.394137 2.219608 8.966699 9.645445 44 H 5.868163 4.968287 7.983484 6.453226 5.624268 45 H 9.290638 9.600263 2.749768 10.661856 10.942296 46 H 7.405206 6.684968 2.681093 8.666561 8.047455 47 H 11.295349 11.235383 4.663590 12.666278 12.615808 48 H 9.823187 8.890526 4.640219 11.058979 10.223081 21 22 23 24 25 21 C 0.000000 22 C 6.943273 0.000000 23 C 5.129683 8.899950 0.000000 24 C 7.838012 2.544384 9.852489 0.000000 25 C 2.099180 7.726628 5.714473 7.954212 0.000000 26 C 8.876125 3.033920 11.155528 1.407321 9.063356 27 C 8.000299 3.787477 9.818080 1.406715 7.760708 28 C 9.906652 4.420349 12.263338 2.432154 9.877711 29 C 9.127202 4.971491 11.055102 2.432734 8.692465 30 C 10.027258 5.233430 12.225314 2.812986 9.714652 31 C 11.248496 6.641163 13.498371 4.244452 10.783607 32 H 4.989889 4.226943 4.861117 5.705576 6.084144 33 H 3.204544 3.880085 6.150117 4.678313 3.884411 34 H 2.655032 4.679131 5.114107 6.091202 4.152810 35 H 6.455541 4.891355 5.748529 4.940848 6.582662 36 H 6.208013 5.794530 4.341527 6.430584 6.653008 37 H 7.054594 4.629050 5.957301 5.383811 7.647054 38 H 3.702295 5.725619 5.152571 5.655938 3.169702 39 H 4.720241 7.343986 3.376347 7.484868 4.334144 40 H 5.112842 8.550705 2.165300 10.020198 6.412493 41 H 5.821096 9.491519 2.147115 9.899185 5.615939 42 H 1.080713 7.014691 5.213794 8.231832 3.158037 43 H 7.690947 1.079840 9.873144 2.951873 8.542333 44 H 3.144050 8.542340 6.316775 8.513393 1.081193 45 H 9.029485 2.735683 11.396971 2.167909 9.443840 46 H 7.406704 4.055217 8.918762 2.150463 7.062967 47 H 10.753468 5.077855 13.250810 3.414150 10.784104 48 H 9.450926 5.912808 11.208753 3.414996 8.789763 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794863 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459371 2.459177 1.431466 32 H 6.831093 6.161127 8.101633 7.543377 8.420598 33 H 5.753388 4.995540 6.856371 6.231889 7.069852 34 H 7.117302 6.552343 8.335875 7.857635 8.670660 35 H 6.285426 4.731438 7.230513 5.922940 7.081693 36 H 7.730891 6.403205 8.795754 7.649545 8.767173 37 H 6.553107 5.577971 7.656456 6.836760 7.786991 38 H 6.978617 5.312429 7.832369 6.385477 7.580136 39 H 8.873595 7.092227 9.763114 8.169783 9.456226 40 H 11.188911 10.285987 12.429047 11.619609 12.634081 41 H 11.281000 9.559275 12.219607 10.642886 11.935720 42 H 9.202535 8.554624 10.313680 9.738093 10.564739 43 H 2.923184 4.331269 4.262512 5.333441 5.311709 44 H 9.619400 8.170136 10.320400 8.978533 10.031472 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161004 31 32 33 34 35 31 C 0.000000 32 H 9.823633 0.000000 33 H 8.387990 3.254228 0.000000 34 H 10.031704 2.624921 1.777967 0.000000 35 H 8.326677 3.063760 4.292387 4.775776 0.000000 36 H 10.050894 2.499894 4.736986 4.549433 1.775352 37 H 9.100969 2.477841 4.869308 4.902259 1.773629 38 H 8.746633 4.050811 2.622612 3.475646 3.514378 39 H 10.606821 4.337680 4.556466 4.591449 3.577254 40 H 13.994225 4.506890 6.160144 4.655520 6.453017 41 H 13.083702 5.824212 6.625322 6.122686 5.582493 42 H 11.832434 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159687 4.729041 5.469903 5.943498 44 H 11.001878 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864604 5.939494 7.127774 6.753346 46 H 4.603601 5.596118 4.530014 6.059599 3.866681 47 H 2.682143 8.978488 7.733272 9.167117 8.252054 48 H 2.681941 8.070453 6.730940 8.384450 6.132973 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017795 4.842553 0.000000 39 H 3.204609 4.743214 2.432626 0.000000 40 H 4.947195 6.149318 6.084136 4.957008 0.000000 41 H 4.552931 6.318388 4.793207 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380167 4.748017 43 H 6.824802 5.582207 6.726559 8.406936 9.393011 44 H 7.344170 8.397198 3.696318 4.729462 7.238349 45 H 8.043066 6.771858 7.496799 9.374312 11.223507 46 H 5.570223 4.957012 4.419965 6.082480 9.537634 47 H 9.782648 8.574240 8.855721 10.817170 13.327622 48 H 7.892503 7.243440 6.476777 8.145930 11.963057 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538326 7.690999 0.000000 44 H 5.901105 4.174042 9.359507 0.000000 45 H 11.715509 9.233860 2.257731 10.081973 0.000000 46 H 8.546766 8.023621 4.805731 7.449090 4.302888 47 H 13.267670 11.113352 4.708618 11.232691 2.452932 48 H 10.588950 10.150353 6.355238 8.957953 4.963597 46 47 48 46 H 0.000000 47 H 4.961718 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690368 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2513997755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2105. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2343 1805. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2105. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2867 1682. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000730 -0.000003294 -0.000002350 2 9 0.000000452 -0.000002851 -0.000000783 3 9 -0.000000045 0.000000822 -0.000000183 4 8 -0.000000276 0.000001550 0.000000618 5 7 -0.000000066 -0.000001322 0.000003063 6 7 0.000000189 -0.000000094 -0.000001542 7 7 -0.000000551 0.000000114 0.000004297 8 7 -0.000000474 -0.000001332 0.000005610 9 7 -0.000000405 0.000003459 -0.000000010 10 6 0.000000050 -0.000000007 0.000000137 11 6 0.000000252 -0.000000500 -0.000001828 12 6 -0.000000038 -0.000001424 0.000001428 13 6 0.000000022 0.000000162 0.000000011 14 6 0.000000213 0.000001076 -0.000003116 15 6 0.000000347 -0.000001099 -0.000001781 16 6 0.000000145 -0.000001255 -0.000000346 17 6 -0.000000337 0.000001812 0.000000284 18 6 0.000000239 -0.000001067 -0.000001532 19 6 0.000000163 -0.000001044 -0.000000542 20 6 -0.000000315 0.000002036 0.000000349 21 6 -0.000000061 -0.000002397 0.000004156 22 6 0.000000564 -0.000002787 -0.000002085 23 6 -0.000000041 0.000000623 -0.000000153 24 6 0.000000123 -0.000000100 -0.000001281 25 6 -0.000000700 0.000000088 0.000005648 26 6 0.000000436 -0.000000899 -0.000001470 27 6 -0.000000104 0.000001720 -0.000000853 28 6 0.000000150 0.000000024 -0.000001298 29 6 -0.000000149 0.000002607 -0.000000360 30 6 -0.000000124 0.000001747 -0.000000586 31 6 -0.000000489 0.000002630 -0.000000203 32 1 0.000000445 -0.000001609 -0.000002279 33 1 0.000000022 -0.000001648 0.000001539 34 1 0.000000255 -0.000002868 0.000000994 35 1 0.000000027 0.000002227 -0.000002688 36 1 0.000000152 0.000001506 -0.000003168 37 1 0.000000407 0.000000719 -0.000004439 38 1 -0.000000409 0.000001591 0.000001924 39 1 -0.000000433 0.000002914 0.000000701 40 1 0.000000373 -0.000002166 -0.000000835 41 1 -0.000000473 0.000003326 0.000000598 42 1 -0.000000017 -0.000003594 0.000003871 43 1 0.000000718 -0.000003771 -0.000002312 44 1 -0.000000871 0.000001065 0.000006600 45 1 0.000000484 -0.000002297 -0.000001902 46 1 -0.000000252 0.000002329 -0.000000588 47 1 0.000000187 -0.000000686 -0.000001337 48 1 -0.000000518 0.000003960 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006600 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000213 RMS 0.000000034 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 69 Trust test= 0.00D+00 RLast= 1.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 -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 --- 0.00044 0.00239 0.00298 0.00333 0.00531 Eigenvalues --- 0.00698 0.00965 0.01400 0.01421 0.01474 Eigenvalues --- 0.01745 0.01771 0.01912 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02106 0.02121 0.02131 Eigenvalues --- 0.02132 0.02146 0.02162 0.02167 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02276 0.02404 Eigenvalues --- 0.02445 0.02623 0.02935 0.03769 0.04604 Eigenvalues --- 0.04789 0.04913 0.05347 0.05506 0.05622 Eigenvalues --- 0.05625 0.05822 0.05865 0.06536 0.07163 Eigenvalues --- 0.07922 0.08263 0.08388 0.09403 0.12626 Eigenvalues --- 0.13918 0.14998 0.15659 0.15992 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16056 0.16083 0.16126 0.16381 0.17056 Eigenvalues --- 0.17818 0.18931 0.19573 0.20059 0.21988 Eigenvalues --- 0.22439 0.22772 0.23073 0.23983 0.24009 Eigenvalues --- 0.24167 0.24384 0.24864 0.24976 0.25012 Eigenvalues --- 0.25090 0.25610 0.25781 0.26188 0.26422 Eigenvalues --- 0.27885 0.28346 0.28858 0.29219 0.30649 Eigenvalues --- 0.31280 0.31859 0.32965 0.34346 0.34433 Eigenvalues --- 0.34545 0.34654 0.34727 0.34847 0.35174 Eigenvalues --- 0.35348 0.35436 0.35466 0.35539 0.35622 Eigenvalues --- 0.35661 0.35689 0.35749 0.35996 0.36129 Eigenvalues --- 0.36186 0.40776 0.41189 0.41441 0.41844 Eigenvalues --- 0.42160 0.42605 0.43963 0.44310 0.45227 Eigenvalues --- 0.45668 0.46274 0.46315 0.46976 0.47114 Eigenvalues --- 0.47203 0.48234 0.48694 0.49595 0.50644 Eigenvalues --- 0.51239 0.52972 0.53727 0.55236 0.59606 Eigenvalues --- 0.62042 0.63530 1.25680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-1.08662221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.34956 0.65044 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 -0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 -0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 0.00000 -0.00000 0.00000 0.00000 2.57296 R4 2.54970 -0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 0.00000 -0.00000 0.00000 -0.00000 2.67568 R6 1.84891 -0.00000 -0.00000 -0.00000 -0.00000 1.84891 R7 2.57537 -0.00000 -0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 -0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 -0.00000 -0.00000 0.00000 -0.00000 2.54553 R10 2.45666 0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 0.00000 -0.00000 0.00000 2.61750 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50967 0.00000 0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 0.00000 0.00000 -0.00000 0.00000 2.20057 R16 2.97109 0.00000 0.00000 0.00000 0.00000 2.97109 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 -0.00000 0.00000 0.00000 2.85854 R21 2.06553 0.00000 -0.00000 0.00000 0.00000 2.06553 R22 2.06319 -0.00000 -0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06112 0.00000 0.00000 0.00000 0.00000 2.06112 R27 2.06476 0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06593 0.00000 0.00000 0.00000 0.00000 2.06593 R29 2.62246 0.00000 -0.00000 0.00000 0.00000 2.62246 R30 2.63608 -0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59822 -0.00000 0.00000 -0.00000 -0.00000 2.59822 R33 2.78600 0.00000 0.00000 0.00000 0.00000 2.78600 R34 2.62592 -0.00000 0.00000 -0.00000 -0.00000 2.62592 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62415 -0.00000 0.00000 -0.00000 -0.00000 2.62415 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04225 0.00000 -0.00000 0.00000 0.00000 2.04225 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65945 0.00000 0.00000 0.00000 0.00000 2.65945 R41 2.65831 0.00000 0.00000 0.00000 0.00000 2.65831 R42 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04316 R43 2.62211 -0.00000 -0.00000 -0.00000 -0.00000 2.62210 R44 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R45 2.62405 -0.00000 -0.00000 0.00000 0.00000 2.62405 R46 2.04681 0.00000 0.00000 0.00000 0.00000 2.04681 R47 2.65833 -0.00000 -0.00000 -0.00000 -0.00000 2.65833 R48 2.04914 -0.00000 -0.00000 -0.00000 -0.00000 2.04914 R49 2.65589 -0.00000 -0.00000 0.00000 -0.00000 2.65589 R50 2.04942 -0.00000 -0.00000 0.00000 -0.00000 2.04942 R51 2.70508 -0.00000 -0.00000 0.00000 -0.00000 2.70508 A1 1.55793 0.00000 0.00000 -0.00000 0.00000 1.55793 A2 1.87564 0.00000 0.00000 0.00000 0.00000 1.87564 A3 2.10127 -0.00000 0.00000 0.00000 0.00000 2.10127 A4 1.90665 -0.00000 0.00000 -0.00000 -0.00000 1.90665 A5 2.27512 0.00000 -0.00000 0.00000 0.00000 2.27512 A6 1.96261 -0.00000 0.00000 -0.00000 -0.00000 1.96261 A7 1.79287 0.00000 0.00000 0.00000 0.00000 1.79287 A8 1.79306 -0.00000 -0.00000 -0.00000 -0.00000 1.79306 A9 1.87059 -0.00000 -0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93049 -0.00000 0.00000 -0.00000 -0.00000 1.93049 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 0.00000 0.00000 -0.00000 -0.00000 1.92814 A15 1.94555 0.00000 -0.00000 -0.00000 -0.00000 1.94555 A16 1.97973 -0.00000 -0.00000 -0.00000 -0.00000 1.97973 A17 1.85175 -0.00000 -0.00000 0.00000 0.00000 1.85175 A18 1.91836 0.00000 0.00000 -0.00000 -0.00000 1.91836 A19 1.89485 -0.00000 0.00000 0.00000 0.00000 1.89485 A20 1.86906 0.00000 0.00000 0.00000 0.00000 1.86906 A21 1.95458 0.00000 0.00000 -0.00000 -0.00000 1.95458 A22 1.88916 0.00000 -0.00000 0.00000 0.00000 1.88916 A23 1.87310 0.00000 -0.00000 0.00000 0.00000 1.87310 A24 1.89722 -0.00000 -0.00000 -0.00000 -0.00000 1.89722 A25 1.94226 -0.00000 0.00000 -0.00000 -0.00000 1.94226 A26 1.90639 -0.00000 -0.00000 -0.00000 -0.00000 1.90639 A27 2.14559 0.00000 0.00000 0.00000 0.00000 2.14559 A28 2.10994 -0.00000 -0.00000 -0.00000 -0.00000 2.10994 A29 2.02765 -0.00000 -0.00000 -0.00000 -0.00000 2.02765 A30 1.92866 -0.00000 0.00000 -0.00000 -0.00000 1.92866 A31 1.93231 -0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91789 -0.00000 0.00000 -0.00000 0.00000 1.91789 A33 1.89906 0.00000 -0.00000 0.00000 -0.00000 1.89906 A34 1.89556 0.00000 -0.00000 0.00000 -0.00000 1.89556 A35 1.88949 0.00000 -0.00000 0.00000 0.00000 1.88949 A36 1.97867 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1.92919 A55 2.14361 0.00000 0.00000 -0.00000 0.00000 2.14361 A56 2.21037 -0.00000 0.00000 -0.00000 -0.00000 2.21037 A57 1.92706 -0.00000 0.00000 -0.00000 -0.00000 1.92706 A58 2.10399 0.00000 -0.00000 0.00000 -0.00000 2.10399 A59 2.25213 -0.00000 0.00000 -0.00000 0.00000 2.25213 A60 2.06867 -0.00000 0.00000 -0.00000 -0.00000 2.06867 A61 2.08420 -0.00000 0.00000 -0.00000 -0.00000 2.08420 A62 2.13031 0.00000 -0.00000 0.00000 0.00000 2.13031 A63 2.12478 0.00000 -0.00000 0.00000 0.00000 2.12478 A64 2.08905 0.00000 0.00000 -0.00000 -0.00000 2.08905 A65 2.06936 -0.00000 -0.00000 -0.00000 -0.00000 2.06936 A66 2.00297 -0.00000 -0.00000 -0.00000 -0.00000 2.00297 A67 2.12315 0.00000 0.00000 -0.00000 0.00000 2.12315 A68 2.15705 0.00000 -0.00000 0.00000 0.00000 2.15705 A69 2.11126 -0.00000 -0.00000 -0.00000 -0.00000 2.11126 A70 2.10100 -0.00000 0.00000 -0.00000 -0.00000 2.10100 A71 2.07092 0.00000 -0.00000 0.00000 0.00000 2.07092 A72 2.11157 -0.00000 0.00000 -0.00000 -0.00000 2.11157 A73 2.07512 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.258723D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779945 2.571985 2 9 0 -3.577650 -1.138819 1.743277 3 9 0 -7.049567 -1.127797 -1.420199 4 8 0 -0.882454 0.273924 -1.280062 5 7 0 -2.121938 2.064588 0.711945 6 7 0 1.551454 -1.020813 0.240454 7 7 0 -1.799098 2.770809 -0.408019 8 7 0 -3.447311 3.818486 0.734100 9 7 0 8.667670 0.998184 -1.656495 10 6 0 -1.573597 -0.217637 -0.146266 11 6 0 -0.893230 -1.575706 0.259521 12 6 0 -1.442876 0.809690 1.014335 13 6 0 -3.058479 -0.466943 -0.481465 14 6 0 -0.817690 -2.546799 -0.933185 15 6 0 0.479781 -1.401763 0.870064 16 6 0 -3.987514 -0.910661 0.465085 17 6 0 -3.547713 -0.259651 -1.777328 18 6 0 2.665923 -0.992445 1.062469 19 6 0 -5.327038 -1.140319 0.184431 20 6 0 -4.884687 -0.476025 -2.111363 21 6 0 -3.104839 2.705818 1.373184 22 6 0 2.426155 -1.373417 2.361613 23 6 0 -5.752072 -0.912955 -1.118861 24 6 0 3.960956 -0.571666 0.497352 25 6 0 -2.625164 3.807583 -0.348032 26 6 0 5.140715 -0.578175 1.264605 27 6 0 4.032405 -0.149776 -0.842705 28 6 0 6.350637 -0.176074 0.717137 29 6 0 5.237598 0.254294 -1.401640 30 6 0 6.408260 0.244505 -0.624012 31 6 0 7.654133 0.659973 -1.193473 32 1 0 -1.532852 -2.017388 1.027969 33 1 0 -0.384383 1.023908 1.174698 34 1 0 -1.873935 0.421701 1.936107 35 1 0 -0.168616 -2.145192 -1.712314 36 1 0 -1.810701 -2.718060 -1.355585 37 1 0 -0.414628 -3.508499 -0.604778 38 1 0 -1.072459 1.231322 -1.347529 39 1 0 -2.850936 0.073448 -2.536654 40 1 0 -6.007283 -1.482467 0.954553 41 1 0 -5.250656 -0.312053 -3.118261 42 1 0 -3.526631 2.336853 2.297249 43 1 0 3.115651 -1.435948 3.190311 44 1 0 -2.626687 4.576445 -1.108181 45 1 0 5.120308 -0.902679 2.299063 46 1 0 3.127612 -0.142478 -1.438062 47 1 0 7.252172 -0.186666 1.319598 48 1 0 5.278722 0.578098 -2.435860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466412 0.000000 3 F 8.798675 4.697011 0.000000 4 O 4.665606 4.289581 6.325958 0.000000 5 N 5.154568 3.666683 6.246510 2.951421 0.000000 6 N 2.575306 5.346037 8.760524 3.148368 4.820354 7 N 6.013312 4.803802 6.617481 2.799130 1.362825 8 N 7.242685 5.060662 6.487139 4.816560 2.198468 9 N 9.384243 12.886935 15.862130 9.584943 11.097854 10 C 3.910838 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742105 2.980823 6.412160 2.421853 1.458539 13 C 5.065556 2.381268 4.152919 2.433459 2.951269 14 C 3.921280 4.094293 6.409918 2.842710 5.066795 15 C 1.766468 4.158652 7.874735 3.047401 4.336996 16 C 5.269990 1.361551 3.602445 3.753688 3.520429 17 C 6.310293 3.628842 3.625493 2.763256 3.692073 18 C 2.552571 6.282287 10.028595 4.436454 5.691391 19 C 6.573572 2.343152 2.354167 4.888676 4.563154 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043849 3.891241 6.169317 4.229990 1.347036 22 C 1.723907 6.040120 10.205476 5.188682 5.935186 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661891 11.190081 5.228082 6.633060 25 C 7.157812 5.454145 6.714377 4.048760 2.101147 26 C 4.723135 8.749476 12.494528 6.593935 7.748275 27 C 4.999919 8.098052 11.140024 4.952438 6.722818 28 C 6.100979 10.027498 13.602921 7.517241 8.763853 29 C 6.319791 9.462550 12.364665 6.121291 7.868111 30 C 6.794779 10.355484 13.551024 7.320231 8.823931 31 C 8.222167 11.747897 14.813720 8.545750 10.058584 32 H 2.777856 2.337680 6.100741 3.316646 4.136354 33 H 3.336628 3.898413 7.469137 2.614650 2.077559 34 H 3.494420 2.318415 6.360259 3.368771 2.063773 35 H 4.399845 4.957359 6.961890 2.559010 5.235910 36 H 4.789114 3.901161 5.475293 3.133579 5.219700 37 H 3.803839 4.597113 7.096130 3.870606 5.975614 38 H 5.272891 4.631051 6.426239 0.978399 2.457066 39 H 6.527017 4.507274 4.507546 2.343957 3.879365 40 H 6.968256 2.577459 2.617555 5.860229 5.266532 41 H 8.408998 5.207403 2.604791 4.775304 5.487055 42 H 5.952657 3.519913 6.183389 4.903519 2.135528 43 H 2.455670 6.854376 11.166173 6.236404 6.769667 44 H 8.089806 6.457507 7.224791 4.645813 3.142778 45 H 4.452008 8.718895 12.727507 7.087149 7.985846 46 H 4.934353 7.488268 10.224781 4.034722 6.086990 47 H 6.797185 10.879851 14.592188 8.552340 9.659779 48 H 7.142859 9.942249 12.487128 6.276024 8.178514 6 7 8 9 10 6 N 0.000000 7 N 5.101286 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636445 10.688972 12.666563 0.000000 10 C 3.249706 3.008351 4.536093 10.423174 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593834 2.448668 3.626175 10.459063 1.555469 13 C 4.698874 3.474834 4.471431 11.875599 1.542526 14 C 3.052689 5.432856 7.086015 10.151953 2.572087 15 C 1.300006 4.923123 6.533876 8.898583 2.579039 16 C 5.544616 4.370892 4.767496 12.972990 2.584768 17 C 5.536454 3.757173 4.790465 12.280567 2.561106 18 C 1.385119 6.021697 7.786175 6.883047 4.476036 19 C 6.879759 5.300404 5.331535 14.276346 3.879307 20 C 6.873991 4.792095 5.348414 13.639890 3.858975 21 C 6.070578 2.209494 1.328061 12.275461 3.633183 22 C 2.321367 6.534389 8.006389 7.792701 4.860381 23 C 7.429729 5.449901 5.579599 14.555771 4.346155 24 C 2.464433 6.720868 8.614633 5.408941 5.583087 25 C 6.411229 1.326983 1.359063 11.710376 4.165201 26 C 3.758671 7.885073 9.662622 4.843258 6.870410 27 C 2.843775 6.536452 8.612756 4.844146 5.649504 28 C 4.896219 8.738895 10.580954 3.518758 7.971241 29 C 4.232024 7.538914 9.627693 3.519051 6.941978 30 C 5.092828 8.590087 10.571191 2.595956 8.009486 31 C 6.490290 9.717826 11.701871 1.164489 9.328335 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966675 2.749195 4.169571 9.484512 2.168089 34 H 4.085264 3.319464 3.931728 11.151887 2.198917 35 H 2.834815 5.341042 7.231891 9.378906 2.853410 36 H 4.090486 5.570072 7.054906 11.121928 2.787612 37 H 3.281536 6.433131 8.042043 10.193353 3.518978 38 H 3.805092 1.944403 4.082465 9.747816 1.947731 39 H 5.318907 3.593495 5.007874 11.589137 2.725854 40 H 7.606416 6.136430 5.890854 15.110442 4.740165 41 H 7.619187 5.363087 5.929088 14.056076 4.728893 42 H 6.425829 3.239006 2.155218 12.888953 4.038630 43 H 3.364625 7.402671 8.758683 7.761537 5.882692 44 H 7.113718 2.106051 2.154512 11.860316 5.001750 45 H 4.121716 8.288606 9.906694 5.643005 7.159419 46 H 2.464379 5.815557 7.977289 5.660483 4.876039 47 H 5.861616 9.677645 11.439536 3.502090 8.946727 48 H 4.859187 7.682165 9.833229 3.502692 7.268405 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831435 4.512418 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486896 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854016 5.852999 20 C 4.770966 4.823807 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642253 6.243877 4.770226 2.452324 23 C 5.093871 5.107564 2.803684 5.201158 6.559783 24 C 4.962639 5.601501 7.088125 5.364983 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197883 6.732939 8.383789 6.648936 4.749554 27 C 5.245003 5.860706 7.107160 5.410853 4.137896 28 C 7.392022 7.861227 9.489610 7.728442 5.999387 29 C 6.610250 7.125596 8.378054 6.688205 5.526299 30 C 7.576646 8.040146 9.494505 7.752505 6.331613 31 C 8.953595 9.362285 10.795227 9.062169 7.744692 32 H 1.093029 2.828542 2.647604 2.153569 2.110598 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162507 35 H 2.176583 4.217782 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718190 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433495 5.623898 6.488116 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137632 2.884464 3.975135 6.451677 5.662636 43 H 4.967916 5.527922 7.248502 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385557 6.903485 8.649494 6.957757 4.881148 46 H 4.593811 5.273541 6.268020 4.647695 3.731522 47 H 8.330713 8.757269 10.470525 8.704478 6.895203 48 H 7.070852 7.558925 8.626742 7.013505 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680703 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762592 1.394954 8.206803 2.430562 0.000000 21 C 3.831798 4.349238 6.861151 4.598269 5.043218 22 C 6.704186 7.352442 1.374919 8.056455 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851855 1.474287 9.310646 9.222795 25 C 4.977849 4.408671 7.281853 5.662630 5.154035 26 C 9.169206 9.211058 2.517354 10.538341 10.579050 27 C 8.161395 7.638310 2.491395 9.467595 9.012795 28 C 10.367281 10.208167 3.789832 11.729520 11.589775 29 C 9.483906 8.808346 3.773553 10.773676 10.173383 30 C 10.516305 10.035224 4.287114 11.844347 11.413240 31 C 11.863627 11.254685 5.718565 13.177650 12.623590 32 H 2.750827 3.875435 4.322200 3.984552 4.844172 33 H 4.150742 4.513162 3.658229 5.485831 5.770679 34 H 2.899363 4.129815 4.834602 4.175188 5.123725 35 H 4.566083 3.870115 4.130722 5.587193 5.018634 36 H 3.364528 3.039548 5.372606 4.150366 3.879086 37 H 4.545204 4.663272 4.312776 5.510253 5.607773 38 H 4.046135 2.921406 4.972799 5.106175 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978511 3.405824 1.083819 42 H 3.757072 4.831611 7.138392 4.449292 5.403005 43 H 7.626122 8.394137 2.219608 8.966700 9.645445 44 H 5.868164 4.968287 7.983482 6.453227 5.624268 45 H 9.290638 9.600262 2.749768 10.661856 10.942295 46 H 7.405207 6.684968 2.681093 8.666561 8.047455 47 H 11.295349 11.235381 4.663590 12.666278 12.615807 48 H 9.823188 8.890525 4.640219 11.058979 10.223080 21 22 23 24 25 21 C 0.000000 22 C 6.943273 0.000000 23 C 5.129683 8.899951 0.000000 24 C 7.838013 2.544384 9.852489 0.000000 25 C 2.099180 7.726627 5.714474 7.954211 0.000000 26 C 8.876123 3.033920 11.155528 1.407321 9.063352 27 C 8.000302 3.787478 9.818080 1.406715 7.760710 28 C 9.906650 4.420349 12.263338 2.432154 9.877708 29 C 9.127205 4.971491 11.055102 2.432734 8.692466 30 C 10.027258 5.233430 12.225313 2.812986 9.714651 31 C 11.248497 6.641163 13.498370 4.244452 10.783606 32 H 4.989889 4.226943 4.861118 5.705576 6.084144 33 H 3.204544 3.880085 6.150117 4.678314 3.884411 34 H 2.655032 4.679133 5.114106 6.091203 4.152810 35 H 6.455541 4.891355 5.748528 4.940848 6.582661 36 H 6.208013 5.794530 4.341526 6.430584 6.653009 37 H 7.054594 4.629050 5.957301 5.383810 7.647054 38 H 3.702295 5.725618 5.152571 5.655936 3.169702 39 H 4.720240 7.343986 3.376347 7.484867 4.334144 40 H 5.112843 8.550707 2.165300 10.020198 6.412494 41 H 5.821095 9.491519 2.147115 9.899184 5.615939 42 H 1.080713 7.014692 5.213795 8.231833 3.158037 43 H 7.690947 1.079840 9.873145 2.951873 8.542332 44 H 3.144050 8.542338 6.316776 8.513391 1.081193 45 H 9.029482 2.735683 11.396971 2.167909 9.443834 46 H 7.406709 4.055217 8.918762 2.150463 7.062973 47 H 10.753465 5.077855 13.250809 3.414150 10.784099 48 H 9.450931 5.912808 11.208753 3.414996 8.789767 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831093 6.161127 8.101633 7.543377 8.420598 33 H 5.753387 4.995544 6.856370 6.231893 7.069853 34 H 7.117302 6.552346 8.335875 7.857639 8.670662 35 H 6.285427 4.731436 7.230513 5.922939 7.081692 36 H 7.730892 6.403204 8.795755 7.649544 8.767173 37 H 6.553108 5.577968 7.656457 6.836758 7.786990 38 H 6.978614 5.312430 7.832366 6.385478 7.580135 39 H 8.873594 7.092226 9.763112 8.169782 9.456224 40 H 11.188911 10.285987 12.429047 11.619609 12.634081 41 H 11.280999 9.559274 12.219606 10.642885 11.935718 42 H 9.202534 8.554628 10.313679 9.738097 10.564741 43 H 2.923184 4.331269 4.262512 5.333441 5.311710 44 H 9.619395 8.170138 10.320396 8.978534 10.031470 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.387992 3.254227 0.000000 34 H 10.031706 2.624921 1.777966 0.000000 35 H 8.326677 3.063760 4.292387 4.775776 0.000000 36 H 10.050893 2.499894 4.736986 4.549432 1.775352 37 H 9.100968 2.477842 4.869307 4.902259 1.773629 38 H 8.746632 4.050811 2.622612 3.475646 3.514378 39 H 10.606819 4.337681 4.556466 4.591449 3.577253 40 H 13.994225 4.506890 6.160144 4.655520 6.453016 41 H 13.083700 5.824213 6.625322 6.122685 5.582492 42 H 11.832436 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159688 4.729041 5.469905 5.943498 44 H 11.001876 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864604 5.939491 7.127773 6.753348 46 H 4.603601 5.596117 4.530020 6.059604 3.866678 47 H 2.682143 8.978488 7.733270 9.167117 8.252055 48 H 2.681941 8.070453 6.730945 8.384454 6.132970 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017796 4.842553 0.000000 39 H 3.204610 4.743214 2.432626 0.000000 40 H 4.947194 6.149317 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793207 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380166 4.748018 43 H 6.824802 5.582207 6.726558 8.406935 9.393013 44 H 7.344171 8.397198 3.696317 4.729461 7.238350 45 H 8.043068 6.771861 7.496796 9.374311 11.223508 46 H 5.570221 4.957007 4.419968 6.082480 9.537635 47 H 9.782649 8.574242 8.855718 10.817168 13.327622 48 H 7.892501 7.243436 6.476779 8.145929 11.963057 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538326 7.691001 0.000000 44 H 5.901105 4.174042 9.359506 0.000000 45 H 11.715508 9.233857 2.257731 10.081966 0.000000 46 H 8.546765 8.023627 4.805731 7.449095 4.302888 47 H 13.267668 11.113350 4.708618 11.232684 2.452932 48 H 10.588949 10.150358 6.355239 8.957957 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2513682825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 365 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 594. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 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 0.000000675 -0.000003308 -0.000002345 2 9 0.000000450 -0.000002848 -0.000000793 3 9 -0.000000081 0.000000815 -0.000000193 4 8 -0.000000276 0.000001530 0.000000623 5 7 -0.000000197 -0.000001260 0.000003182 6 7 0.000000194 -0.000000114 -0.000001475 7 7 -0.000000465 0.000000235 0.000004069 8 7 -0.000000427 -0.000001504 0.000005711 9 7 -0.000000488 0.000003433 0.000000027 10 6 0.000000016 -0.000000057 0.000000098 11 6 0.000000258 -0.000000491 -0.000001808 12 6 0.000000026 -0.000001561 0.000001430 13 6 -0.000000020 0.000000172 0.000000014 14 6 0.000000210 0.000001093 -0.000003109 15 6 0.000000349 -0.000001089 -0.000001811 16 6 0.000000193 -0.000001225 -0.000000402 17 6 -0.000000275 0.000001805 0.000000359 18 6 0.000000308 -0.000001023 -0.000001643 19 6 0.000000189 -0.000001047 -0.000000501 20 6 -0.000000295 0.000002048 0.000000313 21 6 -0.000000198 -0.000002293 0.000004249 22 6 0.000000585 -0.000002776 -0.000002105 23 6 -0.000000060 0.000000615 -0.000000129 24 6 0.000000158 -0.000000089 -0.000001285 25 6 -0.000000671 0.000000068 0.000005629 26 6 0.000000252 -0.000000941 -0.000001499 27 6 -0.000000153 0.000001682 -0.000000717 28 6 0.000000121 -0.000000067 -0.000001062 29 6 -0.000000378 0.000002610 -0.000000465 30 6 -0.000000214 0.000001731 -0.000000584 31 6 -0.000000092 0.000002759 -0.000000379 32 1 0.000000456 -0.000001603 -0.000002288 33 1 0.000000033 -0.000001624 0.000001544 34 1 0.000000248 -0.000002858 0.000000991 35 1 0.000000021 0.000002219 -0.000002681 36 1 0.000000164 0.000001507 -0.000003164 37 1 0.000000405 0.000000722 -0.000004441 38 1 -0.000000415 0.000001609 0.000001935 39 1 -0.000000439 0.000002910 0.000000697 40 1 0.000000367 -0.000002166 -0.000000836 41 1 -0.000000483 0.000003327 0.000000583 42 1 0.000000026 -0.000003572 0.000003794 43 1 0.000000732 -0.000003772 -0.000002292 44 1 -0.000000865 0.000001052 0.000006603 45 1 0.000000507 -0.000002300 -0.000001931 46 1 -0.000000218 0.000002347 -0.000000581 47 1 0.000000257 -0.000000690 -0.000001328 48 1 -0.000000490 0.000003989 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006603 RMS 0.000001802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000017 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 70 DE= -2.23D-11 DEPred=-1.26D-12 R= 1.77D+01 Trust test= 1.77D+01 RLast= 8.46D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -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 --- 0.00050 0.00238 0.00276 0.00329 0.00524 Eigenvalues --- 0.00698 0.00965 0.01397 0.01428 0.01477 Eigenvalues --- 0.01744 0.01775 0.01916 0.02003 0.02018 Eigenvalues --- 0.02081 0.02087 0.02107 0.02121 0.02131 Eigenvalues --- 0.02133 0.02146 0.02162 0.02168 0.02190 Eigenvalues --- 0.02201 0.02227 0.02236 0.02276 0.02402 Eigenvalues --- 0.02446 0.02621 0.02937 0.03773 0.04560 Eigenvalues --- 0.04787 0.04904 0.05345 0.05503 0.05601 Eigenvalues --- 0.05622 0.05803 0.05870 0.06536 0.07168 Eigenvalues --- 0.07960 0.08257 0.08392 0.09402 0.12567 Eigenvalues --- 0.13935 0.14903 0.15584 0.15992 0.16000 Eigenvalues --- 0.16002 0.16004 0.16007 0.16011 0.16029 Eigenvalues --- 0.16056 0.16082 0.16125 0.16386 0.17065 Eigenvalues --- 0.17807 0.18897 0.19502 0.20081 0.21982 Eigenvalues --- 0.22438 0.22754 0.22990 0.23947 0.23991 Eigenvalues --- 0.24179 0.24377 0.24865 0.24952 0.24995 Eigenvalues --- 0.25091 0.25607 0.25780 0.26183 0.26421 Eigenvalues --- 0.27896 0.28344 0.28869 0.29223 0.30590 Eigenvalues --- 0.31285 0.31922 0.33319 0.34324 0.34434 Eigenvalues --- 0.34545 0.34667 0.34726 0.34850 0.35169 Eigenvalues --- 0.35354 0.35437 0.35464 0.35539 0.35624 Eigenvalues --- 0.35666 0.35696 0.35769 0.35994 0.36148 Eigenvalues --- 0.36233 0.40786 0.41228 0.41417 0.41687 Eigenvalues --- 0.42132 0.42596 0.43998 0.44339 0.45298 Eigenvalues --- 0.45668 0.46253 0.46290 0.46997 0.47116 Eigenvalues --- 0.47205 0.48230 0.48701 0.49599 0.50508 Eigenvalues --- 0.51237 0.52949 0.53715 0.55228 0.59614 Eigenvalues --- 0.62248 0.63508 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.28915659D-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: 0.71360 0.28640 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 0.00000 -0.00000 0.00000 0.00000 3.33814 R2 3.25771 -0.00000 0.00000 -0.00000 -0.00000 3.25771 R3 2.57296 -0.00000 -0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 -0.00000 -0.00000 2.54970 R5 2.67568 -0.00000 0.00000 -0.00000 -0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 -0.00000 0.00000 -0.00000 -0.00000 2.57537 R8 2.75624 -0.00000 0.00000 -0.00000 -0.00000 2.75624 R9 2.54553 0.00000 0.00000 0.00000 0.00000 2.54553 R10 2.45666 0.00000 0.00000 0.00000 0.00000 2.45666 R11 2.61750 -0.00000 -0.00000 -0.00000 -0.00000 2.61750 R12 2.50763 0.00000 -0.00000 0.00000 0.00000 2.50763 R13 2.50967 -0.00000 -0.00000 0.00000 0.00000 2.50967 R14 2.56826 -0.00000 0.00000 -0.00000 -0.00000 2.56826 R15 2.20057 -0.00000 -0.00000 -0.00000 -0.00000 2.20057 R16 2.97109 -0.00000 -0.00000 0.00000 -0.00000 2.97109 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90998 -0.00000 -0.00000 0.00000 0.00000 2.90998 R20 2.85854 0.00000 -0.00000 0.00000 0.00000 2.85854 R21 2.06553 -0.00000 -0.00000 0.00000 0.00000 2.06553 R22 2.06319 0.00000 0.00000 -0.00000 -0.00000 2.06319 R23 2.05799 0.00000 -0.00000 0.00000 0.00000 2.05799 R24 2.64288 0.00000 -0.00000 0.00000 0.00000 2.64288 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06112 -0.00000 -0.00000 0.00000 0.00000 2.06112 R27 2.06476 -0.00000 -0.00000 0.00000 0.00000 2.06476 R28 2.06593 -0.00000 -0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 -0.00000 -0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 -0.00000 -0.00000 2.63608 R31 2.04670 0.00000 -0.00000 0.00000 0.00000 2.04670 R32 2.59822 -0.00000 0.00000 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-3.13960 D81 -0.00109 0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D83 3.13293 -0.00000 -0.00000 -0.00000 -0.00000 3.13293 D84 -0.00731 -0.00000 0.00000 -0.00000 -0.00000 -0.00731 D85 -0.00033 -0.00000 0.00000 -0.00000 -0.00000 -0.00033 D86 -3.14021 -0.00000 0.00000 -0.00000 0.00000 -3.14021 D87 3.13991 -0.00000 -0.00000 -0.00000 -0.00000 3.13991 D88 0.00003 0.00000 0.00000 -0.00000 0.00000 0.00003 D89 -3.09179 0.00000 0.00000 -0.00000 0.00000 -3.09179 D90 0.05033 0.00000 0.00000 -0.00000 0.00000 0.05033 D91 0.05121 0.00000 0.00000 -0.00000 0.00000 0.05121 D92 -3.08985 0.00000 0.00000 0.00000 0.00000 -3.08985 D93 -3.14134 -0.00000 -0.00000 -0.00000 -0.00000 -3.14134 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00011 -0.00000 -0.00000 -0.00000 -0.00000 0.00011 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00207 -0.00000 -0.00000 -0.00000 -0.00000 -0.00207 D99 -0.00193 0.00000 0.00000 0.00000 0.00000 -0.00193 D100 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13819 D101 -3.13918 -0.00000 0.00000 0.00000 0.00000 -3.13918 D102 0.00607 0.00000 0.00000 -0.00000 0.00000 0.00607 D103 0.00189 -0.00000 0.00000 0.00000 0.00000 0.00189 D104 -3.13605 0.00000 0.00000 -0.00000 0.00000 -3.13605 D105 3.13968 -0.00000 -0.00000 -0.00000 -0.00000 3.13968 D106 -0.00032 0.00000 -0.00000 -0.00000 -0.00000 -0.00032 D107 -0.00140 -0.00000 -0.00000 -0.00000 -0.00000 -0.00140 D108 -3.14140 0.00000 -0.00000 -0.00000 -0.00000 -3.14140 D109 -0.00112 0.00000 -0.00000 -0.00000 -0.00000 -0.00112 D110 -3.14092 0.00000 0.00000 -0.00000 -0.00000 -3.14092 D111 3.13688 0.00000 -0.00000 0.00000 -0.00000 3.13688 D112 -0.00293 -0.00000 -0.00000 0.00000 -0.00000 -0.00293 D113 0.00015 0.00000 0.00000 -0.00000 0.00000 0.00015 D114 -3.14067 0.00000 0.00000 -0.00000 0.00000 -3.14067 D115 3.14013 -0.00000 0.00000 0.00000 0.00000 3.14013 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00017 -0.00000 -0.00000 -0.00000 -0.00000 -0.00017 D118 -3.14134 -0.00000 0.00000 -0.00000 0.00000 -3.14134 D119 3.13964 -0.00000 -0.00000 0.00000 -0.00000 3.13964 D120 -0.00153 -0.00000 -0.00000 0.00000 -0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 0.00000 0.00000 0.00065 D122 -3.14137 -0.00000 -0.00000 0.00000 0.00000 -3.14137 D123 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 -0.00000 -0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.800791D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7665 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7239 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3616 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3492 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4159 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3628 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4585 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3851 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3281 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3591 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1645 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5555 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5399 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5127 -DE/DX = 0.0 ! ! R21 R(11,32) 1.093 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3986 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4006 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.395 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4743 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3896 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3886 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4073 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4067 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0844 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4067 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4054 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4315 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2627 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4661 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3938 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2432 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3546 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.449 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7241 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.735 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1767 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0966 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6089 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9715 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4539 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4742 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4719 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4302 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0972 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9139 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.5669 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.0891 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.989 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2411 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3208 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7027 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.283 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2278 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9333 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8905 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1758 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.504 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7134 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8867 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8082 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6078 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2595 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3693 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6878 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.9067 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2466 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9165 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8369 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2351 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7635 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5047 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0213 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.474 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2483 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9813 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7704 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4456 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5087 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0457 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5343 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8196 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6451 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4125 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.55 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0374 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5261 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.416 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0578 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7407 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6939 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5654 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7616 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6478 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5901 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9663 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3784 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6549 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9843 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8955 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1202 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9022 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1934 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9044 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8811 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2419 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.877 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7006 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1123 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.187 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9915 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9829 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3843 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3213 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.192 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7196 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3808 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3464 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.3661 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9208 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.127 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5858 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.2288 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.996 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.2344 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.951 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1758 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1468 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8015 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0689 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2764 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4632 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.2728 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3165 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6122 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3662 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8839 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3442 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9826 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4527 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8028 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.1405 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.5653 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.151 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6091 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9033 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3804 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8532 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.441 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1573 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7451 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.7989 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1306 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.9755 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.4806 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8512 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.049 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.593 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.0753 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.763 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.4882 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3688 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.38 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8654 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.3858 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6555 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9686 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5066 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9968 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3792 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8412 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8298 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5461 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9919 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.371 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9672 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0866 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.5752 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3324 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3293 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0879 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9694 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6719 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2708 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9893 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4373 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3277 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8382 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1701 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1058 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8859 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0624 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9851 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5036 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.419 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0186 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.9205 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9038 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0019 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.1465 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.8839 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.9341 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.0354 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9853 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0982 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0063 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9102 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9656 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1186 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1105 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8053 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8618 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.3479 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1081 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.6822 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8902 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0184 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0803 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9889 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0639 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9614 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7299 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1676 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0087 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.947 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9162 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0098 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9857 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.888 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0878 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0372 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.987 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9931 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0311 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764129 -1.779945 2.571985 2 9 0 -3.577650 -1.138819 1.743277 3 9 0 -7.049567 -1.127797 -1.420199 4 8 0 -0.882454 0.273924 -1.280062 5 7 0 -2.121938 2.064588 0.711945 6 7 0 1.551454 -1.020813 0.240454 7 7 0 -1.799098 2.770809 -0.408019 8 7 0 -3.447311 3.818486 0.734100 9 7 0 8.667670 0.998184 -1.656495 10 6 0 -1.573597 -0.217637 -0.146266 11 6 0 -0.893230 -1.575706 0.259521 12 6 0 -1.442876 0.809690 1.014335 13 6 0 -3.058479 -0.466943 -0.481465 14 6 0 -0.817690 -2.546799 -0.933185 15 6 0 0.479781 -1.401763 0.870064 16 6 0 -3.987514 -0.910661 0.465085 17 6 0 -3.547713 -0.259651 -1.777328 18 6 0 2.665923 -0.992445 1.062469 19 6 0 -5.327038 -1.140319 0.184431 20 6 0 -4.884687 -0.476025 -2.111363 21 6 0 -3.104839 2.705818 1.373184 22 6 0 2.426155 -1.373417 2.361613 23 6 0 -5.752072 -0.912955 -1.118861 24 6 0 3.960956 -0.571666 0.497352 25 6 0 -2.625164 3.807583 -0.348032 26 6 0 5.140715 -0.578175 1.264605 27 6 0 4.032405 -0.149776 -0.842705 28 6 0 6.350637 -0.176074 0.717137 29 6 0 5.237598 0.254294 -1.401640 30 6 0 6.408260 0.244505 -0.624012 31 6 0 7.654133 0.659973 -1.193473 32 1 0 -1.532852 -2.017388 1.027969 33 1 0 -0.384383 1.023908 1.174698 34 1 0 -1.873935 0.421701 1.936107 35 1 0 -0.168616 -2.145192 -1.712314 36 1 0 -1.810701 -2.718060 -1.355585 37 1 0 -0.414628 -3.508499 -0.604778 38 1 0 -1.072459 1.231322 -1.347529 39 1 0 -2.850936 0.073448 -2.536654 40 1 0 -6.007283 -1.482467 0.954553 41 1 0 -5.250656 -0.312053 -3.118261 42 1 0 -3.526631 2.336853 2.297249 43 1 0 3.115651 -1.435948 3.190311 44 1 0 -2.626687 4.576445 -1.108181 45 1 0 5.120308 -0.902679 2.299063 46 1 0 3.127612 -0.142478 -1.438062 47 1 0 7.252172 -0.186666 1.319598 48 1 0 5.278722 0.578098 -2.435860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466412 0.000000 3 F 8.798675 4.697011 0.000000 4 O 4.665606 4.289581 6.325958 0.000000 5 N 5.154568 3.666683 6.246510 2.951421 0.000000 6 N 2.575306 5.346037 8.760524 3.148368 4.820354 7 N 6.013312 4.803802 6.617481 2.799130 1.362825 8 N 7.242685 5.060662 6.487139 4.816560 2.198468 9 N 9.384243 12.886935 15.862130 9.584943 11.097854 10 C 3.910838 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742105 2.980823 6.412160 2.421853 1.458539 13 C 5.065556 2.381268 4.152919 2.433459 2.951269 14 C 3.921280 4.094293 6.409918 2.842710 5.066795 15 C 1.766468 4.158652 7.874735 3.047401 4.336996 16 C 5.269990 1.361551 3.602445 3.753688 3.520429 17 C 6.310293 3.628842 3.625493 2.763256 3.692073 18 C 2.552571 6.282287 10.028595 4.436454 5.691391 19 C 6.573572 2.343152 2.354167 4.888676 4.563154 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043849 3.891241 6.169317 4.229990 1.347036 22 C 1.723907 6.040120 10.205476 5.188682 5.935186 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661891 11.190081 5.228082 6.633060 25 C 7.157812 5.454145 6.714377 4.048760 2.101147 26 C 4.723135 8.749476 12.494528 6.593935 7.748275 27 C 4.999919 8.098052 11.140024 4.952438 6.722818 28 C 6.100979 10.027498 13.602921 7.517241 8.763853 29 C 6.319791 9.462550 12.364665 6.121291 7.868111 30 C 6.794779 10.355484 13.551024 7.320231 8.823931 31 C 8.222167 11.747897 14.813720 8.545750 10.058584 32 H 2.777856 2.337680 6.100741 3.316646 4.136354 33 H 3.336628 3.898413 7.469137 2.614650 2.077559 34 H 3.494420 2.318415 6.360259 3.368771 2.063773 35 H 4.399845 4.957359 6.961890 2.559010 5.235910 36 H 4.789114 3.901161 5.475293 3.133579 5.219700 37 H 3.803839 4.597113 7.096130 3.870606 5.975614 38 H 5.272891 4.631051 6.426239 0.978399 2.457066 39 H 6.527017 4.507274 4.507546 2.343957 3.879365 40 H 6.968256 2.577459 2.617555 5.860229 5.266532 41 H 8.408998 5.207403 2.604791 4.775304 5.487055 42 H 5.952657 3.519913 6.183389 4.903519 2.135528 43 H 2.455670 6.854376 11.166173 6.236404 6.769667 44 H 8.089806 6.457507 7.224791 4.645813 3.142778 45 H 4.452008 8.718895 12.727507 7.087149 7.985846 46 H 4.934353 7.488268 10.224781 4.034722 6.086990 47 H 6.797185 10.879851 14.592188 8.552340 9.659779 48 H 7.142859 9.942249 12.487128 6.276024 8.178514 6 7 8 9 10 6 N 0.000000 7 N 5.101286 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636445 10.688972 12.666563 0.000000 10 C 3.249706 3.008351 4.536093 10.423174 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593834 2.448668 3.626175 10.459063 1.555469 13 C 4.698874 3.474834 4.471431 11.875599 1.542526 14 C 3.052689 5.432856 7.086015 10.151953 2.572087 15 C 1.300006 4.923123 6.533876 8.898583 2.579039 16 C 5.544616 4.370892 4.767496 12.972990 2.584768 17 C 5.536454 3.757173 4.790465 12.280567 2.561106 18 C 1.385119 6.021697 7.786175 6.883047 4.476036 19 C 6.879759 5.300404 5.331535 14.276346 3.879307 20 C 6.873991 4.792095 5.348414 13.639890 3.858975 21 C 6.070578 2.209494 1.328061 12.275461 3.633183 22 C 2.321367 6.534389 8.006389 7.792701 4.860381 23 C 7.429729 5.449901 5.579599 14.555771 4.346155 24 C 2.464433 6.720868 8.614633 5.408941 5.583087 25 C 6.411229 1.326983 1.359063 11.710376 4.165201 26 C 3.758671 7.885073 9.662622 4.843258 6.870410 27 C 2.843775 6.536452 8.612756 4.844146 5.649504 28 C 4.896219 8.738895 10.580954 3.518758 7.971241 29 C 4.232024 7.538914 9.627693 3.519051 6.941978 30 C 5.092828 8.590087 10.571191 2.595956 8.009486 31 C 6.490290 9.717826 11.701871 1.164489 9.328335 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966675 2.749195 4.169571 9.484512 2.168089 34 H 4.085264 3.319464 3.931728 11.151887 2.198917 35 H 2.834815 5.341042 7.231891 9.378906 2.853410 36 H 4.090486 5.570072 7.054906 11.121928 2.787612 37 H 3.281536 6.433131 8.042043 10.193353 3.518978 38 H 3.805092 1.944403 4.082465 9.747816 1.947731 39 H 5.318907 3.593495 5.007874 11.589137 2.725854 40 H 7.606416 6.136430 5.890854 15.110442 4.740165 41 H 7.619187 5.363087 5.929088 14.056076 4.728893 42 H 6.425829 3.239006 2.155218 12.888953 4.038630 43 H 3.364625 7.402671 8.758683 7.761537 5.882692 44 H 7.113718 2.106051 2.154512 11.860316 5.001750 45 H 4.121716 8.288606 9.906694 5.643005 7.159419 46 H 2.464379 5.815557 7.977289 5.660483 4.876039 47 H 5.861616 9.677645 11.439536 3.502090 8.946727 48 H 4.859187 7.682165 9.833229 3.502692 7.268405 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831435 4.512418 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486896 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854016 5.852999 20 C 4.770966 4.823807 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642253 6.243877 4.770226 2.452324 23 C 5.093871 5.107564 2.803684 5.201158 6.559783 24 C 4.962639 5.601501 7.088125 5.364983 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197883 6.732939 8.383789 6.648936 4.749554 27 C 5.245003 5.860706 7.107160 5.410853 4.137896 28 C 7.392022 7.861227 9.489610 7.728442 5.999387 29 C 6.610250 7.125596 8.378054 6.688205 5.526299 30 C 7.576646 8.040146 9.494505 7.752505 6.331613 31 C 8.953595 9.362285 10.795227 9.062169 7.744692 32 H 1.093029 2.828542 2.647604 2.153569 2.110598 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162507 35 H 2.176583 4.217782 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718190 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433495 5.623898 6.488116 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137632 2.884464 3.975135 6.451677 5.662636 43 H 4.967916 5.527922 7.248502 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385557 6.903485 8.649494 6.957757 4.881148 46 H 4.593811 5.273541 6.268020 4.647695 3.731522 47 H 8.330713 8.757269 10.470525 8.704478 6.895203 48 H 7.070852 7.558925 8.626742 7.013505 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680703 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762592 1.394954 8.206803 2.430562 0.000000 21 C 3.831798 4.349238 6.861151 4.598269 5.043218 22 C 6.704186 7.352442 1.374919 8.056455 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851855 1.474287 9.310646 9.222795 25 C 4.977849 4.408671 7.281853 5.662630 5.154035 26 C 9.169206 9.211058 2.517354 10.538341 10.579050 27 C 8.161395 7.638310 2.491395 9.467595 9.012795 28 C 10.367281 10.208167 3.789832 11.729520 11.589775 29 C 9.483906 8.808346 3.773553 10.773676 10.173383 30 C 10.516305 10.035224 4.287114 11.844347 11.413240 31 C 11.863627 11.254685 5.718565 13.177650 12.623590 32 H 2.750827 3.875435 4.322200 3.984552 4.844172 33 H 4.150742 4.513162 3.658229 5.485831 5.770679 34 H 2.899363 4.129815 4.834602 4.175188 5.123725 35 H 4.566083 3.870115 4.130722 5.587193 5.018634 36 H 3.364528 3.039548 5.372606 4.150366 3.879086 37 H 4.545204 4.663272 4.312776 5.510253 5.607773 38 H 4.046135 2.921406 4.972799 5.106175 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978511 3.405824 1.083819 42 H 3.757072 4.831611 7.138392 4.449292 5.403005 43 H 7.626122 8.394137 2.219608 8.966700 9.645445 44 H 5.868164 4.968287 7.983482 6.453227 5.624268 45 H 9.290638 9.600262 2.749768 10.661856 10.942295 46 H 7.405207 6.684968 2.681093 8.666561 8.047455 47 H 11.295349 11.235381 4.663590 12.666278 12.615807 48 H 9.823188 8.890525 4.640219 11.058979 10.223080 21 22 23 24 25 21 C 0.000000 22 C 6.943273 0.000000 23 C 5.129683 8.899951 0.000000 24 C 7.838013 2.544384 9.852489 0.000000 25 C 2.099180 7.726627 5.714474 7.954211 0.000000 26 C 8.876123 3.033920 11.155528 1.407321 9.063352 27 C 8.000302 3.787478 9.818080 1.406715 7.760710 28 C 9.906650 4.420349 12.263338 2.432154 9.877708 29 C 9.127205 4.971491 11.055102 2.432734 8.692466 30 C 10.027258 5.233430 12.225313 2.812986 9.714651 31 C 11.248497 6.641163 13.498370 4.244452 10.783606 32 H 4.989889 4.226943 4.861118 5.705576 6.084144 33 H 3.204544 3.880085 6.150117 4.678314 3.884411 34 H 2.655032 4.679133 5.114106 6.091203 4.152810 35 H 6.455541 4.891355 5.748528 4.940848 6.582661 36 H 6.208013 5.794530 4.341526 6.430584 6.653009 37 H 7.054594 4.629050 5.957301 5.383810 7.647054 38 H 3.702295 5.725618 5.152571 5.655936 3.169702 39 H 4.720240 7.343986 3.376347 7.484867 4.334144 40 H 5.112843 8.550707 2.165300 10.020198 6.412494 41 H 5.821095 9.491519 2.147115 9.899184 5.615939 42 H 1.080713 7.014692 5.213795 8.231833 3.158037 43 H 7.690947 1.079840 9.873145 2.951873 8.542332 44 H 3.144050 8.542338 6.316776 8.513391 1.081193 45 H 9.029482 2.735683 11.396971 2.167909 9.443834 46 H 7.406709 4.055217 8.918762 2.150463 7.062973 47 H 10.753465 5.077855 13.250809 3.414150 10.784099 48 H 9.450931 5.912808 11.208753 3.414996 8.789767 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831093 6.161127 8.101633 7.543377 8.420598 33 H 5.753387 4.995544 6.856370 6.231893 7.069853 34 H 7.117302 6.552346 8.335875 7.857639 8.670662 35 H 6.285427 4.731436 7.230513 5.922939 7.081692 36 H 7.730892 6.403204 8.795755 7.649544 8.767173 37 H 6.553108 5.577968 7.656457 6.836758 7.786990 38 H 6.978614 5.312430 7.832366 6.385478 7.580135 39 H 8.873594 7.092226 9.763112 8.169782 9.456224 40 H 11.188911 10.285987 12.429047 11.619609 12.634081 41 H 11.280999 9.559274 12.219606 10.642885 11.935718 42 H 9.202534 8.554628 10.313679 9.738097 10.564741 43 H 2.923184 4.331269 4.262512 5.333441 5.311710 44 H 9.619395 8.170138 10.320396 8.978534 10.031470 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.387992 3.254227 0.000000 34 H 10.031706 2.624921 1.777966 0.000000 35 H 8.326677 3.063760 4.292387 4.775776 0.000000 36 H 10.050893 2.499894 4.736986 4.549432 1.775352 37 H 9.100968 2.477842 4.869307 4.902259 1.773629 38 H 8.746632 4.050811 2.622612 3.475646 3.514378 39 H 10.606819 4.337681 4.556466 4.591449 3.577253 40 H 13.994225 4.506890 6.160144 4.655520 6.453016 41 H 13.083700 5.824213 6.625322 6.122685 5.582492 42 H 11.832436 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159688 4.729041 5.469905 5.943498 44 H 11.001876 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864604 5.939491 7.127773 6.753348 46 H 4.603601 5.596117 4.530020 6.059604 3.866678 47 H 2.682143 8.978488 7.733270 9.167117 8.252055 48 H 2.681941 8.070453 6.730945 8.384454 6.132970 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017796 4.842553 0.000000 39 H 3.204610 4.743214 2.432626 0.000000 40 H 4.947194 6.149317 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793207 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380166 4.748018 43 H 6.824802 5.582207 6.726558 8.406935 9.393013 44 H 7.344171 8.397198 3.696317 4.729461 7.238350 45 H 8.043068 6.771861 7.496796 9.374311 11.223508 46 H 5.570221 4.957007 4.419968 6.082480 9.537635 47 H 9.782649 8.574242 8.855718 10.817168 13.327622 48 H 7.892501 7.243436 6.476779 8.145929 11.963057 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538326 7.691001 0.000000 44 H 5.901105 4.174042 9.359506 0.000000 45 H 11.715508 9.233857 2.257731 10.081966 0.000000 46 H 8.546765 8.023627 4.805731 7.449095 4.302888 47 H 13.267668 11.113350 4.708618 11.232684 2.452932 48 H 10.588949 10.150358 6.355239 8.957957 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620773 0.0589372 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92415 -24.72551 -24.71594 -19.15181 -14.43746 Alpha occ. eigenvalues -- -14.37630 -14.34446 -14.34377 -14.33871 -10.28980 Alpha occ. eigenvalues -- -10.28650 -10.27670 -10.26603 -10.26452 -10.24867 Alpha occ. eigenvalues -- -10.24583 -10.24055 -10.23901 -10.23798 -10.22899 Alpha occ. eigenvalues -- -10.22395 -10.21927 -10.21674 -10.21592 -10.21227 Alpha occ. eigenvalues -- -10.20899 -10.20873 -10.20859 -10.20481 -10.20296 Alpha occ. eigenvalues -- -10.18138 -7.98536 -5.94913 -5.94555 -5.94279 Alpha occ. eigenvalues -- -1.23356 -1.22750 -1.09263 -1.03490 -0.97519 Alpha occ. eigenvalues -- -0.91629 -0.91482 -0.87892 -0.87804 -0.85616 Alpha occ. eigenvalues -- -0.82498 -0.80821 -0.79910 -0.77256 -0.76648 Alpha occ. eigenvalues -- -0.76537 -0.74644 -0.72959 -0.67431 -0.65861 Alpha occ. eigenvalues -- -0.64032 -0.63999 -0.63814 -0.62697 -0.60968 Alpha occ. eigenvalues -- -0.60169 -0.58976 -0.56571 -0.56161 -0.54779 Alpha occ. eigenvalues -- -0.54230 -0.53646 -0.51984 -0.51718 -0.49967 Alpha occ. eigenvalues -- -0.49531 -0.48547 -0.47765 -0.47601 -0.46712 Alpha occ. eigenvalues -- -0.46555 -0.45819 -0.45267 -0.44778 -0.44340 Alpha occ. eigenvalues -- -0.43945 -0.43669 -0.43391 -0.43112 -0.42677 Alpha occ. eigenvalues -- -0.41537 -0.40552 -0.40238 -0.39344 -0.38944 Alpha occ. eigenvalues -- -0.37961 -0.37700 -0.37246 -0.36954 -0.36714 Alpha occ. eigenvalues -- -0.36414 -0.36134 -0.35971 -0.35359 -0.34960 Alpha occ. eigenvalues -- -0.33773 -0.32776 -0.30513 -0.29867 -0.29513 Alpha occ. eigenvalues -- -0.29141 -0.28483 -0.27855 -0.27412 -0.27178 Alpha occ. eigenvalues -- -0.26509 -0.25113 -0.23021 Alpha virt. eigenvalues -- -0.06652 -0.03301 -0.01850 -0.01621 -0.00910 Alpha virt. eigenvalues -- -0.00670 0.00896 0.02782 0.03323 0.03849 Alpha virt. eigenvalues -- 0.07633 0.08169 0.09421 0.10121 0.10345 Alpha virt. eigenvalues -- 0.11854 0.12078 0.12250 0.13123 0.13953 Alpha virt. eigenvalues -- 0.14095 0.14366 0.14662 0.14903 0.15906 Alpha virt. eigenvalues -- 0.16421 0.16854 0.16988 0.17482 0.17604 Alpha virt. eigenvalues -- 0.18130 0.19167 0.19309 0.20145 0.20608 Alpha virt. eigenvalues -- 0.20828 0.21533 0.22110 0.22971 0.23675 Alpha virt. eigenvalues -- 0.24290 0.24721 0.25346 0.26095 0.26908 Alpha virt. eigenvalues -- 0.28350 0.29473 0.29575 0.30400 0.31486 Alpha virt. eigenvalues -- 0.32415 0.32602 0.33647 0.34550 0.35849 Alpha virt. eigenvalues -- 0.36671 0.37439 0.37936 0.39418 0.39641 Alpha virt. eigenvalues -- 0.42203 0.42804 0.43811 0.44172 0.47276 Alpha virt. eigenvalues -- 0.47885 0.48925 0.49188 0.49982 0.50689 Alpha virt. eigenvalues -- 0.51095 0.51509 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0.92037 0.93092 0.93749 0.94160 Alpha virt. eigenvalues -- 0.94650 0.95089 0.96324 0.96886 0.97660 Alpha virt. eigenvalues -- 0.97954 0.98559 0.99446 1.00610 1.01324 Alpha virt. eigenvalues -- 1.02626 1.03899 1.04441 1.05972 1.08057 Alpha virt. eigenvalues -- 1.09556 1.10696 1.11611 1.12087 1.13127 Alpha virt. eigenvalues -- 1.13938 1.14533 1.15579 1.16334 1.16732 Alpha virt. eigenvalues -- 1.17715 1.18374 1.20030 1.20955 1.21328 Alpha virt. eigenvalues -- 1.22017 1.22570 1.24788 1.25959 1.26831 Alpha virt. eigenvalues -- 1.27187 1.27629 1.29694 1.29865 1.31401 Alpha virt. eigenvalues -- 1.32018 1.32990 1.33733 1.34674 1.35038 Alpha virt. eigenvalues -- 1.35363 1.36465 1.36820 1.37122 1.37346 Alpha virt. eigenvalues -- 1.37922 1.38411 1.38755 1.39970 1.40555 Alpha virt. eigenvalues -- 1.41628 1.42614 1.43038 1.43649 1.44988 Alpha virt. eigenvalues -- 1.45736 1.46618 1.47427 1.48213 1.49093 Alpha virt. eigenvalues -- 1.50605 1.51170 1.52263 1.52601 1.54247 Alpha virt. eigenvalues -- 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0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000020 -0.000464 0.000001 0.000190 3 F 0.000000 0.000000 -0.000022 -0.001781 -0.001115 0.000000 4 O 0.000196 0.280552 0.021344 0.000000 0.000003 0.000002 5 N 0.000001 -0.008311 0.000055 0.000000 -0.000001 -0.041745 6 N -0.000336 0.000031 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.059343 0.000063 0.000000 -0.000001 0.003443 8 N 0.000000 0.000345 -0.000001 0.000000 0.000000 -0.031172 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004349 -0.028823 -0.014020 -0.000084 -0.000095 0.000002 11 C -0.029463 0.005885 0.000039 0.000002 0.000001 0.000007 12 C -0.000064 -0.009100 0.000556 0.000002 0.000001 0.001188 13 C 0.000041 0.000078 -0.039939 0.005651 0.003945 0.000041 14 C 0.380013 0.000020 0.000335 0.000000 -0.000001 -0.000000 15 C -0.001915 0.000049 -0.000020 -0.000000 -0.000000 0.000000 16 C 0.000049 0.000029 0.005699 -0.030790 0.000256 0.000161 17 C 0.000004 0.000469 0.364672 -0.000157 -0.033585 0.000001 18 C -0.000061 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000147 0.356137 0.006072 -0.000005 20 C 0.000001 -0.000060 -0.032874 0.005852 0.367302 0.000001 21 C 0.000000 0.001280 0.000000 0.000001 -0.000000 0.389068 22 C -0.000069 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003440 -0.031594 -0.036597 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000727 0.000011 -0.000000 0.000000 0.005194 26 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 27 C 0.000001 -0.000000 0.000000 0.000000 0.000000 0.000000 28 C 0.000000 -0.000000 0.000000 0.000000 0.000000 0.000000 29 C -0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C -0.000000 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 31 C 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 32 H -0.004379 -0.000197 -0.000023 0.000003 0.000000 -0.000003 33 H -0.000001 0.000546 -0.000022 -0.000000 -0.000000 -0.000043 34 H -0.000006 0.000074 -0.000043 -0.000000 0.000000 0.001953 35 H -0.029278 -0.000168 0.000042 0.000000 -0.000000 -0.000000 36 H -0.028635 -0.000047 0.000027 -0.000001 -0.000003 -0.000000 37 H 0.591689 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364308 -0.000055 -0.000000 0.000001 -0.000022 39 H 0.000007 -0.000055 0.573268 0.000010 -0.005294 -0.000000 40 H -0.000000 -0.000000 0.000010 0.559866 -0.000122 0.000002 41 H 0.000000 0.000001 -0.005294 -0.000122 0.574380 -0.000000 42 H 0.000000 -0.000022 -0.000000 0.000002 -0.000000 0.504714 43 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 44 H -0.000000 -0.000025 -0.000002 -0.000000 -0.000000 -0.000131 45 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 46 H -0.000001 0.000005 -0.000000 -0.000000 -0.000000 -0.000000 47 H -0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 44 45 46 47 48 1 S -0.030810 0.000000 -0.000021 0.000146 -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 0.000241 -0.000000 -0.000000 5 N 0.000000 0.005185 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004499 -0.000000 -0.000009 0.019053 0.000001 -0.000002 7 N 0.000000 -0.048171 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041343 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000561 0.000551 10 C 0.000000 0.000002 0.000000 0.000004 -0.000000 -0.000000 11 C -0.000033 0.000000 0.000000 -0.000063 0.000000 0.000000 12 C 0.000000 -0.000143 0.000000 -0.000001 -0.000000 0.000000 13 C -0.000000 0.000002 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000004 -0.000000 -0.000000 15 C 0.002161 -0.000000 -0.000000 -0.000484 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000007 -0.000000 0.000000 0.000000 0.000000 18 C -0.004408 0.000000 -0.012469 -0.012496 -0.000179 -0.000173 19 C -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000000 20 C -0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 21 C -0.000000 0.005785 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.357134 -0.000000 0.005168 0.000668 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007391 0.000000 -0.034502 -0.042627 0.002997 0.003260 25 C 0.000000 0.399178 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002758 -0.000000 0.367174 0.005190 -0.030211 0.000548 27 C -0.000243 0.000000 0.005293 0.369966 0.000614 -0.030611 28 C 0.000109 0.000000 -0.035798 0.000479 0.373862 0.004429 29 C 0.000003 -0.000000 0.000541 -0.038066 0.004351 0.374573 30 C -0.000000 -0.000000 0.003746 0.004011 -0.041800 -0.042728 31 C 0.000000 0.000000 -0.000222 -0.000205 -0.006487 -0.006657 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000016 0.000000 -0.000000 34 H 0.000000 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000175 -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 -0.000025 -0.000000 0.000005 0.000000 0.000000 39 H 0.000000 -0.000002 -0.000000 -0.000000 0.000000 0.000000 40 H 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 41 H 0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 42 H -0.000000 -0.000131 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506971 -0.000000 0.002161 -0.000012 -0.000001 0.000000 44 H -0.000000 0.537155 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002161 -0.000000 0.584712 -0.000144 -0.005165 0.000016 46 H -0.000012 -0.000000 -0.000144 0.573860 0.000015 -0.005190 47 H -0.000001 0.000000 -0.005165 0.000015 0.569940 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005190 -0.000146 0.571685 Mulliken charges: 1 1 S 0.260478 2 F -0.301866 3 F -0.300076 4 O -0.587831 5 N -0.259158 6 N -0.468252 7 N -0.324391 8 N -0.499281 9 N -0.534108 10 C 0.245677 11 C -0.098741 12 C -0.070880 13 C 0.030837 14 C -0.312877 15 C 0.065030 16 C 0.318349 17 C -0.130208 18 C 0.256045 19 C -0.193298 20 C -0.144389 21 C 0.285413 22 C -0.339767 23 C 0.355161 24 C 0.096236 25 C 0.230283 26 C -0.135466 27 C -0.125144 28 C -0.093019 29 C -0.087019 30 C 0.091156 31 C 0.253604 32 H 0.126993 33 H 0.165287 34 H 0.154978 35 H 0.133477 36 H 0.117000 37 H 0.116513 38 H 0.334498 39 H 0.122617 40 H 0.137468 41 H 0.124851 42 H 0.167152 43 H 0.167108 44 H 0.142492 45 H 0.119520 46 H 0.125457 47 H 0.131644 48 H 0.130446 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.260478 2 F -0.301866 3 F -0.300076 4 O -0.253333 5 N -0.259158 6 N -0.468252 7 N -0.324391 8 N -0.499281 9 N -0.534108 10 C 0.245677 11 C 0.028252 12 C 0.249385 13 C 0.030837 14 C 0.054113 15 C 0.065030 16 C 0.318349 17 C -0.007591 18 C 0.256045 19 C -0.055830 20 C -0.019538 21 C 0.452565 22 C -0.172659 23 C 0.355161 24 C 0.096236 25 C 0.372775 26 C -0.015946 27 C 0.000313 28 C 0.038625 29 C 0.043427 30 C 0.091156 31 C 0.253604 Electronic spatial extent (au): = 17590.6067 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4408 Y= -3.4231 Z= 5.4499 Tot= 8.4275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8066 YY= -190.6576 ZZ= -167.0057 XY= -5.9607 XZ= 25.9407 YZ= -5.6389 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3166 YY= 12.8324 ZZ= 36.4843 XY= -5.9607 XZ= 25.9407 YZ= -5.6389 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -635.5147 YYY= 6.3645 ZZZ= -37.0178 XYY= 13.2722 XXY= -144.7827 XXZ= 229.6756 XZZ= -28.1439 YZZ= 15.4202 YYZ= -36.4386 XYZ= 25.6803 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26002.2650 YYYY= -3114.2225 ZZZZ= -1955.2610 XXXY= -793.1642 XXXZ= 1672.8525 YYYX= 360.9418 YYYZ= 37.0064 ZZZX= 26.5681 ZZZY= 151.7342 XXYY= -3941.3587 XXZZ= -3420.6426 YYZZ= -830.8001 XXYZ= 104.9378 YYXZ= 59.1617 ZZXY= -56.1468 N-N= 3.075251368283D+03 E-N=-1.035136525160D+04 KE= 1.781548799533D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\10-Jun-2023\0\\# b3lyp/6-31g(d,p) nosymm opt=vtight freq int= ultrafine scrf(cpcm, solvent=methanol)\\gaussian input\\0,1\S,0.764128 6496,-1.7799454098,2.5719852313\F,-3.5776498773,-1.1388192307,1.743277 2077\F,-7.0495671621,-1.1277966866,-1.4201988472\O,-0.8824541173,0.273 9244618,-1.2800616947\N,-2.1219378948,2.0645881599,0.7119450631\N,1.55 14542905,-1.0208129013,0.2404540536\N,-1.7990982735,2.7708092435,-0.40 80187515\N,-3.4473108007,3.8184861562,0.73409964\N,8.6676699865,0.9981 842811,-1.6564954908\C,-1.573597016,-0.2176373468,-0.1462657374\C,-0.8 932301369,-1.5757059688,0.2595207922\C,-1.4428755853,0.809689803,1.014 335259\C,-3.0584785229,-0.4669432066,-0.4814654912\C,-0.8176899528,-2. 5467993335,-0.9331852643\C,0.4797810775,-1.4017626213,0.8700644537\C,- 3.9875140356,-0.9106605281,0.4650851972\C,-3.5477128642,-0.2596511979, -1.7773281281\C,2.6659234568,-0.9924451324,1.0624691853\C,-5.327038046 8,-1.1403193767,0.1844311265\C,-4.8846874122,-0.4760249147,-2.11136266 99\C,-3.1048389755,2.7058181036,1.373183879\C,2.4261552003,-1.37341690 74,2.3616128823\C,-5.7520720448,-0.9129549213,-1.1188610622\C,3.960956 1946,-0.5716662011,0.4973515506\C,-2.6251641171,3.8075828795,-0.348031 5407\C,5.1407151942,-0.5781753256,1.264605209\C,4.0324050087,-0.149775 9334,-0.8427046682\C,6.3506369408,-0.1760738405,0.7171369181\C,5.23759 75291,0.2542941866,-1.4016402047\C,6.4082603981,0.2445052591,-0.624011 7047\C,7.6541325483,0.6599725621,-1.1934725793\H,-1.532852294,-2.01738 82027,1.027969117\H,-0.3843828819,1.0239076397,1.1746975927\H,-1.87393 5493,0.4217010001,1.9361074903\H,-0.1686162324,-2.1451924032,-1.712314 1729\H,-1.810701024,-2.7180596416,-1.355585094\H,-0.4146283359,-3.5084 985644,-0.6047782412\H,-1.0724588715,1.2313220546,-1.3475287694\H,-2.8 509357079,0.0734482785,-2.5366537449\H,-6.0072826717,-1.4824669424,0.9 545534951\H,-5.2506558629,-0.3120527009,-3.1182610999\H,-3.526630733,2 .3368534697,2.297249404\H,3.1156507836,-1.4359483843,3.1903109162\H,-2 .6266869023,4.576445102,-1.1081811667\H,5.1203075315,-0.9026786436,2.2 990632108\H,3.1276119715,-0.1424782356,-1.4380624889\H,7.2521722848,-0 .186666345,1.3195977336\H,5.2787217998,0.5780984074,-2.4358599955\\Ver sion=ES64L-G16RevA.03\HF=-1795.4436047\RMSD=5.012e-09\RMSF=1.802e-06\D ipole=-2.1405927,-1.346747,2.144174\Quadrupole=-36.6657135,9.5405553,2 7.1251582,-4.4316097,19.2862619,-4.1923537\PG=C01 [X(C22H17F2N5O1S1)]\ \@ THERE'S NOTHING WRONG WITH FOLLOWING A TRAIN OF THOUGHT... AS LONG AS IT ULTIMATELY PULLS INTO THE STATION. Job cpu time: 0 days 11 hours 20 minutes 19.1 seconds. Elapsed time: 0 days 2 hours 50 minutes 16.7 seconds. File lengths (MBytes): RWF= 306 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 10 05:52:27 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-127087.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7641286496,-1.7799454098,2.5719852313 F,0,-3.5776498773,-1.1388192307,1.7432772077 F,0,-7.0495671621,-1.1277966866,-1.4201988472 O,0,-0.8824541173,0.2739244618,-1.2800616947 N,0,-2.1219378948,2.0645881599,0.7119450631 N,0,1.5514542905,-1.0208129013,0.2404540536 N,0,-1.7990982735,2.7708092435,-0.4080187515 N,0,-3.4473108007,3.8184861562,0.73409964 N,0,8.6676699865,0.9981842811,-1.6564954908 C,0,-1.573597016,-0.2176373468,-0.1462657374 C,0,-0.8932301369,-1.5757059688,0.2595207922 C,0,-1.4428755853,0.809689803,1.014335259 C,0,-3.0584785229,-0.4669432066,-0.4814654912 C,0,-0.8176899528,-2.5467993335,-0.9331852643 C,0,0.4797810775,-1.4017626213,0.8700644537 C,0,-3.9875140356,-0.9106605281,0.4650851972 C,0,-3.5477128642,-0.2596511979,-1.7773281281 C,0,2.6659234568,-0.9924451324,1.0624691853 C,0,-5.3270380468,-1.1403193767,0.1844311265 C,0,-4.8846874122,-0.4760249147,-2.1113626699 C,0,-3.1048389755,2.7058181036,1.373183879 C,0,2.4261552003,-1.3734169074,2.3616128823 C,0,-5.7520720448,-0.9129549213,-1.1188610622 C,0,3.9609561946,-0.5716662011,0.4973515506 C,0,-2.6251641171,3.8075828795,-0.3480315407 C,0,5.1407151942,-0.5781753256,1.264605209 C,0,4.0324050087,-0.1497759334,-0.8427046682 C,0,6.3506369408,-0.1760738405,0.7171369181 C,0,5.2375975291,0.2542941866,-1.4016402047 C,0,6.4082603981,0.2445052591,-0.6240117047 C,0,7.6541325483,0.6599725621,-1.1934725793 H,0,-1.532852294,-2.0173882027,1.027969117 H,0,-0.3843828819,1.0239076397,1.1746975927 H,0,-1.873935493,0.4217010001,1.9361074903 H,0,-0.1686162324,-2.1451924032,-1.7123141729 H,0,-1.810701024,-2.7180596416,-1.355585094 H,0,-0.4146283359,-3.5084985644,-0.6047782412 H,0,-1.0724588715,1.2313220546,-1.3475287694 H,0,-2.8509357079,0.0734482785,-2.5366537449 H,0,-6.0072826717,-1.4824669424,0.9545534951 H,0,-5.2506558629,-0.3120527009,-3.1182610999 H,0,-3.526630733,2.3368534697,2.297249404 H,0,3.1156507836,-1.4359483843,3.1903109162 H,0,-2.6266869023,4.576445102,-1.1081811667 H,0,5.1203075315,-0.9026786436,2.2990632108 H,0,3.1276119715,-0.1424782356,-1.4380624889 H,0,7.2521722848,-0.186666345,1.3195977336 H,0,5.2787217998,0.5780984074,-2.4358599955 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7665 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7239 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3616 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3492 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.4159 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9784 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3628 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4585 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.347 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3851 calculate D2E/DX2 analytically ! ! R12 R(7,25) 1.327 calculate D2E/DX2 analytically ! ! R13 R(8,21) 1.3281 calculate D2E/DX2 analytically ! ! R14 R(8,25) 1.3591 calculate D2E/DX2 analytically ! ! R15 R(9,31) 1.1645 calculate D2E/DX2 analytically ! ! R16 R(10,11) 1.5722 calculate D2E/DX2 analytically ! ! R17 R(10,12) 1.5555 calculate D2E/DX2 analytically ! ! R18 R(10,13) 1.5425 calculate D2E/DX2 analytically ! ! R19 R(11,14) 1.5399 calculate D2E/DX2 analytically ! ! R20 R(11,15) 1.5127 calculate D2E/DX2 analytically ! ! R21 R(11,32) 1.093 calculate D2E/DX2 analytically ! ! R22 R(12,33) 1.0918 calculate D2E/DX2 analytically ! ! R23 R(12,34) 1.089 calculate D2E/DX2 analytically ! ! R24 R(13,16) 1.3986 calculate D2E/DX2 analytically ! ! R25 R(13,17) 1.4006 calculate D2E/DX2 analytically ! ! R26 R(14,35) 1.0907 calculate D2E/DX2 analytically ! ! R27 R(14,36) 1.0926 calculate D2E/DX2 analytically ! ! R28 R(14,37) 1.0932 calculate D2E/DX2 analytically ! ! R29 R(16,19) 1.3877 calculate D2E/DX2 analytically ! ! R30 R(17,20) 1.395 calculate D2E/DX2 analytically ! ! R31 R(17,39) 1.0831 calculate D2E/DX2 analytically ! ! R32 R(18,22) 1.3749 calculate D2E/DX2 analytically ! ! R33 R(18,24) 1.4743 calculate D2E/DX2 analytically ! ! R34 R(19,23) 1.3896 calculate D2E/DX2 analytically ! ! R35 R(19,40) 1.083 calculate D2E/DX2 analytically ! ! R36 R(20,23) 1.3886 calculate D2E/DX2 analytically ! ! R37 R(20,41) 1.0838 calculate D2E/DX2 analytically ! ! R38 R(21,42) 1.0807 calculate D2E/DX2 analytically ! ! R39 R(22,43) 1.0798 calculate D2E/DX2 analytically ! ! R40 R(24,26) 1.4073 calculate D2E/DX2 analytically ! ! R41 R(24,27) 1.4067 calculate D2E/DX2 analytically ! ! R42 R(25,44) 1.0812 calculate D2E/DX2 analytically ! ! R43 R(26,28) 1.3876 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0844 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3886 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0831 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4067 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0844 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4054 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0845 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4315 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2627 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.4661 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.3938 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2432 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3546 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.449 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7241 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.735 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1767 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0966 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6089 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9715 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4539 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4742 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.4719 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.4302 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.0972 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.9139 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.5669 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.0891 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.989 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.2411 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.3208 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7027 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.283 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2278 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.9333 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8905 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.1758 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.504 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.7134 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.8867 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8082 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6078 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2595 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.3693 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.6878 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.9067 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.2466 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.9165 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8369 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.2351 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.0 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.7635 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5047 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.0213 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.474 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.2483 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9813 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7704 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.4456 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5087 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0457 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.5343 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8196 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6451 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4125 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.55 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0374 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5261 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.416 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0578 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7407 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.6939 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5654 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7616 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6478 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5901 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9663 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3784 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6549 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9843 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.8955 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.1202 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9022 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1934 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9044 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.8811 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.2419 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.877 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.7006 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1123 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.187 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9915 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9829 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3843 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.3213 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.192 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.7196 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.3808 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.3464 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.3661 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.9208 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.127 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.5858 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.2288 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.996 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.2344 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.951 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.1758 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.1468 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.8015 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -179.0689 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.2764 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4632 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.2728 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.3165 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6122 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3662 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8839 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.3442 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9826 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4527 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8028 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.1405 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.5653 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.151 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.6091 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.9033 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.3804 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.8532 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.441 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.1573 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.7451 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.7989 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.1306 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -176.9755 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.4806 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.8512 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.049 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.593 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.0753 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.763 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.4882 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.3688 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.38 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.8654 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.3858 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6555 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9686 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.5066 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -61.9968 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 177.3792 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.8412 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8298 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5461 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.9919 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 112.371 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -69.9672 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -122.0866 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 55.5752 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -4.3324 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 173.3293 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0879 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.9694 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.6719 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2708 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.9893 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4373 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2456 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3277 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8382 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1701 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1058 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8859 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0624 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9851 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5036 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.419 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) -0.0186 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.9205 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.9038 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) 0.0019 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -177.1465 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 2.8839 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 2.9341 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -177.0354 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9853 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0982 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0063 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9102 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9656 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.1186 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1105 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8053 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8618 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.3479 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.1081 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.6822 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.8902 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.0184 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0803 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9889 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0639 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.9614 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.7299 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.1676 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0087 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.947 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9162 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0395 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0098 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.9857 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.888 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0878 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0372 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.987 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9931 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0311 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 0.764129 -1.779945 2.571985 2 9 0 -3.577650 -1.138819 1.743277 3 9 0 -7.049567 -1.127797 -1.420199 4 8 0 -0.882454 0.273924 -1.280062 5 7 0 -2.121938 2.064588 0.711945 6 7 0 1.551454 -1.020813 0.240454 7 7 0 -1.799098 2.770809 -0.408019 8 7 0 -3.447311 3.818486 0.734100 9 7 0 8.667670 0.998184 -1.656495 10 6 0 -1.573597 -0.217637 -0.146266 11 6 0 -0.893230 -1.575706 0.259521 12 6 0 -1.442876 0.809690 1.014335 13 6 0 -3.058479 -0.466943 -0.481465 14 6 0 -0.817690 -2.546799 -0.933185 15 6 0 0.479781 -1.401763 0.870064 16 6 0 -3.987514 -0.910661 0.465085 17 6 0 -3.547713 -0.259651 -1.777328 18 6 0 2.665923 -0.992445 1.062469 19 6 0 -5.327038 -1.140319 0.184431 20 6 0 -4.884687 -0.476025 -2.111363 21 6 0 -3.104839 2.705818 1.373184 22 6 0 2.426155 -1.373417 2.361613 23 6 0 -5.752072 -0.912955 -1.118861 24 6 0 3.960956 -0.571666 0.497352 25 6 0 -2.625164 3.807583 -0.348032 26 6 0 5.140715 -0.578175 1.264605 27 6 0 4.032405 -0.149776 -0.842705 28 6 0 6.350637 -0.176074 0.717137 29 6 0 5.237598 0.254294 -1.401640 30 6 0 6.408260 0.244505 -0.624012 31 6 0 7.654133 0.659973 -1.193473 32 1 0 -1.532852 -2.017388 1.027969 33 1 0 -0.384383 1.023908 1.174698 34 1 0 -1.873935 0.421701 1.936107 35 1 0 -0.168616 -2.145192 -1.712314 36 1 0 -1.810701 -2.718060 -1.355585 37 1 0 -0.414628 -3.508499 -0.604778 38 1 0 -1.072459 1.231322 -1.347529 39 1 0 -2.850936 0.073448 -2.536654 40 1 0 -6.007283 -1.482467 0.954553 41 1 0 -5.250656 -0.312053 -3.118261 42 1 0 -3.526631 2.336853 2.297249 43 1 0 3.115651 -1.435948 3.190311 44 1 0 -2.626687 4.576445 -1.108181 45 1 0 5.120308 -0.902679 2.299063 46 1 0 3.127612 -0.142478 -1.438062 47 1 0 7.252172 -0.186666 1.319598 48 1 0 5.278722 0.578098 -2.435860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466412 0.000000 3 F 8.798675 4.697011 0.000000 4 O 4.665606 4.289581 6.325958 0.000000 5 N 5.154568 3.666683 6.246510 2.951421 0.000000 6 N 2.575306 5.346037 8.760524 3.148368 4.820354 7 N 6.013312 4.803802 6.617481 2.799130 1.362825 8 N 7.242685 5.060662 6.487139 4.816560 2.198468 9 N 9.384243 12.886935 15.862130 9.584943 11.097854 10 C 3.910838 2.904338 5.695397 1.415911 2.499151 11 C 2.852375 3.098147 6.397075 2.406567 3.868611 12 C 3.742105 2.980823 6.412160 2.421853 1.458539 13 C 5.065556 2.381268 4.152919 2.433459 2.951269 14 C 3.921280 4.094293 6.409918 2.842710 5.066795 15 C 1.766468 4.158652 7.874735 3.047401 4.336996 16 C 5.269990 1.361551 3.602445 3.753688 3.520429 17 C 6.310293 3.628842 3.625493 2.763256 3.692073 18 C 2.552571 6.282287 10.028595 4.436454 5.691391 19 C 6.573572 2.343152 2.354167 4.888676 4.563154 20 C 7.452723 4.123820 2.364153 4.155882 4.696655 21 C 6.043849 3.891241 6.169317 4.229990 1.347036 22 C 1.723907 6.040120 10.205476 5.188682 5.935186 23 C 7.538892 3.601522 1.349242 5.014763 5.039394 24 C 3.997968 7.661891 11.190081 5.228082 6.633060 25 C 7.157812 5.454145 6.714377 4.048760 2.101147 26 C 4.723135 8.749476 12.494528 6.593935 7.748275 27 C 4.999919 8.098052 11.140024 4.952438 6.722818 28 C 6.100979 10.027498 13.602921 7.517241 8.763853 29 C 6.319791 9.462550 12.364665 6.121291 7.868111 30 C 6.794779 10.355484 13.551024 7.320231 8.823931 31 C 8.222167 11.747897 14.813720 8.545750 10.058584 32 H 2.777856 2.337680 6.100741 3.316646 4.136354 33 H 3.336628 3.898413 7.469137 2.614650 2.077559 34 H 3.494420 2.318415 6.360259 3.368771 2.063773 35 H 4.399845 4.957359 6.961890 2.559010 5.235910 36 H 4.789114 3.901161 5.475293 3.133579 5.219700 37 H 3.803839 4.597113 7.096130 3.870606 5.975614 38 H 5.272891 4.631051 6.426239 0.978399 2.457066 39 H 6.527017 4.507274 4.507546 2.343957 3.879365 40 H 6.968256 2.577459 2.617555 5.860229 5.266532 41 H 8.408998 5.207403 2.604791 4.775304 5.487055 42 H 5.952657 3.519913 6.183389 4.903519 2.135528 43 H 2.455670 6.854376 11.166173 6.236404 6.769667 44 H 8.089806 6.457507 7.224791 4.645813 3.142778 45 H 4.452008 8.718895 12.727507 7.087149 7.985846 46 H 4.934353 7.488268 10.224781 4.034722 6.086990 47 H 6.797185 10.879851 14.592188 8.552340 9.659779 48 H 7.142859 9.942249 12.487128 6.276024 8.178514 6 7 8 9 10 6 N 0.000000 7 N 5.101286 0.000000 8 N 6.974966 2.262447 0.000000 9 N 7.636445 10.688972 12.666563 0.000000 10 C 3.249706 3.008351 4.536093 10.423174 0.000000 11 C 2.506941 4.489811 5.987141 10.084981 1.572232 12 C 3.593834 2.448668 3.626175 10.459063 1.555469 13 C 4.698874 3.474834 4.471431 11.875599 1.542526 14 C 3.052689 5.432856 7.086015 10.151953 2.572087 15 C 1.300006 4.923123 6.533876 8.898583 2.579039 16 C 5.544616 4.370892 4.767496 12.972990 2.584768 17 C 5.536454 3.757173 4.790465 12.280567 2.561106 18 C 1.385119 6.021697 7.786175 6.883047 4.476036 19 C 6.879759 5.300404 5.331535 14.276346 3.879307 20 C 6.873991 4.792095 5.348414 13.639890 3.858975 21 C 6.070578 2.209494 1.328061 12.275461 3.633183 22 C 2.321367 6.534389 8.006389 7.792701 4.860381 23 C 7.429729 5.449901 5.579599 14.555771 4.346155 24 C 2.464433 6.720868 8.614633 5.408941 5.583087 25 C 6.411229 1.326983 1.359063 11.710376 4.165201 26 C 3.758671 7.885073 9.662622 4.843258 6.870410 27 C 2.843775 6.536452 8.612756 4.844146 5.649504 28 C 4.896219 8.738895 10.580954 3.518758 7.971241 29 C 4.232024 7.538914 9.627693 3.519051 6.941978 30 C 5.092828 8.590087 10.571191 2.595956 8.009486 31 C 6.490290 9.717826 11.701871 1.164489 9.328335 32 H 3.335609 5.005975 6.148897 10.970446 2.149323 33 H 2.966675 2.749195 4.169571 9.484512 2.168089 34 H 4.085264 3.319464 3.931728 11.151887 2.198917 35 H 2.834815 5.341042 7.231891 9.378906 2.853410 36 H 4.090486 5.570072 7.054906 11.121928 2.787612 37 H 3.281536 6.433131 8.042043 10.193353 3.518978 38 H 3.805092 1.944403 4.082465 9.747816 1.947731 39 H 5.318907 3.593495 5.007874 11.589137 2.725854 40 H 7.606416 6.136430 5.890854 15.110442 4.740165 41 H 7.619187 5.363087 5.929088 14.056076 4.728893 42 H 6.425829 3.239006 2.155218 12.888953 4.038630 43 H 3.364625 7.402671 8.758683 7.761537 5.882692 44 H 7.113718 2.106051 2.154512 11.860316 5.001750 45 H 4.121716 8.288606 9.906694 5.643005 7.159419 46 H 2.464379 5.815557 7.977289 5.660483 4.876039 47 H 5.861616 9.677645 11.439536 3.502090 8.946727 48 H 4.859187 7.682165 9.833229 3.502692 7.268405 11 12 13 14 15 11 C 0.000000 12 C 2.561634 0.000000 13 C 2.542974 2.545071 0.000000 14 C 1.539895 3.930612 3.090467 0.000000 15 C 1.512673 2.933930 3.901256 2.499250 0.000000 16 C 3.171614 3.120331 1.398553 3.831435 4.512418 17 C 3.595418 3.656120 1.400564 3.660143 4.953162 18 C 3.694928 4.486896 5.952198 4.305138 2.232438 19 C 4.455766 4.424703 2.458295 4.854016 5.852999 20 C 4.770966 4.823807 2.447792 4.713457 6.206724 21 C 4.945999 2.546801 3.675362 6.175790 5.474929 22 C 3.934213 4.642253 6.243877 4.770226 2.452324 23 C 5.093871 5.107564 2.803684 5.201158 6.559783 24 C 4.962639 5.601501 7.088125 5.364983 3.598132 25 C 5.687575 3.498744 4.298504 6.632310 6.185606 26 C 6.197883 6.732939 8.383789 6.648936 4.749554 27 C 5.245003 5.860706 7.107160 5.410853 4.137896 28 C 7.392022 7.861227 9.489610 7.728442 5.999387 29 C 6.610250 7.125596 8.378054 6.688205 5.526299 30 C 7.576646 8.040146 9.494505 7.752505 6.331613 31 C 8.953595 9.362285 10.795227 9.062169 7.744692 32 H 1.093029 2.828542 2.647604 2.153569 2.110598 33 H 2.802582 1.091793 3.480848 4.169037 2.592963 34 H 2.786101 1.089042 2.835047 4.261513 3.162507 35 H 2.176583 4.217782 3.561294 1.090700 2.764378 36 H 2.180663 4.265775 2.718190 1.092622 3.454340 37 H 2.170659 4.724994 4.031899 1.093241 2.722768 38 H 3.239466 2.427629 2.752897 3.809303 3.776282 39 H 3.790899 3.890271 2.135157 3.683870 4.987550 40 H 5.161908 5.107971 3.433495 5.623898 6.488116 41 H 5.656270 5.730257 3.432539 5.424006 7.066266 42 H 5.137632 2.884464 3.975135 6.451677 5.662636 43 H 4.967916 5.527922 7.248502 5.805892 3.511769 44 H 6.536394 4.482737 5.100488 7.351442 7.021579 45 H 6.385557 6.903485 8.649494 6.957757 4.881148 46 H 4.593811 5.273541 6.268020 4.647695 3.731522 47 H 8.330713 8.757269 10.470525 8.704478 6.895203 48 H 7.070852 7.558925 8.626742 7.013505 6.154577 16 17 18 19 20 16 C 0.000000 17 C 2.376059 0.000000 18 C 6.680703 6.871005 0.000000 19 C 1.387744 2.791070 8.042403 0.000000 20 C 2.762592 1.394954 8.206803 2.430562 0.000000 21 C 3.831798 4.349238 6.861151 4.598269 5.043218 22 C 6.704186 7.352442 1.374919 8.056455 8.617496 23 C 2.371193 2.391565 8.696388 1.389575 1.388641 24 C 7.955761 7.851855 1.474287 9.310646 9.222795 25 C 4.977849 4.408671 7.281853 5.662630 5.154035 26 C 9.169206 9.211058 2.517354 10.538341 10.579050 27 C 8.161395 7.638310 2.491395 9.467595 9.012795 28 C 10.367281 10.208167 3.789832 11.729520 11.589775 29 C 9.483906 8.808346 3.773553 10.773676 10.173383 30 C 10.516305 10.035224 4.287114 11.844347 11.413240 31 C 11.863627 11.254685 5.718565 13.177650 12.623590 32 H 2.750827 3.875435 4.322200 3.984552 4.844172 33 H 4.150742 4.513162 3.658229 5.485831 5.770679 34 H 2.899363 4.129815 4.834602 4.175188 5.123725 35 H 4.566083 3.870115 4.130722 5.587193 5.018634 36 H 3.364528 3.039548 5.372606 4.150366 3.879086 37 H 4.545204 4.663272 4.312776 5.510253 5.607773 38 H 4.046135 2.921406 4.972799 5.106175 4.246359 39 H 3.357189 1.083065 6.672747 3.874096 2.149172 40 H 2.155460 3.874008 8.687708 1.082999 3.416575 41 H 3.846327 2.168147 8.978511 3.405824 1.083819 42 H 3.757072 4.831611 7.138392 4.449292 5.403005 43 H 7.626122 8.394137 2.219608 8.966700 9.645445 44 H 5.868164 4.968287 7.983482 6.453227 5.624268 45 H 9.290638 9.600262 2.749768 10.661856 10.942295 46 H 7.405207 6.684968 2.681093 8.666561 8.047455 47 H 11.295349 11.235381 4.663590 12.666278 12.615807 48 H 9.823188 8.890525 4.640219 11.058979 10.223080 21 22 23 24 25 21 C 0.000000 22 C 6.943273 0.000000 23 C 5.129683 8.899951 0.000000 24 C 7.838013 2.544384 9.852489 0.000000 25 C 2.099180 7.726627 5.714474 7.954211 0.000000 26 C 8.876123 3.033920 11.155528 1.407321 9.063352 27 C 8.000302 3.787478 9.818080 1.406715 7.760710 28 C 9.906650 4.420349 12.263338 2.432154 9.877708 29 C 9.127205 4.971491 11.055102 2.432734 8.692466 30 C 10.027258 5.233430 12.225313 2.812986 9.714651 31 C 11.248497 6.641163 13.498370 4.244452 10.783606 32 H 4.989889 4.226943 4.861118 5.705576 6.084144 33 H 3.204544 3.880085 6.150117 4.678314 3.884411 34 H 2.655032 4.679133 5.114106 6.091203 4.152810 35 H 6.455541 4.891355 5.748528 4.940848 6.582661 36 H 6.208013 5.794530 4.341526 6.430584 6.653009 37 H 7.054594 4.629050 5.957301 5.383810 7.647054 38 H 3.702295 5.725618 5.152571 5.655936 3.169702 39 H 4.720240 7.343986 3.376347 7.484867 4.334144 40 H 5.112843 8.550707 2.165300 10.020198 6.412494 41 H 5.821095 9.491519 2.147115 9.899184 5.615939 42 H 1.080713 7.014692 5.213795 8.231833 3.158037 43 H 7.690947 1.079840 9.873145 2.951873 8.542332 44 H 3.144050 8.542338 6.316776 8.513391 1.081193 45 H 9.029482 2.735683 11.396971 2.167909 9.443834 46 H 7.406709 4.055217 8.918762 2.150463 7.062973 47 H 10.753465 5.077855 13.250809 3.414150 10.784099 48 H 9.450931 5.912808 11.208753 3.414996 8.789767 26 27 28 29 30 26 C 0.000000 27 C 2.419221 0.000000 28 C 1.387558 2.794279 0.000000 29 C 2.794862 1.388586 2.431726 0.000000 30 C 2.418749 2.418258 1.406729 1.405437 0.000000 31 C 3.727254 3.727686 2.459370 2.459177 1.431466 32 H 6.831093 6.161127 8.101633 7.543377 8.420598 33 H 5.753387 4.995544 6.856370 6.231893 7.069853 34 H 7.117302 6.552346 8.335875 7.857639 8.670662 35 H 6.285427 4.731436 7.230513 5.922939 7.081692 36 H 7.730892 6.403204 8.795755 7.649544 8.767173 37 H 6.553108 5.577968 7.656457 6.836758 7.786990 38 H 6.978614 5.312430 7.832366 6.385478 7.580135 39 H 8.873594 7.092226 9.763112 8.169782 9.456224 40 H 11.188911 10.285987 12.429047 11.619609 12.634081 41 H 11.280999 9.559274 12.219606 10.642885 11.935718 42 H 9.202534 8.554628 10.313679 9.738097 10.564741 43 H 2.923184 4.331269 4.262512 5.333441 5.311710 44 H 9.619395 8.170138 10.320396 8.978534 10.031470 45 H 1.084353 3.408973 2.131703 3.879117 3.393998 46 H 3.398063 1.083123 3.877358 2.147276 3.402218 47 H 2.148151 3.878636 1.084360 3.414395 2.162340 48 H 3.879363 2.149709 3.414552 1.084505 2.161003 31 32 33 34 35 31 C 0.000000 32 H 9.823632 0.000000 33 H 8.387992 3.254227 0.000000 34 H 10.031706 2.624921 1.777966 0.000000 35 H 8.326677 3.063760 4.292387 4.775776 0.000000 36 H 10.050893 2.499894 4.736986 4.549432 1.775352 37 H 9.100968 2.477842 4.869307 4.902259 1.773629 38 H 8.746632 4.050811 2.622612 3.475646 3.514378 39 H 10.606819 4.337681 4.556466 4.591449 3.577253 40 H 13.994225 4.506890 6.160144 4.655520 6.453016 41 H 13.083700 5.824213 6.625322 6.122685 5.582492 42 H 11.832436 4.954356 3.585759 2.555315 6.887786 43 H 6.648929 5.159688 4.729041 5.469905 5.943498 44 H 11.001876 7.016997 4.781212 5.205404 7.182444 45 H 4.589113 6.864604 5.939491 7.127773 6.753348 46 H 4.603601 5.596117 4.530020 6.059604 3.866678 47 H 2.682143 8.978488 7.733270 9.167117 8.252055 48 H 2.681941 8.070453 6.730945 8.384454 6.132970 36 37 38 39 40 36 H 0.000000 37 H 1.771306 0.000000 38 H 4.017796 4.842553 0.000000 39 H 3.204610 4.743214 2.432626 0.000000 40 H 4.947194 6.149317 6.084137 4.957008 0.000000 41 H 4.552932 6.318388 4.793207 2.499107 4.304669 42 H 6.468366 7.230108 4.530957 5.380166 4.748018 43 H 6.824802 5.582207 6.726558 8.406935 9.393013 44 H 7.344171 8.397198 3.696317 4.729461 7.238350 45 H 8.043068 6.771861 7.496796 9.374311 11.223508 46 H 5.570221 4.957007 4.419968 6.082480 9.537635 47 H 9.782649 8.574242 8.855718 10.817168 13.327622 48 H 7.892501 7.243436 6.476779 8.145929 11.963057 41 42 43 44 45 41 H 0.000000 42 H 6.270305 0.000000 43 H 10.538326 7.691001 0.000000 44 H 5.901105 4.174042 9.359506 0.000000 45 H 11.715508 9.233857 2.257731 10.081966 0.000000 46 H 8.546765 8.023627 4.805731 7.449095 4.302888 47 H 13.267668 11.113350 4.708618 11.232684 2.452932 48 H 10.588949 10.150358 6.355239 8.957957 4.963597 46 47 48 46 H 0.000000 47 H 4.961717 0.000000 48 H 2.478327 4.310781 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690367 0.0620773 0.0589372 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2513682825 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Methanol, Eps= 32.613000 Eps(inf)= 1.765709 ------------------------------------------------------------------------------ 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-127087.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 365 228. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 594. Error on total polarization charges = 0.01083 SCF Done: E(RB3LYP) = -1795.44360469 A.U. after 1 cycles NFock= 1 Conv=0.42D-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 0.13202094D+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= 32.6130, EpsInf= 1.7657) 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= 32.6130, EpsInf= 1.7657) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 4.73D+02 1.12D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 8.73D+01 2.05D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 1.03D+00 1.78D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 5.26D-03 6.66D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.11D-05 2.56D-04. 124 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.52D-08 1.19D-05. 38 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.42D-11 2.80D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.23D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 885 with 147 vectors. Isotropic polarizability for W= 0.000000 373.37 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 -- -88.92415 -24.72551 -24.71594 -19.15181 -14.43746 Alpha occ. eigenvalues -- -14.37630 -14.34446 -14.34377 -14.33871 -10.28980 Alpha occ. eigenvalues -- -10.28650 -10.27670 -10.26603 -10.26452 -10.24867 Alpha occ. eigenvalues -- -10.24583 -10.24055 -10.23901 -10.23798 -10.22899 Alpha occ. eigenvalues -- -10.22395 -10.21927 -10.21674 -10.21592 -10.21227 Alpha occ. eigenvalues -- -10.20899 -10.20873 -10.20859 -10.20481 -10.20296 Alpha occ. eigenvalues -- -10.18138 -7.98536 -5.94913 -5.94555 -5.94279 Alpha occ. eigenvalues -- -1.23356 -1.22750 -1.09263 -1.03490 -0.97519 Alpha occ. eigenvalues -- -0.91629 -0.91482 -0.87892 -0.87804 -0.85616 Alpha occ. eigenvalues -- -0.82498 -0.80821 -0.79910 -0.77256 -0.76648 Alpha occ. eigenvalues -- -0.76537 -0.74644 -0.72959 -0.67431 -0.65861 Alpha occ. eigenvalues -- -0.64032 -0.63999 -0.63814 -0.62697 -0.60968 Alpha occ. eigenvalues -- -0.60169 -0.58976 -0.56571 -0.56161 -0.54779 Alpha occ. eigenvalues -- -0.54230 -0.53646 -0.51984 -0.51718 -0.49967 Alpha occ. eigenvalues -- -0.49531 -0.48547 -0.47765 -0.47601 -0.46712 Alpha occ. eigenvalues -- -0.46555 -0.45819 -0.45267 -0.44778 -0.44340 Alpha occ. eigenvalues -- -0.43945 -0.43669 -0.43391 -0.43112 -0.42677 Alpha occ. eigenvalues -- -0.41537 -0.40552 -0.40238 -0.39344 -0.38944 Alpha occ. eigenvalues -- -0.37961 -0.37700 -0.37246 -0.36954 -0.36714 Alpha occ. eigenvalues -- -0.36414 -0.36134 -0.35971 -0.35359 -0.34960 Alpha occ. eigenvalues -- -0.33773 -0.32776 -0.30513 -0.29867 -0.29513 Alpha occ. eigenvalues -- -0.29141 -0.28483 -0.27855 -0.27412 -0.27178 Alpha occ. eigenvalues -- -0.26509 -0.25113 -0.23021 Alpha virt. eigenvalues -- -0.06652 -0.03301 -0.01850 -0.01621 -0.00910 Alpha virt. eigenvalues -- -0.00670 0.00896 0.02782 0.03323 0.03849 Alpha virt. eigenvalues -- 0.07633 0.08169 0.09421 0.10121 0.10345 Alpha virt. eigenvalues -- 0.11854 0.12078 0.12250 0.13123 0.13953 Alpha virt. eigenvalues -- 0.14095 0.14366 0.14662 0.14903 0.15906 Alpha virt. eigenvalues -- 0.16421 0.16854 0.16988 0.17482 0.17604 Alpha virt. eigenvalues -- 0.18130 0.19167 0.19309 0.20145 0.20608 Alpha virt. eigenvalues -- 0.20828 0.21533 0.22110 0.22971 0.23675 Alpha virt. eigenvalues -- 0.24290 0.24721 0.25346 0.26095 0.26908 Alpha virt. eigenvalues -- 0.28350 0.29473 0.29575 0.30400 0.31486 Alpha virt. eigenvalues -- 0.32415 0.32602 0.33647 0.34550 0.35849 Alpha virt. eigenvalues -- 0.36671 0.37439 0.37936 0.39418 0.39641 Alpha virt. eigenvalues -- 0.42203 0.42804 0.43811 0.44172 0.47276 Alpha virt. eigenvalues -- 0.47885 0.48925 0.49188 0.49982 0.50689 Alpha virt. eigenvalues -- 0.51095 0.51509 0.51611 0.52178 0.53201 Alpha virt. eigenvalues -- 0.53399 0.53657 0.53806 0.54061 0.55317 Alpha virt. eigenvalues -- 0.55924 0.56147 0.56414 0.57239 0.57423 Alpha virt. eigenvalues -- 0.57873 0.58005 0.58285 0.58703 0.59222 Alpha virt. eigenvalues -- 0.59510 0.59768 0.60638 0.61163 0.61430 Alpha virt. eigenvalues -- 0.62367 0.63391 0.63527 0.64269 0.64509 Alpha virt. eigenvalues -- 0.64613 0.64857 0.64984 0.65323 0.66516 Alpha virt. eigenvalues -- 0.67340 0.68432 0.69821 0.70093 0.71222 Alpha virt. eigenvalues -- 0.71584 0.72632 0.73106 0.73622 0.74744 Alpha virt. eigenvalues -- 0.75864 0.76420 0.77287 0.77338 0.77776 Alpha virt. eigenvalues -- 0.78244 0.78743 0.78840 0.79498 0.79626 Alpha virt. eigenvalues -- 0.80494 0.80819 0.81428 0.81855 0.82474 Alpha virt. eigenvalues -- 0.82735 0.82973 0.83320 0.84398 0.85114 Alpha virt. eigenvalues -- 0.85786 0.85954 0.86580 0.86852 0.87325 Alpha virt. eigenvalues -- 0.87847 0.88330 0.88949 0.89209 0.90542 Alpha virt. eigenvalues -- 0.91440 0.92037 0.93092 0.93749 0.94160 Alpha virt. eigenvalues -- 0.94650 0.95089 0.96324 0.96886 0.97660 Alpha virt. eigenvalues -- 0.97954 0.98559 0.99446 1.00610 1.01324 Alpha virt. eigenvalues -- 1.02626 1.03899 1.04441 1.05972 1.08057 Alpha virt. eigenvalues -- 1.09556 1.10696 1.11611 1.12087 1.13127 Alpha virt. eigenvalues -- 1.13938 1.14533 1.15579 1.16334 1.16732 Alpha virt. eigenvalues -- 1.17715 1.18374 1.20030 1.20955 1.21328 Alpha virt. eigenvalues -- 1.22017 1.22570 1.24788 1.25959 1.26831 Alpha virt. eigenvalues -- 1.27187 1.27629 1.29694 1.29865 1.31401 Alpha virt. eigenvalues -- 1.32018 1.32990 1.33733 1.34674 1.35038 Alpha virt. eigenvalues -- 1.35363 1.36465 1.36820 1.37122 1.37346 Alpha virt. eigenvalues -- 1.37922 1.38411 1.38755 1.39970 1.40555 Alpha virt. eigenvalues -- 1.41628 1.42614 1.43038 1.43649 1.44988 Alpha virt. eigenvalues -- 1.45736 1.46618 1.47427 1.48213 1.49093 Alpha virt. eigenvalues -- 1.50605 1.51170 1.52263 1.52601 1.54247 Alpha virt. eigenvalues -- 1.55657 1.57252 1.58892 1.61681 1.62553 Alpha virt. eigenvalues -- 1.63864 1.65292 1.67083 1.67747 1.69760 Alpha virt. eigenvalues -- 1.71180 1.72115 1.73874 1.74079 1.74707 Alpha virt. eigenvalues -- 1.75531 1.75880 1.76827 1.77003 1.78520 Alpha virt. eigenvalues -- 1.79129 1.79918 1.80178 1.80734 1.81133 Alpha virt. eigenvalues -- 1.81440 1.82314 1.83933 1.84278 1.84978 Alpha virt. eigenvalues -- 1.85982 1.87124 1.88227 1.88929 1.89779 Alpha virt. eigenvalues -- 1.90646 1.91124 1.91236 1.92409 1.92572 Alpha virt. eigenvalues -- 1.93065 1.93220 1.93997 1.94694 1.95390 Alpha virt. eigenvalues -- 1.96232 1.96291 1.96985 1.97219 1.98889 Alpha virt. eigenvalues -- 1.99266 2.00082 2.02025 2.02627 2.04001 Alpha virt. eigenvalues -- 2.04590 2.05169 2.05571 2.06109 2.07120 Alpha virt. eigenvalues -- 2.07280 2.08724 2.09774 2.10463 2.11214 Alpha virt. eigenvalues -- 2.11458 2.12138 2.13484 2.14360 2.14909 Alpha virt. eigenvalues -- 2.16190 2.16959 2.18526 2.19895 2.21235 Alpha virt. eigenvalues -- 2.21886 2.23113 2.23649 2.24888 2.25076 Alpha virt. eigenvalues -- 2.26069 2.26445 2.26990 2.27221 2.29236 Alpha virt. eigenvalues -- 2.29304 2.30007 2.30329 2.31028 2.32182 Alpha virt. eigenvalues -- 2.33614 2.34276 2.35149 2.36268 2.37216 Alpha virt. eigenvalues -- 2.37739 2.38947 2.39718 2.40047 2.40399 Alpha virt. eigenvalues -- 2.41089 2.43166 2.44613 2.45046 2.46037 Alpha virt. eigenvalues -- 2.47118 2.47977 2.48220 2.49104 2.49353 Alpha virt. eigenvalues -- 2.49653 2.51665 2.52427 2.53278 2.55037 Alpha virt. eigenvalues -- 2.56101 2.56358 2.57114 2.57627 2.57928 Alpha virt. eigenvalues -- 2.58200 2.58898 2.59275 2.60167 2.60483 Alpha virt. eigenvalues -- 2.60960 2.63103 2.64031 2.64860 2.65249 Alpha virt. eigenvalues -- 2.66917 2.67504 2.68017 2.68094 2.69334 Alpha virt. eigenvalues -- 2.70770 2.72019 2.74191 2.74760 2.75272 Alpha virt. eigenvalues -- 2.76188 2.77667 2.78313 2.79332 2.81204 Alpha virt. eigenvalues -- 2.81985 2.82932 2.83162 2.85899 2.87889 Alpha virt. eigenvalues -- 2.88925 2.90407 2.90561 2.92545 2.93243 Alpha virt. eigenvalues -- 2.95092 2.96920 3.00048 3.02823 3.04092 Alpha virt. eigenvalues -- 3.05105 3.05515 3.07371 3.09119 3.11674 Alpha virt. eigenvalues -- 3.12485 3.17092 3.17711 3.18760 3.18979 Alpha virt. eigenvalues -- 3.22768 3.24879 3.25330 3.29904 3.31104 Alpha virt. eigenvalues -- 3.34484 3.35439 3.38110 3.39450 3.44559 Alpha virt. eigenvalues -- 3.45802 3.46559 3.46933 3.48666 3.50946 Alpha virt. eigenvalues -- 3.53204 3.54636 3.55775 3.76777 3.77513 Alpha virt. eigenvalues -- 3.82310 3.94793 4.00733 4.04052 4.04736 Alpha virt. eigenvalues -- 4.06942 4.08643 4.12175 4.13124 4.14089 Alpha virt. eigenvalues -- 4.14673 4.17238 4.20330 4.26527 4.29940 Alpha virt. eigenvalues -- 4.33388 4.35712 4.39454 4.41347 4.41516 Alpha virt. eigenvalues -- 4.42437 4.46360 4.50721 4.56590 4.62325 Alpha virt. eigenvalues -- 4.62501 4.73485 4.83958 4.89246 5.26727 Alpha virt. eigenvalues -- 5.63698 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.390341 -0.000077 -0.000000 -0.000013 0.000015 -0.084229 2 F -0.000077 9.101814 -0.000001 0.000014 -0.000324 -0.000000 3 F -0.000000 -0.000001 9.086277 0.000000 -0.000000 -0.000000 4 O -0.000013 0.000014 0.000000 8.233381 -0.005136 0.003522 5 N 0.000015 -0.000324 -0.000000 -0.005136 6.700494 0.000009 6 N -0.084229 -0.000000 -0.000000 0.003522 0.000009 6.916118 7 N -0.000001 -0.000002 -0.000000 -0.018299 0.259594 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.074040 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001435 0.001045 0.000000 0.218606 -0.034013 -0.003114 11 C -0.060318 -0.006968 -0.000000 -0.059392 0.003313 -0.058940 12 C 0.002247 -0.004349 -0.000000 -0.041026 0.238419 -0.003391 13 C -0.000145 -0.057922 0.000030 -0.050696 -0.006420 0.000053 14 C 0.003002 0.000085 -0.000000 -0.003314 -0.000069 -0.006543 15 C 0.283845 0.000013 0.000000 -0.003060 0.000288 0.437070 16 C -0.000071 0.271465 0.003292 0.002982 -0.000396 0.000000 17 C 0.000004 0.002876 0.003103 -0.007091 0.001099 0.000001 18 C -0.075971 0.000000 -0.000000 0.000310 -0.000004 0.406210 19 C -0.000001 -0.037148 -0.037760 -0.000054 -0.000041 0.000000 20 C -0.000000 -0.000005 -0.041402 0.000906 -0.000001 0.000000 21 C -0.000001 -0.000016 0.000000 -0.000209 0.390188 -0.000000 22 C 0.307882 0.000000 0.000000 -0.000009 -0.000000 -0.108698 23 C -0.000000 0.002470 0.289455 -0.000013 0.000011 0.000000 24 C 0.004257 0.000000 0.000000 0.000012 -0.000000 -0.062299 25 C 0.000000 -0.000000 0.000000 0.000285 -0.099948 -0.000000 26 C 0.000294 0.000000 0.000000 0.000000 0.000000 0.005120 27 C 0.000138 -0.000000 0.000000 -0.000054 0.000000 -0.010477 28 C -0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000109 29 C 0.000018 -0.000000 0.000000 -0.000000 0.000000 0.000790 30 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000011 31 C -0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 32 H -0.001270 0.015372 0.000000 0.003239 -0.000005 0.003937 33 H -0.001002 0.000142 0.000000 -0.000381 -0.036485 0.002443 34 H 0.001291 0.013669 0.000000 0.003432 -0.032570 0.000139 35 H 0.000252 -0.000002 -0.000000 0.007865 -0.000001 0.007135 36 H -0.000197 0.000007 0.000000 -0.000301 -0.000001 0.000277 37 H 0.001341 -0.000000 0.000000 0.000196 0.000001 -0.000336 38 H 0.000014 0.000002 0.000000 0.280552 -0.008311 0.000031 39 H 0.000000 -0.000020 -0.000022 0.021344 0.000055 -0.000000 40 H 0.000000 -0.000464 -0.001781 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001115 0.000003 -0.000001 0.000000 42 H -0.000000 0.000190 0.000000 0.000002 -0.041745 -0.000000 43 H -0.030810 0.000000 -0.000000 -0.000000 0.000000 0.004499 44 H 0.000000 -0.000000 0.000000 0.000004 0.005185 -0.000000 45 H -0.000021 0.000000 0.000000 0.000000 -0.000000 -0.000009 46 H 0.000146 -0.000000 -0.000000 0.000241 -0.000000 0.019053 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 -0.001435 -0.060318 0.002247 2 F -0.000002 0.000001 0.000000 0.001045 -0.006968 -0.004349 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018299 -0.000016 -0.000000 0.218606 -0.059392 -0.041026 5 N 0.259594 -0.074040 0.000000 -0.034013 0.003313 0.238419 6 N 0.000003 0.000000 -0.000000 -0.003114 -0.058940 -0.003391 7 N 6.828376 -0.060945 0.000000 -0.000458 -0.000029 -0.053114 8 N -0.060945 6.749288 0.000000 -0.000169 0.000001 0.005114 9 N 0.000000 0.000000 6.736648 -0.000000 0.000000 0.000000 10 C -0.000458 -0.000169 -0.000000 4.918131 0.344605 0.331959 11 C -0.000029 0.000001 0.000000 0.344605 5.086012 -0.047120 12 C -0.053114 0.005114 0.000000 0.331959 -0.047120 5.016735 13 C -0.000898 -0.000295 -0.000000 0.276879 -0.058092 -0.061683 14 C -0.000001 -0.000000 -0.000000 -0.037945 0.360596 0.004796 15 C -0.000016 -0.000000 0.000000 -0.033283 0.321160 -0.008095 16 C -0.000028 -0.000029 0.000000 -0.051545 -0.000563 -0.004677 17 C 0.000636 -0.000075 -0.000000 -0.040613 -0.002774 0.003286 18 C 0.000000 -0.000000 -0.000000 0.000235 0.003975 -0.000102 19 C 0.000001 -0.000000 0.000000 0.005405 0.000022 -0.000175 20 C -0.000031 0.000003 0.000000 0.005826 -0.000051 -0.000111 21 C -0.099402 0.500880 0.000000 -0.000885 -0.000034 -0.035728 22 C 0.000000 -0.000000 -0.000000 0.000018 0.002500 -0.000144 23 C 0.000001 -0.000000 0.000000 -0.000129 0.000003 0.000008 24 C 0.000000 0.000000 0.000013 -0.000003 -0.000138 0.000010 25 C 0.450255 0.451725 -0.000000 0.000408 0.000007 0.008348 26 C 0.000000 0.000000 -0.000097 -0.000000 0.000002 0.000000 27 C -0.000000 -0.000000 -0.000096 -0.000002 -0.000013 -0.000001 28 C 0.000000 -0.000000 -0.000080 -0.000000 -0.000000 -0.000000 29 C 0.000000 -0.000000 -0.000066 0.000000 -0.000000 -0.000000 30 C 0.000000 0.000000 -0.103705 0.000000 0.000000 -0.000000 31 C -0.000000 -0.000000 0.900383 0.000000 0.000000 0.000000 32 H 0.000006 -0.000000 -0.000000 -0.033409 0.369556 -0.004662 33 H 0.000155 -0.000202 -0.000000 -0.035350 -0.010096 0.370454 34 H 0.003906 0.000212 0.000000 -0.023669 -0.002184 0.361130 35 H 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-0.070880 13 C 0.030838 14 C -0.312877 15 C 0.065030 16 C 0.318349 17 C -0.130208 18 C 0.256045 19 C -0.193298 20 C -0.144389 21 C 0.285416 22 C -0.339768 23 C 0.355160 24 C 0.096237 25 C 0.230283 26 C -0.135466 27 C -0.125144 28 C -0.093020 29 C -0.087019 30 C 0.091157 31 C 0.253608 32 H 0.126993 33 H 0.165287 34 H 0.154978 35 H 0.133477 36 H 0.117000 37 H 0.116513 38 H 0.334498 39 H 0.122617 40 H 0.137468 41 H 0.124851 42 H 0.167152 43 H 0.167108 44 H 0.142492 45 H 0.119520 46 H 0.125457 47 H 0.131644 48 H 0.130446 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.260478 2 F -0.301866 3 F -0.300076 4 O -0.253333 5 N -0.259160 6 N -0.468253 7 N -0.324391 8 N -0.499282 9 N -0.534111 10 C 0.245677 11 C 0.028253 12 C 0.249385 13 C 0.030838 14 C 0.054113 15 C 0.065030 16 C 0.318349 17 C -0.007591 18 C 0.256045 19 C -0.055830 20 C -0.019538 21 C 0.452568 22 C -0.172659 23 C 0.355160 24 C 0.096237 25 C 0.372775 26 C -0.015946 27 C 0.000313 28 C 0.038625 29 C 0.043426 30 C 0.091157 31 C 0.253608 APT charges: 1 1 S -0.236793 2 F -0.666484 3 F -0.705203 4 O -0.908454 5 N -0.338873 6 N -0.676908 7 N -0.431309 8 N -0.636849 9 N -0.640071 10 C 0.720195 11 C 0.075235 12 C 0.321986 13 C -0.263503 14 C 0.019888 15 C 0.511882 16 C 0.731614 17 C 0.048658 18 C 0.079867 19 C -0.261379 20 C -0.198709 21 C 0.411725 22 C -0.012947 23 C 0.834707 24 C 0.425844 25 C 0.334856 26 C -0.226311 27 C -0.253211 28 C 0.105246 29 C 0.134805 30 C -0.199340 31 C 0.549034 32 H -0.000639 33 H -0.022323 34 H 0.053500 35 H 0.023815 36 H -0.015621 37 H -0.022824 38 H 0.505965 39 H 0.104976 40 H 0.099013 41 H 0.065097 42 H 0.111563 43 H 0.118372 44 H 0.073454 45 H 0.052663 46 H 0.098856 47 H 0.053647 48 H 0.051286 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.236793 2 F -0.666484 3 F -0.705203 4 O -0.402489 5 N -0.338873 6 N -0.676908 7 N -0.431309 8 N -0.636849 9 N -0.640071 10 C 0.720195 11 C 0.074596 12 C 0.353164 13 C -0.263503 14 C 0.005256 15 C 0.511882 16 C 0.731614 17 C 0.153634 18 C 0.079867 19 C -0.162366 20 C -0.133612 21 C 0.523288 22 C 0.105425 23 C 0.834707 24 C 0.425844 25 C 0.408311 26 C -0.173648 27 C -0.154355 28 C 0.158893 29 C 0.186092 30 C -0.199340 31 C 0.549034 Electronic spatial extent (au): = 17590.6070 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4409 Y= -3.4231 Z= 5.4500 Tot= 8.4275 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.8069 YY= -190.6576 ZZ= -167.0057 XY= -5.9607 XZ= 25.9407 YZ= -5.6388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.3168 YY= 12.8325 ZZ= 36.4843 XY= -5.9607 XZ= 25.9407 YZ= -5.6388 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -635.5175 YYY= 6.3645 ZZZ= -37.0178 XYY= 13.2722 XXY= -144.7832 XXZ= 229.6764 XZZ= -28.1441 YZZ= 15.4202 YYZ= -36.4386 XYZ= 25.6804 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26002.2990 YYYY= -3114.2226 ZZZZ= -1955.2612 XXXY= -793.1693 XXXZ= 1672.8589 YYYX= 360.9418 YYYZ= 37.0064 ZZZX= 26.5683 ZZZY= 151.7343 XXYY= -3941.3594 XXZZ= -3420.6445 YYZZ= -830.8001 XXYZ= 104.9390 YYXZ= 59.1618 ZZXY= -56.1471 N-N= 3.075251368283D+03 E-N=-1.035136525174D+04 KE= 1.781548807218D+03 Exact polarizability: 504.475 51.450 239.365 -41.216 -67.197 376.272 Approx polarizability: 570.900 59.408 282.454 -56.938 -90.704 493.846 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 --- -3.6992 -0.9675 -0.0015 -0.0014 -0.0012 7.3048 Low frequencies --- 10.5986 14.6736 22.7038 Diagonal vibrational polarizability: 70.3909927 192.5061658 77.7543804 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 -- 10.4739 14.5448 22.6441 Red. masses -- 5.9382 4.9280 7.7686 Frc consts -- 0.0004 0.0006 0.0023 IR Inten -- 0.4101 0.2541 0.4148 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.10 -0.01 -0.01 -0.09 -0.05 -0.03 0.03 -0.10 2 9 0.02 0.06 0.04 0.03 0.01 0.01 0.10 0.02 0.02 3 9 -0.03 0.05 0.09 -0.04 0.06 0.10 -0.06 -0.07 0.20 4 8 -0.00 -0.08 -0.05 -0.02 -0.04 -0.05 -0.07 0.06 -0.11 5 7 0.07 -0.00 -0.08 0.05 -0.01 -0.03 -0.04 0.02 -0.05 6 7 -0.02 -0.03 0.01 -0.01 -0.02 -0.02 0.03 0.05 -0.07 7 7 0.07 -0.04 -0.10 0.04 -0.02 -0.04 -0.13 0.03 -0.07 8 7 0.11 0.03 -0.11 0.08 0.01 -0.01 -0.10 -0.03 0.02 9 7 -0.06 0.18 0.07 -0.01 0.10 0.08 0.17 -0.13 0.17 10 6 0.01 -0.04 -0.02 0.00 -0.02 -0.03 -0.01 0.04 -0.08 11 6 -0.02 -0.04 0.00 -0.01 -0.03 -0.04 0.02 0.05 -0.12 12 6 0.05 -0.01 -0.05 0.04 -0.02 -0.04 0.02 0.04 -0.09 13 6 -0.00 -0.01 0.01 -0.01 -0.00 -0.00 -0.03 0.01 -0.01 14 6 -0.03 -0.06 0.02 -0.02 -0.02 -0.05 0.05 0.09 -0.15 15 6 -0.01 -0.05 -0.00 -0.01 -0.05 -0.04 0.01 0.05 -0.10 16 6 0.00 0.03 0.04 0.01 0.01 0.02 0.03 -0.00 0.04 17 6 -0.02 -0.04 0.01 -0.04 -0.00 0.01 -0.10 -0.01 0.01 18 6 -0.01 -0.05 0.00 -0.01 -0.03 -0.02 0.01 0.04 -0.04 19 6 -0.01 0.06 0.06 -0.00 0.04 0.06 0.02 -0.03 0.11 20 6 -0.03 -0.02 0.04 -0.05 0.02 0.04 -0.11 -0.04 0.08 21 6 0.09 0.04 -0.08 0.08 0.00 -0.02 -0.02 -0.02 0.01 22 6 -0.01 -0.09 -0.01 -0.02 -0.06 -0.03 -0.02 0.03 -0.05 23 6 -0.02 0.03 0.06 -0.03 0.04 0.07 -0.05 -0.05 0.13 24 6 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.04 0.01 -0.00 25 6 0.10 -0.02 -0.12 0.06 -0.01 -0.03 -0.17 -0.01 -0.03 26 6 0.01 -0.17 -0.04 -0.06 0.22 0.08 0.02 -0.07 0.02 27 6 -0.06 0.18 0.07 0.03 -0.18 -0.05 0.09 0.06 0.02 28 6 -0.00 -0.12 -0.02 -0.06 0.24 0.10 0.05 -0.11 0.07 29 6 -0.07 0.23 0.08 0.03 -0.16 -0.03 0.12 0.03 0.06 30 6 -0.04 0.08 0.04 -0.01 0.05 0.04 0.10 -0.06 0.08 31 6 -0.05 0.13 0.05 -0.01 0.08 0.06 0.13 -0.10 0.13 32 1 -0.02 -0.02 0.01 -0.01 -0.03 -0.05 0.03 0.01 -0.14 33 1 0.06 -0.03 -0.08 0.05 -0.04 -0.07 0.03 0.08 -0.15 34 1 0.05 0.03 -0.04 0.06 -0.01 -0.03 0.09 0.03 -0.06 35 1 -0.02 -0.09 0.01 -0.01 -0.03 -0.05 0.05 0.12 -0.13 36 1 -0.03 -0.05 0.02 -0.02 -0.01 -0.06 0.06 0.09 -0.17 37 1 -0.05 -0.06 0.04 -0.03 -0.03 -0.06 0.05 0.08 -0.18 38 1 0.02 -0.08 -0.07 -0.00 -0.04 -0.05 -0.11 0.05 -0.11 39 1 -0.03 -0.08 -0.01 -0.05 -0.02 -0.01 -0.14 0.00 -0.02 40 1 -0.00 0.09 0.09 0.01 0.05 0.07 0.07 -0.04 0.15 41 1 -0.04 -0.04 0.04 -0.07 0.02 0.05 -0.16 -0.05 0.10 42 1 0.10 0.07 -0.07 0.09 0.01 -0.01 0.05 -0.03 0.04 43 1 -0.00 -0.10 -0.01 -0.02 -0.09 -0.03 -0.04 0.02 -0.04 44 1 0.10 -0.04 -0.14 0.06 -0.01 -0.03 -0.25 -0.01 -0.03 45 1 0.04 -0.34 -0.09 -0.10 0.38 0.13 -0.02 -0.12 0.01 46 1 -0.08 0.30 0.11 0.07 -0.34 -0.11 0.10 0.13 -0.00 47 1 0.02 -0.24 -0.06 -0.10 0.41 0.16 0.04 -0.17 0.09 48 1 -0.10 0.39 0.13 0.07 -0.30 -0.08 0.15 0.07 0.07 4 5 6 A A A Frequencies -- 36.8997 40.9557 49.1764 Red. masses -- 9.3503 7.6816 7.4485 Frc consts -- 0.0075 0.0076 0.0106 IR Inten -- 0.2321 1.9028 0.3215 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.01 0.04 0.03 -0.14 -0.02 -0.07 0.22 0.03 2 9 0.02 -0.01 -0.01 -0.05 0.34 0.07 -0.01 0.08 -0.01 3 9 -0.03 0.37 0.03 0.07 -0.12 -0.07 -0.01 0.06 -0.02 4 8 0.07 -0.06 0.01 0.03 0.04 0.00 0.01 -0.08 -0.06 5 7 -0.05 -0.08 -0.01 -0.01 0.04 0.02 0.04 -0.08 0.01 6 7 0.04 -0.04 0.02 -0.00 0.03 0.02 0.01 -0.14 -0.06 7 7 -0.13 -0.09 -0.04 -0.16 0.01 -0.04 -0.11 -0.11 -0.04 8 7 -0.26 -0.24 -0.10 -0.09 -0.02 0.09 0.16 0.01 0.25 9 7 0.00 0.05 -0.02 -0.02 0.05 -0.01 -0.02 0.08 0.04 10 6 0.05 -0.05 0.01 0.02 0.06 0.01 0.01 -0.07 -0.05 11 6 0.04 -0.04 0.03 -0.01 0.05 0.02 0.00 -0.08 -0.05 12 6 0.03 -0.03 -0.00 0.05 0.07 -0.01 0.06 -0.08 -0.05 13 6 0.05 -0.02 -0.00 0.02 0.06 0.00 0.01 -0.05 -0.04 14 6 0.04 -0.07 0.05 -0.04 0.02 0.04 0.01 -0.08 -0.05 15 6 0.04 -0.03 0.03 0.00 0.00 0.01 -0.01 -0.05 -0.04 16 6 0.02 0.04 -0.00 -0.01 0.18 0.02 -0.01 0.03 -0.02 17 6 0.05 0.03 0.00 0.07 -0.11 -0.04 0.02 -0.10 -0.06 18 6 0.04 -0.02 0.02 0.02 -0.06 -0.01 -0.02 0.00 -0.02 19 6 -0.00 0.16 0.01 0.00 0.13 0.00 -0.02 0.07 -0.01 20 6 0.03 0.15 0.01 0.09 -0.17 -0.07 0.02 -0.07 -0.05 21 6 -0.14 -0.17 -0.05 0.02 0.02 0.10 0.20 -0.01 0.19 22 6 0.05 0.01 0.03 0.04 -0.17 -0.03 -0.07 0.21 0.03 23 6 0.00 0.22 0.02 0.06 -0.05 -0.05 -0.00 0.02 -0.03 24 6 0.04 -0.02 0.01 0.01 -0.05 -0.01 -0.01 -0.03 -0.02 25 6 -0.25 -0.18 -0.09 -0.20 -0.02 0.01 -0.03 -0.05 0.10 26 6 0.04 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.04 -0.02 27 6 0.03 -0.02 0.01 0.01 -0.06 -0.01 -0.01 -0.02 -0.02 28 6 0.04 0.01 -0.01 0.00 0.01 -0.00 -0.01 -0.03 -0.01 29 6 0.02 -0.00 -0.00 -0.00 -0.04 -0.01 -0.01 -0.00 -0.01 30 6 0.02 0.01 -0.01 -0.00 -0.01 -0.01 -0.01 -0.00 0.00 31 6 0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.02 0.04 0.02 32 1 0.04 -0.03 0.04 -0.02 0.08 0.03 -0.01 -0.07 -0.05 33 1 0.02 0.03 -0.04 0.06 0.11 -0.08 0.07 -0.08 -0.11 34 1 0.07 -0.04 0.01 0.13 0.07 0.02 0.12 -0.09 -0.03 35 1 0.04 -0.08 0.04 -0.04 -0.01 0.03 0.02 -0.09 -0.04 36 1 0.04 -0.07 0.05 -0.04 0.03 0.05 0.01 -0.07 -0.06 37 1 0.03 -0.06 0.07 -0.05 0.02 0.06 -0.00 -0.08 -0.04 38 1 0.02 -0.07 -0.02 -0.04 0.02 -0.05 -0.04 -0.09 -0.08 39 1 0.07 -0.01 -0.00 0.10 -0.21 -0.06 0.04 -0.17 -0.07 40 1 -0.02 0.21 0.01 -0.02 0.23 0.02 -0.03 0.14 0.00 41 1 0.04 0.19 0.02 0.13 -0.32 -0.11 0.03 -0.11 -0.06 42 1 -0.10 -0.18 -0.04 0.13 0.04 0.15 0.35 0.02 0.27 43 1 0.05 0.03 0.03 0.06 -0.26 -0.06 -0.10 0.36 0.07 44 1 -0.34 -0.21 -0.12 -0.31 -0.05 -0.02 -0.12 -0.06 0.09 45 1 0.05 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.07 -0.03 46 1 0.02 -0.02 0.01 0.01 -0.09 -0.01 -0.01 -0.01 -0.02 47 1 0.04 0.01 -0.02 -0.00 0.04 0.00 -0.02 -0.04 -0.00 48 1 0.01 -0.00 -0.00 -0.00 -0.06 -0.02 -0.00 0.01 -0.00 7 8 9 A A A Frequencies -- 56.4025 66.4584 71.9562 Red. masses -- 9.1631 6.2220 7.2249 Frc consts -- 0.0172 0.0162 0.0220 IR Inten -- 1.2557 0.3855 0.6406 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.15 0.02 -0.04 0.04 -0.03 0.12 -0.02 -0.04 2 9 -0.01 0.01 0.03 -0.02 0.18 0.05 -0.17 0.01 0.03 3 9 0.01 -0.08 0.00 0.00 -0.01 0.03 -0.09 0.10 -0.06 4 8 -0.01 0.05 0.04 -0.00 -0.00 -0.01 -0.07 -0.06 0.06 5 7 -0.02 0.05 0.02 0.07 -0.05 0.05 -0.07 -0.03 0.01 6 7 0.02 -0.14 -0.07 -0.01 -0.03 -0.04 -0.01 0.06 -0.06 7 7 0.08 0.08 0.06 0.25 0.09 0.19 -0.01 -0.05 0.02 8 7 -0.10 -0.01 -0.10 -0.09 -0.17 -0.06 0.07 0.08 0.01 9 7 -0.02 0.38 0.19 0.02 -0.08 0.00 0.21 -0.05 0.18 10 6 -0.02 0.05 0.04 0.01 -0.03 -0.01 -0.07 -0.06 0.05 11 6 -0.02 0.04 0.03 -0.00 -0.05 -0.06 -0.02 -0.02 0.09 12 6 -0.03 0.05 0.04 0.05 -0.06 0.01 -0.12 -0.05 0.05 13 6 -0.02 0.05 0.03 0.00 -0.00 0.00 -0.07 -0.08 0.03 14 6 -0.08 0.03 0.03 0.00 -0.01 -0.09 -0.09 -0.10 0.15 15 6 0.00 0.01 -0.02 -0.01 -0.04 -0.05 0.02 0.03 -0.01 16 6 -0.01 0.01 0.03 -0.01 0.09 0.03 -0.12 -0.01 0.01 17 6 -0.02 0.06 0.04 0.02 -0.10 -0.02 -0.02 -0.13 0.00 18 6 0.04 -0.15 -0.08 -0.03 0.04 -0.02 0.03 0.05 -0.11 19 6 0.00 -0.03 0.01 -0.01 0.10 0.04 -0.12 0.05 -0.01 20 6 -0.01 0.02 0.03 0.02 -0.11 -0.01 -0.02 -0.08 -0.03 21 6 -0.12 -0.01 -0.08 -0.14 -0.20 -0.10 -0.02 0.05 0.01 22 6 0.02 -0.01 -0.05 -0.05 0.09 -0.01 0.09 0.01 -0.11 23 6 0.00 -0.03 0.01 0.00 -0.01 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.22 -0.10 -0.03 0.05 -0.01 0.03 0.06 -0.10 25 6 0.02 0.04 -0.01 0.15 0.01 0.12 0.07 0.01 0.02 26 6 0.04 -0.21 -0.08 -0.03 0.04 -0.00 0.01 0.04 -0.06 27 6 0.08 -0.24 -0.10 -0.02 0.06 -0.00 0.09 0.07 -0.10 28 6 0.03 -0.12 -0.03 -0.03 0.03 0.01 0.04 0.03 -0.01 29 6 0.07 -0.15 -0.06 -0.01 0.05 0.00 0.12 0.06 -0.05 30 6 0.04 -0.06 -0.01 -0.01 0.02 0.00 0.09 0.03 -0.01 31 6 0.01 0.16 0.08 0.00 -0.03 0.00 0.14 -0.00 0.07 32 1 -0.01 0.06 0.05 -0.01 -0.06 -0.07 0.03 0.02 0.16 33 1 -0.03 0.05 0.07 0.05 -0.07 -0.01 -0.12 -0.06 0.10 34 1 -0.05 0.05 0.03 0.07 -0.08 0.01 -0.17 -0.03 0.03 35 1 -0.11 0.02 -0.00 0.01 0.01 -0.07 -0.17 -0.13 0.06 36 1 -0.10 0.03 0.07 0.00 0.01 -0.10 -0.12 -0.17 0.25 37 1 -0.08 0.03 0.02 -0.00 -0.02 -0.11 -0.02 -0.06 0.18 38 1 0.02 0.06 0.06 0.07 0.02 0.05 -0.07 -0.06 0.05 39 1 -0.02 0.09 0.05 0.03 -0.17 -0.04 0.01 -0.19 0.01 40 1 0.01 -0.07 0.01 -0.03 0.18 0.06 -0.16 0.12 -0.02 41 1 -0.01 0.03 0.03 0.03 -0.19 -0.03 0.02 -0.11 -0.05 42 1 -0.21 -0.04 -0.14 -0.31 -0.33 -0.23 -0.06 0.08 0.01 43 1 0.02 0.03 -0.04 -0.06 0.15 0.01 0.13 -0.01 -0.14 44 1 0.08 0.06 0.00 0.25 0.10 0.20 0.13 0.02 0.02 45 1 0.03 -0.23 -0.08 -0.04 0.03 -0.00 -0.03 0.04 -0.07 46 1 0.09 -0.27 -0.13 -0.02 0.07 -0.01 0.11 0.09 -0.13 47 1 0.01 -0.07 -0.00 -0.03 0.01 0.01 0.01 0.01 0.02 48 1 0.08 -0.13 -0.05 -0.00 0.05 0.00 0.16 0.06 -0.05 10 11 12 A A A Frequencies -- 95.5377 123.5842 138.1838 Red. masses -- 5.7961 4.2231 7.9353 Frc consts -- 0.0312 0.0380 0.0893 IR Inten -- 3.3080 3.6423 7.2637 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.04 0.05 2 9 -0.02 -0.01 -0.03 0.09 -0.02 -0.07 0.12 -0.05 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.00 0.05 0.05 0.10 0.07 4 8 -0.06 0.03 -0.05 0.02 -0.07 -0.12 0.07 0.04 0.05 5 7 -0.10 -0.01 -0.05 -0.02 0.02 -0.07 -0.05 0.01 -0.01 6 7 0.05 0.08 0.07 -0.02 0.03 0.02 -0.09 0.07 0.05 7 7 -0.01 0.06 0.02 0.00 0.15 0.02 -0.03 0.00 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.01 0.12 0.00 0.05 -0.01 9 7 -0.09 0.12 -0.13 0.01 -0.00 0.03 0.09 -0.02 0.39 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.04 0.01 0.02 11 6 0.06 0.03 -0.04 -0.02 0.02 0.06 0.01 -0.00 0.01 12 6 -0.11 -0.01 -0.04 0.04 0.04 -0.13 -0.04 0.02 0.03 13 6 -0.02 -0.11 -0.06 0.02 0.00 -0.08 0.07 -0.04 -0.02 14 6 0.21 0.07 -0.06 -0.09 -0.17 0.21 0.14 0.08 -0.05 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.05 0.01 0.07 16 6 -0.03 -0.03 -0.03 0.05 -0.02 -0.06 0.09 -0.03 -0.01 17 6 -0.02 -0.19 -0.07 -0.02 0.02 -0.06 0.09 -0.11 -0.04 18 6 0.05 -0.00 0.08 -0.00 0.00 0.00 -0.07 0.06 0.00 19 6 -0.05 0.04 0.01 0.05 -0.03 -0.02 0.08 0.00 0.02 20 6 -0.04 -0.15 -0.04 -0.03 0.02 -0.02 0.09 -0.11 -0.02 21 6 -0.08 0.01 -0.03 -0.04 -0.08 -0.01 -0.03 0.04 -0.01 22 6 0.03 -0.06 0.06 0.01 -0.02 -0.00 -0.01 0.03 0.00 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.08 -0.01 0.02 24 6 0.06 -0.04 0.07 -0.01 0.00 -0.00 -0.11 0.04 -0.08 25 6 0.07 0.11 0.07 -0.01 0.14 0.13 0.00 0.03 -0.00 26 6 0.08 -0.05 0.04 -0.01 0.00 -0.00 -0.10 0.01 -0.11 27 6 0.04 -0.07 0.06 -0.01 -0.00 -0.00 -0.14 -0.01 -0.10 28 6 0.07 -0.05 0.01 -0.01 -0.00 -0.00 -0.12 -0.04 -0.15 29 6 0.02 -0.08 0.03 -0.01 -0.00 -0.01 -0.15 -0.05 -0.15 30 6 0.04 -0.05 0.01 -0.01 -0.00 -0.01 -0.14 -0.05 -0.16 31 6 -0.01 0.02 -0.05 -0.01 -0.00 0.01 -0.07 -0.03 0.00 32 1 0.05 -0.04 -0.08 -0.03 0.15 0.12 -0.04 -0.05 -0.06 33 1 -0.12 0.00 0.00 0.04 0.08 -0.20 -0.05 0.04 0.07 34 1 -0.13 -0.03 -0.07 0.12 0.04 -0.10 -0.07 0.01 0.01 35 1 0.24 0.15 -0.00 -0.11 -0.32 0.11 0.23 0.14 0.06 36 1 0.25 0.02 -0.14 -0.11 -0.21 0.28 0.19 0.10 -0.18 37 1 0.25 0.09 -0.07 -0.11 -0.13 0.35 0.11 0.06 -0.07 38 1 -0.08 0.03 -0.03 0.06 -0.07 -0.15 0.03 0.03 0.04 39 1 -0.01 -0.26 -0.10 -0.05 0.03 -0.08 0.10 -0.15 -0.05 40 1 -0.06 0.14 0.04 0.07 -0.04 0.00 0.08 0.05 0.04 41 1 -0.04 -0.20 -0.05 -0.07 0.04 -0.00 0.08 -0.15 -0.02 42 1 -0.14 -0.03 -0.07 -0.05 -0.20 -0.07 -0.05 0.05 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.02 0.01 -0.02 44 1 0.15 0.17 0.13 -0.01 0.23 0.23 0.03 0.03 -0.00 45 1 0.11 -0.04 0.05 -0.01 0.00 -0.00 -0.08 0.03 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 -0.00 -0.16 -0.01 -0.07 47 1 0.09 -0.04 -0.01 -0.01 -0.00 -0.01 -0.10 -0.04 -0.18 48 1 -0.00 -0.08 0.03 -0.01 -0.00 -0.01 -0.16 -0.07 -0.15 13 14 15 A A A Frequencies -- 144.7095 162.3571 185.1648 Red. masses -- 7.9956 6.3219 6.9951 Frc consts -- 0.0986 0.0982 0.1413 IR Inten -- 6.9180 3.6894 1.8796 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.06 0.02 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.10 0.05 0.01 -0.10 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.04 -0.10 -0.07 -0.05 -0.08 -0.05 -0.03 0.15 -0.06 4 8 -0.07 -0.07 -0.08 -0.06 -0.05 -0.07 -0.11 0.04 -0.06 5 7 0.14 -0.03 0.02 0.03 -0.00 -0.04 0.26 0.15 0.06 6 7 -0.05 0.26 0.10 0.04 -0.13 0.05 -0.01 0.03 -0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.11 0.15 0.00 8 7 0.02 -0.13 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.02 9 7 -0.01 0.21 0.10 0.12 -0.16 0.11 -0.01 -0.04 0.00 10 6 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.01 0.04 0.00 0.00 -0.01 0.08 0.02 12 6 0.11 -0.04 -0.04 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.06 0.04 0.02 -0.05 0.01 0.00 -0.03 -0.01 0.08 14 6 0.14 -0.00 0.02 0.21 0.07 -0.04 -0.05 0.07 0.03 15 6 -0.01 0.10 0.06 0.02 -0.00 0.09 -0.01 0.06 0.00 16 6 -0.08 0.03 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.08 0.13 0.03 -0.08 0.09 0.02 0.04 -0.15 0.04 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 -0.06 -0.02 20 6 -0.08 0.13 0.02 -0.08 0.11 0.02 0.07 -0.20 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.04 -0.01 0.15 -0.00 0.04 22 6 0.00 0.10 0.04 0.09 -0.13 0.03 -0.00 -0.06 -0.02 23 6 -0.07 0.01 -0.03 -0.07 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.02 0.11 0.02 0.03 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.09 -0.00 -0.01 0.03 0.02 -0.10 -0.01 -0.04 26 6 0.01 -0.00 -0.02 0.05 -0.00 -0.05 -0.01 -0.02 -0.00 27 6 -0.00 -0.00 -0.01 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.04 -0.15 -0.07 -0.01 0.13 -0.06 -0.02 0.02 0.01 29 6 0.03 -0.15 -0.07 -0.08 0.10 -0.03 -0.02 0.02 0.01 30 6 0.04 -0.19 -0.08 -0.07 0.16 -0.05 -0.02 0.03 0.01 31 6 0.02 -0.05 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.01 32 1 -0.00 -0.02 -0.02 -0.01 -0.06 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.09 -0.13 0.05 0.00 -0.13 0.23 -0.01 -0.16 34 1 0.18 -0.04 -0.01 0.09 0.02 -0.04 0.26 0.15 0.03 35 1 0.20 0.01 0.08 0.36 0.10 0.11 -0.09 0.07 -0.00 36 1 0.18 -0.03 -0.07 0.28 0.12 -0.23 -0.06 0.05 0.07 37 1 0.13 0.01 0.06 0.13 0.04 -0.03 -0.02 0.08 0.02 38 1 -0.01 -0.06 -0.06 -0.03 -0.05 -0.08 -0.10 0.04 -0.06 39 1 -0.09 0.17 0.05 -0.09 0.12 0.02 0.07 -0.20 0.05 40 1 -0.06 -0.05 -0.04 -0.06 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.07 0.18 0.02 -0.08 0.16 0.03 0.12 -0.26 -0.06 42 1 0.14 -0.11 0.03 0.03 -0.09 -0.03 0.25 -0.03 0.07 43 1 0.02 0.03 0.02 0.10 -0.14 0.01 0.01 -0.10 -0.03 44 1 -0.06 -0.11 -0.01 -0.03 0.06 0.06 -0.27 -0.06 -0.08 45 1 0.01 0.05 -0.00 0.10 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.01 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.05 -0.20 -0.09 0.01 0.19 -0.08 -0.02 0.03 0.01 48 1 0.03 -0.20 -0.08 -0.14 0.13 -0.02 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 199.3359 212.8308 224.9522 Red. masses -- 6.1415 4.0368 1.5975 Frc consts -- 0.1438 0.1077 0.0476 IR Inten -- 2.8393 4.3997 0.0742 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 -0.02 0.03 -0.03 2 9 -0.11 -0.04 0.16 0.02 0.01 0.01 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.03 0.01 -0.00 0.04 0.01 -0.02 4 8 -0.03 -0.12 -0.03 0.01 -0.04 0.00 -0.02 -0.01 -0.02 5 7 -0.09 0.02 -0.17 -0.00 -0.01 -0.01 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.03 0.00 0.06 -0.01 7 7 -0.07 0.14 -0.09 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 8 7 -0.02 0.07 0.07 0.00 -0.01 0.01 0.02 -0.00 0.01 9 7 -0.01 0.05 -0.00 -0.12 -0.02 -0.12 -0.02 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.02 -0.00 0.04 0.02 0.01 -0.01 12 6 0.04 0.08 -0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.15 0.01 -0.00 0.01 0.01 -0.02 0.03 14 6 -0.02 0.02 -0.11 0.17 0.02 0.04 0.05 -0.02 0.02 15 6 0.02 -0.13 -0.03 -0.06 0.05 0.05 0.00 0.07 -0.02 16 6 -0.02 -0.04 0.12 0.01 -0.00 0.01 0.01 -0.01 0.03 17 6 0.08 0.01 0.14 0.02 0.01 0.01 0.03 0.01 0.03 18 6 -0.01 0.04 0.00 -0.06 0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.01 0.03 0.04 0.02 21 6 -0.05 -0.02 -0.08 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.02 0.04 -0.03 -0.11 -0.01 -0.05 -0.02 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.01 -0.07 -0.02 -0.12 -0.00 -0.02 -0.00 25 6 -0.03 0.18 0.06 0.00 -0.00 0.01 0.02 -0.00 0.01 26 6 -0.01 0.02 0.01 -0.15 -0.05 -0.02 -0.01 -0.02 0.00 27 6 0.00 0.03 0.00 0.02 0.00 -0.11 -0.02 -0.02 -0.00 28 6 0.00 -0.03 -0.00 -0.10 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.02 -0.01 0.08 0.02 0.03 -0.02 0.00 0.00 30 6 0.02 -0.05 -0.01 0.00 0.01 0.14 -0.03 0.02 0.01 31 6 0.01 -0.03 -0.00 -0.01 -0.01 0.12 -0.03 0.01 0.01 32 1 0.01 -0.12 -0.04 -0.05 -0.03 -0.01 0.04 -0.00 0.01 33 1 0.03 0.18 -0.17 0.01 0.00 -0.02 -0.00 0.01 -0.02 34 1 0.11 0.15 -0.03 0.02 0.00 0.00 0.02 -0.01 -0.01 35 1 0.11 0.01 -0.01 0.46 -0.05 0.24 -0.37 0.22 -0.21 36 1 0.00 0.21 -0.23 0.27 0.16 -0.26 -0.01 -0.46 0.35 37 1 -0.18 -0.07 -0.17 -0.06 -0.04 0.14 0.57 0.17 -0.06 38 1 -0.02 -0.13 -0.10 0.02 -0.04 -0.01 -0.01 -0.01 -0.00 39 1 0.12 0.00 0.19 0.02 0.01 0.01 0.04 0.02 0.05 40 1 -0.06 -0.04 -0.02 0.01 -0.01 -0.00 0.00 -0.03 -0.01 41 1 0.15 0.10 0.06 0.02 0.02 0.01 0.03 0.07 0.03 42 1 -0.05 -0.12 -0.12 0.00 -0.02 -0.00 -0.01 -0.03 -0.02 43 1 -0.04 0.21 0.05 0.10 -0.07 -0.17 -0.01 -0.10 -0.03 44 1 -0.01 0.28 0.16 0.01 0.00 0.01 0.03 0.01 0.02 45 1 -0.02 0.03 0.01 -0.25 -0.08 -0.03 -0.01 -0.03 0.00 46 1 0.00 0.05 -0.00 0.07 0.02 -0.19 -0.02 -0.03 0.00 47 1 0.00 -0.06 -0.00 -0.15 -0.05 0.21 -0.02 0.02 0.01 48 1 0.03 -0.04 -0.01 0.19 0.05 0.05 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 237.5761 239.3374 276.1954 Red. masses -- 2.6027 6.5950 6.5458 Frc consts -- 0.0866 0.2226 0.2942 IR Inten -- 0.4825 0.7709 0.8467 Atom AN X Y Z X Y Z X Y Z 1 16 0.09 -0.04 0.08 0.02 -0.00 0.02 -0.08 -0.04 0.10 2 9 0.01 0.04 -0.05 0.06 -0.27 -0.07 0.07 0.00 -0.00 3 9 -0.05 0.01 0.03 0.05 -0.20 -0.05 0.04 0.04 -0.02 4 8 0.03 -0.01 0.03 0.00 -0.03 -0.01 -0.02 -0.10 -0.02 5 7 0.04 0.04 -0.00 -0.01 -0.00 -0.02 -0.04 -0.08 -0.05 6 7 -0.02 -0.10 0.02 -0.01 -0.00 0.01 -0.14 0.17 0.12 7 7 0.01 0.05 -0.01 -0.01 0.01 -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 -0.03 0.02 -0.03 -0.01 -0.00 -0.01 0.15 -0.05 -0.10 10 6 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.02 11 6 -0.01 -0.04 0.02 -0.00 -0.01 0.00 -0.10 0.00 0.03 12 6 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.03 13 6 -0.01 0.00 -0.04 -0.01 0.06 0.02 -0.01 0.03 0.01 14 6 -0.03 0.07 -0.07 0.01 0.01 -0.01 -0.17 0.16 -0.09 15 6 -0.00 -0.09 0.05 -0.00 -0.00 0.01 -0.11 0.04 0.09 16 6 -0.01 -0.01 -0.05 -0.04 0.16 0.04 0.01 0.00 0.01 17 6 -0.03 -0.00 -0.04 0.00 -0.00 0.00 0.02 0.00 -0.00 18 6 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.07 0.07 0.05 19 6 -0.00 -0.04 -0.03 -0.10 0.45 0.11 0.02 -0.02 0.01 20 6 -0.04 -0.01 -0.02 0.01 -0.05 -0.01 0.04 -0.03 -0.01 21 6 0.02 0.01 -0.00 -0.00 -0.01 -0.01 -0.01 -0.07 -0.02 22 6 0.05 0.08 0.01 0.01 0.00 -0.00 -0.08 0.02 0.05 23 6 -0.03 -0.02 -0.01 -0.03 0.15 0.04 0.04 -0.01 0.00 24 6 -0.03 0.03 -0.03 -0.01 -0.00 -0.01 0.00 -0.08 -0.04 25 6 -0.03 0.02 -0.00 -0.00 0.02 0.01 0.04 -0.02 0.03 26 6 -0.04 0.01 -0.01 -0.01 -0.00 -0.00 0.05 -0.12 -0.10 27 6 0.00 0.03 -0.03 -0.00 0.00 -0.01 0.09 -0.12 -0.06 28 6 -0.02 -0.02 0.03 -0.01 -0.00 0.01 0.04 0.04 -0.04 29 6 0.03 -0.00 0.00 0.00 0.00 0.00 0.09 0.03 -0.01 30 6 0.02 -0.03 0.03 -0.00 -0.00 0.01 0.09 0.18 0.00 31 6 0.01 -0.02 0.03 -0.00 -0.00 0.01 0.11 0.17 -0.01 32 1 -0.03 -0.07 -0.01 -0.00 -0.03 -0.01 -0.11 -0.03 -0.00 33 1 0.02 -0.01 -0.02 -0.00 0.00 0.00 0.01 0.02 -0.09 34 1 0.02 0.05 0.01 -0.01 0.00 -0.01 0.07 -0.01 -0.00 35 1 -0.43 0.38 -0.24 -0.17 0.13 -0.10 -0.22 0.27 -0.07 36 1 -0.11 -0.24 0.23 -0.02 -0.16 0.12 -0.20 0.27 -0.05 37 1 0.42 0.19 -0.29 0.22 0.08 -0.08 -0.19 0.09 -0.28 38 1 0.02 -0.01 0.01 0.00 -0.03 -0.03 0.04 -0.10 -0.05 39 1 -0.05 0.01 -0.05 0.03 -0.12 -0.03 0.03 -0.01 0.01 40 1 0.02 -0.05 -0.01 -0.12 0.52 0.13 0.01 -0.03 -0.00 41 1 -0.06 0.01 -0.01 0.07 -0.30 -0.07 0.03 -0.05 -0.01 42 1 0.04 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 -0.10 -0.04 43 1 0.07 0.16 0.00 0.02 0.01 -0.01 -0.05 -0.06 0.02 44 1 -0.06 0.02 -0.00 -0.00 0.03 0.02 0.08 0.02 0.06 45 1 -0.07 0.01 -0.01 -0.02 -0.01 -0.00 0.09 -0.19 -0.12 46 1 0.02 0.05 -0.05 0.00 0.00 -0.01 0.13 -0.16 -0.13 47 1 -0.04 -0.04 0.05 -0.01 -0.01 0.01 0.02 0.03 0.01 48 1 0.07 -0.00 0.00 0.01 0.00 0.00 0.07 0.02 -0.01 22 23 24 A A A Frequencies -- 282.8331 285.2914 299.4038 Red. masses -- 6.9682 4.7552 8.7895 Frc consts -- 0.3284 0.2280 0.4642 IR Inten -- 0.6110 0.5267 5.5154 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.08 -0.07 -0.13 -0.08 -0.03 -0.03 0.06 -0.08 2 9 -0.04 0.00 -0.00 -0.02 0.00 -0.01 -0.21 -0.05 -0.00 3 9 -0.03 -0.02 0.01 -0.02 -0.02 0.02 -0.11 -0.05 0.15 4 8 -0.00 0.07 -0.01 0.08 -0.02 0.08 0.43 -0.11 0.25 5 7 0.01 0.02 0.01 0.06 0.11 0.05 0.05 -0.02 -0.15 6 7 0.07 0.10 -0.01 -0.05 -0.06 -0.01 0.02 0.13 -0.02 7 7 0.00 0.02 0.01 0.01 0.11 0.02 -0.00 0.07 -0.12 8 7 -0.01 0.01 -0.01 -0.07 0.03 -0.02 0.02 -0.06 0.07 9 7 -0.08 -0.18 0.03 0.10 0.01 -0.06 -0.02 -0.02 0.02 10 6 0.03 0.01 -0.01 -0.00 -0.02 0.03 0.08 -0.02 0.08 11 6 0.07 0.00 -0.03 -0.02 -0.07 0.00 0.01 -0.00 0.05 12 6 -0.00 0.00 0.01 -0.01 0.03 0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.04 0.02 -0.02 14 6 -0.02 -0.05 0.00 0.22 -0.15 0.07 -0.04 0.11 -0.03 15 6 0.09 -0.02 -0.05 -0.05 -0.06 -0.00 0.02 0.09 -0.04 16 6 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.02 0.01 -0.05 17 6 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 18 6 0.03 0.16 0.03 -0.06 0.02 0.01 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.02 -0.02 21 6 0.00 0.02 0.00 0.02 0.09 0.02 0.07 -0.11 -0.06 22 6 0.02 0.32 0.06 -0.13 0.09 0.03 0.00 -0.09 -0.04 23 6 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.06 -0.02 -0.02 24 6 0.04 -0.10 -0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.02 25 6 -0.01 0.01 -0.01 -0.07 0.05 -0.02 -0.03 0.06 0.04 26 6 0.04 -0.22 -0.01 0.02 -0.03 -0.06 0.02 -0.01 0.02 27 6 -0.02 -0.21 -0.03 0.05 -0.03 -0.03 -0.01 -0.02 0.02 28 6 -0.03 0.00 0.04 0.03 0.02 -0.03 0.00 -0.00 0.00 29 6 -0.08 -0.03 0.01 0.06 0.01 -0.01 -0.03 -0.01 0.00 30 6 -0.14 0.18 0.09 0.07 0.07 -0.02 -0.03 0.00 0.00 31 6 -0.16 0.15 0.09 0.10 0.07 -0.03 -0.04 0.00 -0.00 32 1 0.09 0.03 0.01 -0.04 -0.10 -0.03 0.06 -0.05 0.07 33 1 -0.01 -0.00 0.04 -0.01 -0.03 0.07 0.00 -0.02 0.11 34 1 -0.03 -0.01 -0.01 -0.06 0.07 0.03 -0.11 0.11 -0.00 35 1 0.02 -0.16 -0.02 0.20 -0.09 0.08 -0.02 0.17 0.02 36 1 -0.04 0.02 0.01 0.30 -0.44 0.01 -0.05 0.22 -0.05 37 1 -0.12 -0.08 0.05 0.44 -0.02 0.21 -0.10 0.05 -0.14 38 1 -0.03 0.06 0.02 0.05 -0.03 0.04 0.34 -0.15 0.00 39 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.00 -0.04 40 1 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.03 41 1 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.04 42 1 0.00 0.03 0.01 0.04 0.10 0.04 0.13 -0.23 -0.08 43 1 0.00 0.43 0.09 -0.18 0.15 0.07 0.00 -0.19 -0.05 44 1 -0.02 -0.00 -0.02 -0.13 0.02 -0.05 -0.08 0.14 0.12 45 1 0.05 -0.37 -0.06 0.04 -0.07 -0.07 0.02 0.00 0.02 46 1 -0.03 -0.33 -0.01 0.08 -0.03 -0.08 -0.03 -0.03 0.04 47 1 -0.00 0.03 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.02 48 1 -0.07 -0.04 0.01 0.05 0.01 -0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 318.9202 338.6094 354.4103 Red. masses -- 7.8594 6.7850 4.3476 Frc consts -- 0.4710 0.4583 0.3217 IR Inten -- 2.6567 11.7871 4.2063 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.05 0.09 -0.00 0.01 -0.00 -0.01 -0.03 -0.04 2 9 -0.25 -0.08 0.08 0.22 0.08 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.15 -0.01 0.02 -0.20 -0.09 0.08 -0.09 4 8 -0.00 0.40 -0.05 -0.05 0.22 0.21 0.07 0.02 0.03 5 7 -0.03 -0.11 -0.12 0.09 -0.03 -0.18 -0.11 -0.09 -0.02 6 7 -0.04 -0.07 0.05 -0.00 0.01 -0.00 0.02 -0.07 -0.03 7 7 -0.02 -0.06 -0.09 0.01 0.08 -0.16 -0.04 -0.11 -0.00 8 7 0.08 -0.05 0.03 0.04 -0.10 0.07 0.06 0.02 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 -0.09 -0.06 0.04 0.17 0.08 -0.01 13 6 0.06 0.05 0.01 -0.05 -0.07 0.00 -0.04 0.18 0.06 14 6 0.01 -0.08 0.05 0.00 -0.04 0.02 0.08 0.03 0.08 15 6 -0.04 -0.05 0.05 -0.00 0.00 -0.00 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.03 -0.03 0.02 -0.04 0.07 0.01 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.09 0.05 18 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.05 -0.08 -0.02 0.09 -0.05 -0.06 0.02 20 6 0.04 -0.01 -0.04 -0.05 0.01 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.12 -0.06 0.13 -0.15 -0.09 -0.07 -0.04 -0.02 22 6 -0.02 0.03 0.04 0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.02 -0.06 -0.00 0.06 -0.07 -0.10 0.00 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.04 0.05 0.01 0.07 -0.02 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.06 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.10 0.20 -0.10 0.03 -0.05 0.02 -0.01 0.07 0.04 33 1 -0.01 -0.00 0.09 -0.08 -0.21 0.18 0.17 0.30 -0.31 34 1 -0.09 -0.09 -0.11 -0.31 0.13 0.01 0.47 0.07 0.13 35 1 -0.02 -0.20 -0.04 0.06 -0.10 0.04 0.08 0.06 0.09 36 1 -0.00 -0.18 0.11 0.01 0.00 -0.02 0.11 -0.07 0.04 37 1 0.05 -0.02 0.19 -0.07 -0.06 0.06 0.15 0.08 0.13 38 1 -0.12 0.41 0.14 -0.24 0.19 0.22 0.09 0.02 0.01 39 1 0.03 0.05 0.03 -0.06 -0.02 0.01 -0.10 0.12 0.03 40 1 0.05 0.04 -0.05 -0.07 -0.00 0.11 -0.01 -0.08 0.05 41 1 0.07 -0.02 -0.05 -0.09 0.03 0.10 0.01 -0.27 -0.01 42 1 0.04 -0.17 -0.08 0.21 -0.28 -0.10 -0.12 -0.03 -0.04 43 1 -0.02 0.08 0.04 0.00 -0.02 -0.01 -0.05 0.13 0.04 44 1 0.06 0.04 0.06 -0.12 0.13 0.10 0.17 0.00 0.05 45 1 -0.07 -0.00 -0.05 0.01 0.00 0.01 0.00 -0.00 -0.00 46 1 0.05 0.04 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.00 -0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 384.7063 397.3706 407.7620 Red. masses -- 6.2486 5.1215 2.8403 Frc consts -- 0.5449 0.4765 0.2782 IR Inten -- 0.8830 6.5202 1.3877 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.04 0.08 -0.06 -0.06 -0.05 -0.00 0.02 0.00 2 9 -0.01 -0.00 0.05 -0.00 0.02 0.00 0.01 0.01 -0.05 3 9 -0.06 0.01 -0.20 -0.01 -0.08 -0.06 -0.02 -0.05 0.07 4 8 0.24 0.08 -0.04 0.04 0.02 -0.03 -0.08 0.06 0.10 5 7 -0.03 0.03 0.08 -0.01 -0.02 0.02 -0.03 -0.02 -0.00 6 7 -0.01 0.10 0.08 0.05 -0.10 -0.02 -0.01 0.04 0.01 7 7 -0.01 0.00 0.08 0.01 -0.05 0.02 -0.02 -0.01 0.00 8 7 -0.03 0.06 -0.04 0.02 -0.02 -0.00 0.01 0.02 -0.01 9 7 -0.00 -0.01 -0.02 -0.00 0.02 -0.01 0.00 -0.01 -0.00 10 6 0.13 0.01 -0.11 0.04 0.03 -0.01 -0.02 -0.04 0.08 11 6 0.07 -0.05 -0.15 0.03 0.16 0.12 0.01 -0.06 0.00 12 6 0.07 0.01 -0.04 0.05 0.04 -0.04 0.14 0.06 0.01 13 6 0.06 -0.08 -0.01 0.06 -0.20 -0.05 0.01 -0.06 0.00 14 6 -0.07 -0.15 -0.13 -0.01 0.22 0.15 -0.01 -0.05 -0.03 15 6 0.01 -0.02 0.00 0.03 0.04 0.02 0.00 -0.03 -0.01 16 6 0.02 -0.04 0.02 0.03 -0.09 -0.03 -0.01 -0.03 -0.03 17 6 -0.05 -0.09 0.04 0.03 -0.20 -0.04 0.04 -0.06 -0.02 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 -0.01 0.02 0.00 19 6 -0.05 -0.02 0.09 -0.01 0.02 0.02 -0.01 0.01 -0.05 20 6 -0.09 0.02 0.14 -0.06 0.17 0.07 0.01 0.07 -0.03 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 -0.03 0.01 -0.01 22 6 0.04 -0.11 0.01 -0.06 0.08 0.05 0.01 -0.03 -0.01 23 6 -0.11 -0.00 0.09 -0.06 0.12 0.04 -0.01 0.05 -0.04 24 6 -0.03 0.02 -0.04 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 0.02 0.01 -0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.04 -0.02 0.10 0.03 27 6 -0.00 -0.00 -0.06 -0.01 0.04 -0.04 0.02 -0.12 -0.03 28 6 -0.02 -0.02 -0.00 -0.03 0.02 0.01 0.02 -0.12 -0.04 29 6 0.02 0.01 -0.02 0.02 -0.00 -0.02 -0.02 0.10 0.03 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 31 6 0.02 0.02 0.04 0.03 -0.02 0.02 -0.01 0.02 0.00 32 1 0.01 -0.01 -0.18 0.03 0.22 0.16 0.03 -0.10 -0.00 33 1 0.07 0.10 -0.11 0.06 0.08 -0.16 0.17 0.19 -0.37 34 1 0.17 -0.08 -0.04 0.18 0.00 0.01 0.46 0.16 0.20 35 1 -0.12 -0.29 -0.25 -0.01 0.27 0.18 0.01 -0.05 -0.02 36 1 -0.13 -0.10 0.00 -0.01 0.27 0.13 -0.01 -0.02 -0.04 37 1 -0.13 -0.16 -0.09 -0.02 0.20 0.08 -0.03 -0.07 -0.05 38 1 0.20 0.08 -0.00 -0.00 0.01 -0.05 -0.17 0.04 0.12 39 1 -0.10 -0.10 -0.02 0.03 -0.29 -0.08 0.06 -0.10 -0.01 40 1 0.03 -0.01 0.17 0.02 0.01 0.04 -0.03 0.00 -0.08 41 1 -0.12 0.06 0.16 -0.08 0.28 0.10 0.04 0.11 -0.04 42 1 -0.08 0.17 0.05 -0.02 -0.01 0.01 -0.05 0.03 -0.01 43 1 0.06 -0.22 -0.01 -0.12 0.17 0.10 0.02 -0.10 -0.03 44 1 0.02 -0.05 -0.07 0.05 -0.04 -0.00 0.05 0.02 0.00 45 1 -0.07 0.00 -0.04 -0.06 -0.03 -0.04 -0.04 0.23 0.07 46 1 0.02 -0.01 -0.09 0.00 0.08 -0.05 0.05 -0.24 -0.07 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 0.05 -0.24 -0.08 48 1 0.05 0.01 -0.02 0.05 -0.00 -0.02 -0.05 0.22 0.07 31 32 33 A A A Frequencies -- 409.2224 444.1029 468.6068 Red. masses -- 2.9512 6.0081 5.3582 Frc consts -- 0.2912 0.6982 0.6932 IR Inten -- 0.5125 0.5573 1.2944 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.02 -0.01 -0.09 0.00 -0.03 -0.00 0.03 -0.00 2 9 -0.01 -0.01 0.03 0.03 0.02 -0.04 -0.01 -0.00 -0.00 3 9 0.01 0.03 -0.05 -0.04 0.01 0.04 0.00 -0.00 -0.01 4 8 0.05 -0.04 -0.07 -0.08 -0.06 0.01 -0.00 0.01 -0.02 5 7 0.02 0.01 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 0.01 -0.04 -0.01 0.22 -0.00 0.13 -0.00 -0.12 -0.05 7 7 0.01 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 -0.00 -0.02 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.00 -0.00 -0.06 -0.02 -0.04 0.03 -0.12 -0.03 10 6 0.01 0.03 -0.05 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 -0.01 0.06 0.01 0.14 0.00 -0.00 -0.02 0.02 0.04 12 6 -0.09 -0.04 -0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 -0.00 0.03 -0.00 -0.00 0.02 0.03 0.01 0.01 -0.00 14 6 0.01 0.05 0.04 -0.02 -0.01 -0.01 0.02 0.05 0.04 15 6 0.00 0.01 0.00 0.15 0.01 -0.02 0.00 -0.07 -0.01 16 6 0.01 0.01 0.02 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 -0.02 0.03 0.01 -0.00 0.10 0.04 0.00 -0.02 -0.01 18 6 0.00 -0.01 0.00 0.13 -0.01 0.18 -0.03 0.06 -0.01 19 6 0.01 -0.01 0.03 -0.02 0.03 -0.03 0.01 -0.01 0.01 20 6 -0.01 -0.04 0.02 0.03 -0.05 -0.04 -0.01 0.01 0.01 21 6 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 -0.01 0.05 0.01 0.02 -0.09 0.19 0.02 -0.13 -0.06 23 6 0.00 -0.03 0.03 0.00 -0.05 -0.05 -0.01 0.01 0.01 24 6 -0.00 -0.01 -0.01 -0.05 0.08 -0.14 -0.06 0.30 0.11 25 6 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 26 6 -0.04 0.16 0.05 -0.12 0.01 -0.13 0.01 0.02 0.02 27 6 0.03 -0.16 -0.06 -0.02 0.05 -0.20 -0.00 0.03 0.04 28 6 0.03 -0.16 -0.05 -0.08 -0.04 -0.01 0.04 -0.19 -0.06 29 6 -0.03 0.17 0.05 0.06 0.01 -0.10 0.03 -0.20 -0.05 30 6 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.02 0.10 0.03 31 6 0.00 0.00 0.00 0.03 0.00 0.16 -0.06 0.31 0.07 32 1 -0.02 0.08 0.02 0.22 -0.03 0.04 -0.04 0.04 0.04 33 1 -0.11 -0.13 0.25 -0.03 -0.02 0.14 -0.02 -0.01 0.05 34 1 -0.31 -0.11 -0.14 -0.11 0.02 0.02 -0.05 -0.02 -0.03 35 1 -0.00 0.06 0.04 -0.06 -0.10 -0.09 0.03 0.09 0.08 36 1 0.01 0.03 0.03 -0.09 0.10 0.10 0.04 0.01 0.01 37 1 0.03 0.06 0.04 -0.11 -0.06 -0.04 0.06 0.06 0.03 38 1 0.11 -0.03 -0.08 -0.08 -0.07 -0.02 0.01 0.01 -0.02 39 1 -0.04 0.05 0.00 -0.02 0.18 0.07 -0.00 -0.04 -0.02 40 1 0.02 -0.00 0.05 -0.05 0.09 -0.04 0.02 -0.03 0.01 41 1 -0.03 -0.06 0.03 0.08 -0.06 -0.06 -0.01 0.00 0.01 42 1 0.03 -0.02 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 -0.02 0.05 0.02 -0.12 -0.15 0.30 0.04 -0.13 -0.08 44 1 -0.03 -0.01 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 -0.08 0.36 0.11 -0.24 -0.04 -0.15 0.06 -0.17 -0.04 46 1 0.06 -0.33 -0.11 0.03 0.05 -0.27 0.03 -0.16 -0.02 47 1 0.06 -0.34 -0.10 -0.11 -0.10 0.04 0.10 -0.45 -0.15 48 1 -0.07 0.37 0.11 0.19 -0.00 -0.10 0.07 -0.48 -0.13 34 35 36 A A A Frequencies -- 480.9498 516.7684 526.6806 Red. masses -- 3.1534 6.4996 5.7856 Frc consts -- 0.4298 1.0226 0.9456 IR Inten -- 8.2154 5.1304 30.5464 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.02 -0.22 -0.01 -0.19 0.05 -0.04 0.18 3 9 0.00 -0.02 -0.00 0.23 0.06 -0.03 0.15 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.05 -0.00 0.06 0.12 0.03 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.02 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.06 0.04 7 7 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 9 7 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.05 -0.03 0.01 10 6 -0.01 0.03 0.01 -0.07 -0.03 0.02 -0.19 -0.03 -0.09 11 6 -0.01 0.00 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.02 0.00 -0.02 -0.02 -0.04 -0.16 13 6 -0.04 0.19 0.05 -0.00 0.04 -0.14 -0.19 -0.01 -0.07 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.11 -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 0.09 0.02 -0.00 -0.05 0.20 -0.09 0.02 -0.18 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 0.01 -0.01 0.03 0.03 0.02 0.07 23 6 -0.03 0.12 0.03 0.09 -0.04 0.26 0.11 0.03 -0.03 24 6 0.00 -0.00 -0.02 0.01 0.00 -0.02 0.03 0.03 -0.03 25 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.04 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.00 -0.05 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 31 6 0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.03 0.01 0.07 32 1 -0.00 -0.01 -0.04 -0.01 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.01 -0.22 0.05 -0.07 -0.57 34 1 -0.12 -0.01 -0.01 0.18 0.06 0.09 0.31 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 0.01 -0.01 -0.03 0.01 0.02 0.05 38 1 -0.12 -0.06 -0.14 -0.17 -0.03 0.00 0.07 0.02 0.07 39 1 0.13 -0.57 -0.13 -0.10 0.04 -0.26 -0.03 -0.01 -0.04 40 1 0.12 -0.56 -0.14 0.17 -0.07 0.36 -0.17 -0.04 -0.14 41 1 0.00 0.01 -0.00 -0.31 -0.15 0.30 -0.22 -0.02 -0.14 42 1 -0.01 -0.04 -0.02 -0.00 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.01 0.04 -0.01 -0.02 0.06 -0.03 0.07 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.02 46 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.01 0.01 0.00 0.01 0.01 -0.01 0.04 -0.03 -0.04 48 1 0.02 0.01 -0.01 0.02 0.01 -0.02 0.07 -0.01 -0.05 37 38 39 A A A Frequencies -- 537.2298 568.8530 569.5083 Red. masses -- 8.9228 4.9450 6.1378 Frc consts -- 1.5173 0.9428 1.1729 IR Inten -- 13.2894 10.8278 4.9110 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 0.02 -0.01 2 9 0.00 -0.01 0.02 0.00 0.02 -0.04 -0.00 -0.01 0.02 3 9 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.01 0.00 -0.01 4 8 0.01 0.01 0.02 0.01 -0.02 0.01 -0.01 0.02 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.04 -0.01 0.02 -0.03 -0.03 -0.00 -0.02 7 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.28 0.10 -0.15 -0.01 -0.09 -0.09 -0.09 0.08 -0.08 10 6 -0.02 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 -0.01 11 6 0.01 0.00 -0.01 0.01 0.04 -0.06 -0.03 -0.03 0.05 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.00 -0.01 13 6 -0.03 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 0.02 0.03 15 6 0.01 0.02 -0.01 -0.03 0.12 -0.00 -0.00 -0.10 -0.01 16 6 -0.01 0.01 0.02 -0.03 -0.03 -0.02 0.03 0.01 0.00 17 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.01 -0.01 -0.01 18 6 -0.08 -0.05 0.11 0.01 -0.09 -0.05 -0.02 0.06 -0.00 19 6 -0.00 -0.01 0.01 -0.04 -0.00 0.00 0.03 0.00 -0.01 20 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.02 -0.00 -0.01 21 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 0.06 -0.02 0.13 -0.03 0.08 -0.01 -0.00 -0.04 -0.04 23 6 0.02 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 24 6 -0.24 -0.08 0.10 0.05 -0.15 0.01 0.05 0.07 0.12 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.26 -0.05 -0.00 0.00 0.07 0.07 0.07 -0.06 0.07 27 6 -0.17 -0.08 0.14 0.01 0.08 0.07 0.07 -0.06 0.05 28 6 -0.25 -0.04 -0.04 -0.05 -0.03 -0.09 -0.09 0.06 -0.15 29 6 -0.12 -0.07 0.15 -0.03 -0.03 -0.10 -0.07 0.08 -0.18 30 6 0.08 0.03 -0.05 0.01 -0.20 -0.13 -0.09 0.15 -0.08 31 6 0.29 0.07 -0.05 0.05 0.25 0.29 0.23 -0.27 0.36 32 1 0.02 -0.01 0.00 0.02 0.01 -0.06 -0.05 -0.01 0.04 33 1 0.00 -0.01 -0.08 -0.00 0.01 0.03 -0.00 -0.00 0.01 34 1 0.04 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.02 35 1 -0.01 -0.01 -0.02 -0.01 -0.12 -0.09 0.02 0.11 0.09 36 1 -0.01 0.01 0.00 -0.02 -0.04 0.01 0.03 0.00 -0.03 37 1 -0.01 -0.01 -0.01 -0.04 -0.02 0.04 0.05 0.02 -0.02 38 1 -0.01 0.00 0.00 -0.04 -0.04 -0.07 0.11 0.05 0.10 39 1 -0.01 -0.01 -0.02 0.04 0.01 0.04 -0.02 -0.00 -0.01 40 1 -0.02 -0.02 -0.02 -0.05 0.02 0.01 0.04 -0.00 0.00 41 1 -0.04 -0.01 -0.01 0.07 0.01 0.02 -0.02 -0.00 -0.01 42 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 43 1 0.03 -0.01 0.15 -0.00 0.14 -0.03 0.03 -0.08 -0.07 44 1 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 45 1 -0.17 -0.03 0.00 0.03 0.42 0.18 0.27 -0.23 0.02 46 1 -0.12 -0.05 0.08 -0.10 0.37 0.23 0.02 -0.32 0.13 47 1 -0.36 -0.11 0.13 -0.06 0.28 -0.07 0.03 -0.06 -0.34 48 1 -0.33 -0.10 0.13 -0.16 0.23 -0.02 -0.18 -0.12 -0.24 40 41 42 A A A Frequencies -- 582.9177 585.0072 611.2358 Red. masses -- 4.9103 1.5055 5.4642 Frc consts -- 0.9830 0.3036 1.2028 IR Inten -- 3.8922 109.2838 5.9382 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.08 0.00 0.02 -0.04 -0.05 -0.02 0.07 2 9 0.03 0.05 -0.13 0.01 0.01 -0.04 0.02 -0.06 -0.03 3 9 0.04 -0.02 0.08 -0.00 -0.01 0.02 0.00 0.05 0.03 4 8 0.07 -0.03 0.01 -0.01 0.03 -0.04 0.03 0.05 0.02 5 7 -0.00 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 -0.00 6 7 0.03 -0.06 -0.06 -0.01 0.01 0.04 0.03 0.04 -0.10 7 7 0.01 -0.01 0.01 0.01 0.01 0.01 0.03 0.04 0.04 8 7 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 9 7 0.01 0.05 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 10 6 -0.04 0.03 -0.02 -0.00 -0.01 -0.02 0.02 -0.10 -0.04 11 6 0.03 0.12 -0.13 -0.03 -0.04 0.04 0.14 -0.03 0.07 12 6 -0.02 0.01 -0.03 -0.01 -0.02 -0.06 -0.02 -0.10 -0.11 13 6 -0.08 -0.04 0.07 -0.02 -0.00 0.02 -0.00 -0.08 -0.01 14 6 -0.01 -0.03 -0.05 -0.00 0.01 0.02 0.01 0.06 0.06 15 6 -0.03 0.21 -0.03 -0.01 -0.06 0.01 0.11 -0.03 -0.03 16 6 -0.17 -0.08 -0.03 -0.05 0.02 0.00 -0.11 0.31 0.08 17 6 0.11 -0.00 0.09 0.04 -0.02 0.02 0.01 -0.02 0.01 18 6 0.01 -0.06 -0.04 0.00 0.01 0.02 -0.02 0.04 -0.05 19 6 -0.18 -0.04 0.03 -0.05 -0.03 0.01 -0.04 0.00 0.01 20 6 0.12 0.02 0.05 0.04 0.00 0.02 -0.00 0.08 0.02 21 6 0.01 -0.00 0.01 0.01 0.01 0.01 0.02 0.05 0.02 22 6 -0.02 0.02 -0.02 0.01 -0.01 0.02 -0.04 -0.00 -0.07 23 6 0.03 0.02 -0.01 0.00 0.01 0.00 0.08 -0.30 -0.08 24 6 -0.03 0.10 0.04 0.01 -0.02 -0.02 -0.01 -0.02 0.01 25 6 0.00 -0.01 0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 26 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.02 0.03 27 6 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 28 6 -0.02 -0.01 -0.00 0.01 0.01 0.00 -0.05 -0.00 0.00 29 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 30 6 -0.02 0.13 0.03 0.01 -0.03 -0.00 0.00 -0.01 -0.01 31 6 0.04 -0.11 -0.04 -0.02 0.02 0.01 0.02 0.02 -0.02 32 1 0.06 0.08 -0.13 -0.05 -0.02 0.03 0.17 -0.00 0.11 33 1 -0.02 0.00 -0.04 -0.01 -0.02 -0.05 -0.01 -0.09 -0.23 34 1 -0.00 -0.00 -0.03 -0.00 -0.05 -0.06 0.09 -0.10 -0.06 35 1 -0.01 -0.25 -0.17 0.02 0.09 0.07 -0.05 0.10 0.03 36 1 -0.04 -0.08 0.04 0.02 0.01 -0.03 -0.06 0.23 0.14 37 1 -0.06 0.01 0.15 0.03 0.00 -0.04 -0.07 -0.03 -0.11 38 1 0.22 -0.00 -0.00 0.75 0.22 0.51 -0.27 -0.00 -0.02 39 1 0.18 0.01 0.16 0.09 0.00 0.07 0.01 0.05 0.03 40 1 -0.29 -0.01 -0.05 -0.06 -0.07 -0.03 -0.07 0.00 -0.02 41 1 0.19 0.02 0.03 0.06 0.02 0.02 -0.09 0.48 0.11 42 1 0.02 -0.00 0.02 0.04 0.03 0.03 0.05 0.12 0.07 43 1 -0.01 0.23 -0.02 -0.00 -0.07 0.03 0.03 -0.03 -0.14 44 1 -0.00 -0.02 -0.00 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 45 1 0.03 -0.24 -0.06 -0.01 0.06 0.01 -0.03 0.01 0.04 46 1 0.04 -0.23 -0.06 -0.01 0.06 0.00 -0.01 0.01 0.04 47 1 0.02 -0.25 -0.07 0.00 0.06 0.02 -0.06 0.03 0.02 48 1 0.01 -0.22 -0.06 0.01 0.06 0.02 -0.05 0.03 0.01 43 44 45 A A A Frequencies -- 614.2198 623.6116 637.8811 Red. masses -- 2.5490 5.1671 3.4801 Frc consts -- 0.5666 1.1839 0.8343 IR Inten -- 47.8975 17.8395 16.0480 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.04 0.08 0.04 -0.01 -0.09 -0.01 -0.01 -0.01 2 9 -0.02 -0.01 0.05 -0.02 -0.04 0.01 -0.01 0.02 -0.00 3 9 0.01 0.00 -0.04 -0.11 0.01 -0.03 -0.05 -0.03 -0.02 4 8 -0.08 -0.05 0.02 -0.06 -0.01 0.02 0.00 0.05 0.03 5 7 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.06 -0.05 -0.03 6 7 0.05 0.02 -0.09 -0.05 -0.06 0.09 0.00 0.00 -0.01 7 7 -0.00 0.01 -0.01 0.01 0.02 0.00 0.06 0.06 0.07 8 7 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.05 0.00 -0.04 9 7 0.03 0.01 -0.01 -0.03 -0.00 0.01 0.00 0.00 0.00 10 6 -0.00 -0.01 0.05 -0.01 -0.04 0.01 0.00 -0.11 -0.04 11 6 0.09 -0.00 -0.01 -0.09 -0.04 -0.02 0.05 -0.08 0.07 12 6 0.02 0.03 0.05 0.00 -0.01 0.01 -0.03 -0.12 -0.13 13 6 0.01 0.03 -0.04 0.11 -0.02 -0.01 0.05 0.00 0.01 14 6 0.01 -0.02 -0.02 -0.03 -0.05 -0.07 -0.01 0.01 0.02 15 6 0.06 0.11 -0.04 -0.15 0.25 0.13 0.01 0.09 0.05 16 6 0.08 0.01 -0.00 0.10 0.14 -0.01 0.03 0.03 -0.01 17 6 -0.06 -0.01 -0.07 0.06 -0.06 0.02 0.02 0.11 0.07 18 6 0.01 -0.03 -0.05 0.03 -0.17 -0.00 0.01 -0.05 -0.03 19 6 0.08 0.00 -0.01 0.11 0.08 -0.03 0.05 -0.07 -0.04 20 6 -0.07 -0.02 -0.04 0.01 0.06 0.08 0.06 -0.11 0.02 21 6 0.01 -0.01 -0.00 0.01 0.01 0.01 0.05 0.07 0.04 22 6 -0.03 0.02 -0.04 0.02 0.04 0.07 -0.01 0.02 -0.01 23 6 -0.01 0.04 0.03 -0.02 -0.21 -0.04 -0.08 0.21 0.05 24 6 -0.02 0.01 0.01 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 26 6 -0.04 -0.00 0.02 0.03 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.01 -0.00 0.02 -0.00 0.03 -0.01 0.01 0.01 0.01 28 6 -0.04 -0.02 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 30 6 -0.00 0.02 0.00 -0.01 0.06 0.03 -0.01 0.02 0.00 31 6 0.02 0.00 -0.03 -0.01 -0.04 0.02 0.00 -0.00 -0.01 32 1 0.17 -0.05 0.03 -0.12 -0.07 -0.06 0.05 -0.06 0.09 33 1 0.01 0.06 0.04 0.01 0.01 -0.05 -0.02 -0.09 -0.26 34 1 0.03 0.07 0.07 0.05 0.02 0.05 0.08 -0.12 -0.08 35 1 -0.02 -0.09 -0.08 -0.01 -0.04 -0.05 -0.04 0.11 0.04 36 1 -0.04 0.07 0.07 -0.02 -0.06 -0.09 -0.04 0.16 0.05 37 1 -0.07 -0.05 -0.03 -0.03 -0.05 -0.06 -0.05 -0.06 -0.16 38 1 0.68 0.14 0.48 0.13 0.04 0.18 -0.35 -0.02 -0.04 39 1 -0.07 0.01 -0.08 -0.01 0.03 -0.00 0.02 0.00 0.02 40 1 0.14 -0.05 0.03 0.22 0.18 0.12 0.16 -0.31 -0.05 41 1 -0.13 -0.08 -0.03 0.01 0.37 0.13 0.20 -0.43 -0.08 42 1 0.03 -0.02 0.00 0.04 0.03 0.02 0.14 0.18 0.13 43 1 0.00 0.13 -0.07 -0.10 0.35 0.20 -0.04 0.14 0.02 44 1 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 -0.05 45 1 -0.03 -0.04 0.01 0.05 -0.10 -0.06 0.00 -0.04 0.00 46 1 -0.00 -0.03 0.01 0.02 -0.09 -0.05 0.01 -0.03 -0.00 47 1 -0.04 -0.07 0.00 0.10 -0.19 -0.08 0.00 -0.07 -0.02 48 1 -0.02 -0.06 -0.01 0.07 -0.17 -0.06 0.01 -0.06 -0.02 46 47 48 A A A Frequencies -- 659.1718 661.4086 685.3489 Red. masses -- 7.1785 4.1582 3.9801 Frc consts -- 1.8377 1.0717 1.1015 IR Inten -- 0.4046 13.7996 16.3929 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.01 0.04 2 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.09 -0.01 -0.02 4 8 0.01 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.03 0.08 5 7 0.06 0.04 0.05 0.20 0.11 0.16 0.02 0.02 0.02 6 7 0.01 -0.01 0.06 -0.01 0.02 -0.01 0.06 -0.12 -0.05 7 7 -0.05 -0.02 -0.03 -0.15 -0.06 -0.08 0.06 0.03 0.04 8 7 0.02 0.04 0.02 0.08 0.13 0.06 0.12 0.07 0.08 9 7 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.01 -0.00 -0.00 10 6 0.00 -0.01 -0.01 0.02 -0.07 -0.04 -0.11 0.00 -0.01 11 6 -0.00 -0.02 0.01 0.04 -0.07 0.06 -0.07 0.07 -0.06 12 6 0.02 -0.02 0.01 0.07 -0.12 -0.01 -0.07 -0.02 -0.10 13 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.05 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 0.02 0.05 0.01 0.05 0.04 -0.01 0.06 -0.08 16 6 -0.01 -0.00 0.00 -0.03 0.04 0.02 0.07 0.03 -0.02 17 6 0.00 0.00 0.00 -0.00 0.03 0.01 0.08 0.01 0.02 18 6 0.01 -0.03 0.01 0.01 -0.07 -0.03 -0.03 0.20 0.07 19 6 -0.01 -0.00 0.00 -0.02 -0.03 -0.00 0.08 0.02 -0.02 20 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.07 -0.01 0.07 21 6 -0.05 -0.02 -0.04 -0.16 -0.07 -0.13 -0.07 -0.05 -0.04 22 6 0.01 -0.01 0.05 -0.01 0.02 -0.02 0.01 -0.05 0.01 23 6 0.00 0.00 -0.00 -0.01 0.05 0.01 -0.04 -0.01 0.01 24 6 0.04 -0.02 0.08 -0.01 0.00 -0.01 -0.01 0.03 0.01 25 6 -0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.09 -0.08 -0.07 26 6 -0.16 -0.11 0.28 0.02 0.04 -0.04 0.00 -0.07 -0.02 27 6 0.35 0.06 0.05 -0.06 0.01 -0.00 0.01 -0.06 -0.02 28 6 -0.30 -0.06 -0.02 0.05 -0.00 -0.00 -0.02 0.04 0.02 29 6 0.19 0.11 -0.24 -0.03 -0.03 0.04 -0.01 0.05 0.01 30 6 -0.04 0.02 -0.07 0.00 0.02 0.02 0.01 -0.07 -0.02 31 6 -0.13 0.04 -0.22 0.02 -0.01 0.04 -0.00 0.01 -0.00 32 1 -0.02 -0.02 -0.00 0.04 -0.04 0.07 -0.02 0.03 -0.03 33 1 0.03 -0.07 0.03 0.09 -0.26 0.03 -0.03 -0.07 -0.30 34 1 -0.00 -0.03 -0.01 0.02 -0.14 -0.04 0.09 0.02 -0.01 35 1 -0.01 0.01 -0.00 -0.04 0.10 0.04 0.04 -0.06 -0.00 36 1 -0.01 0.02 -0.00 -0.03 0.13 0.04 0.04 -0.12 -0.07 37 1 -0.01 -0.02 -0.04 -0.03 -0.06 -0.14 0.03 0.08 0.15 38 1 0.02 0.02 0.03 0.01 0.05 0.12 0.03 -0.03 0.04 39 1 0.01 -0.00 0.01 0.01 0.03 0.02 0.06 0.02 0.01 40 1 -0.02 -0.01 -0.01 -0.02 -0.13 -0.04 0.18 0.01 0.07 41 1 0.00 -0.00 -0.00 0.03 -0.09 -0.02 0.13 0.02 0.05 42 1 -0.16 -0.09 -0.11 -0.52 -0.27 -0.37 -0.22 -0.18 -0.16 43 1 -0.06 0.03 0.11 -0.03 0.15 0.01 0.08 -0.35 -0.07 44 1 -0.01 0.00 -0.01 -0.04 0.00 -0.05 -0.28 -0.23 -0.22 45 1 -0.07 -0.11 0.28 0.02 -0.01 -0.05 -0.02 0.04 0.01 46 1 0.32 0.03 0.09 -0.05 -0.03 -0.02 -0.00 0.02 -0.00 47 1 -0.26 -0.05 -0.08 0.06 -0.07 -0.01 -0.06 0.21 0.07 48 1 0.13 0.07 -0.26 -0.01 -0.08 0.02 -0.04 0.21 0.06 49 50 51 A A A Frequencies -- 691.0792 705.6257 718.3400 Red. masses -- 3.9089 5.6119 4.6715 Frc consts -- 1.0999 1.6463 1.4203 IR Inten -- 31.0982 12.1689 10.8485 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 -0.02 -0.00 -0.00 0.07 -0.02 -0.01 0.01 2 9 0.01 0.00 -0.00 -0.01 -0.00 0.02 -0.00 0.03 0.01 3 9 0.04 0.01 0.01 -0.09 -0.01 -0.02 0.00 0.00 0.00 4 8 0.01 0.01 -0.03 -0.01 -0.02 0.07 0.01 0.04 -0.03 5 7 -0.08 -0.04 -0.06 0.04 0.04 0.03 -0.01 -0.05 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.02 0.04 -0.02 -0.04 7 7 0.16 0.10 0.11 -0.03 -0.04 -0.01 -0.00 0.04 0.02 8 7 0.16 0.09 0.12 -0.01 -0.02 -0.01 -0.02 0.04 -0.01 9 7 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 10 6 0.05 0.02 0.02 -0.13 0.04 -0.03 0.01 -0.04 -0.03 11 6 0.04 -0.03 0.02 -0.14 0.04 -0.02 0.01 -0.12 0.08 12 6 -0.01 0.07 0.03 -0.08 -0.03 -0.13 0.06 -0.14 -0.03 13 6 -0.02 0.01 0.01 0.01 0.09 0.01 -0.08 0.32 0.08 14 6 0.01 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 0.02 15 6 0.02 -0.07 0.02 0.08 -0.21 -0.21 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 -0.13 -0.04 0.09 -0.20 -0.02 0.01 0.04 0.00 19 6 -0.04 -0.00 0.01 0.05 0.04 -0.00 -0.03 0.07 0.02 20 6 -0.04 0.01 -0.03 0.07 0.04 0.08 -0.03 0.13 0.03 21 6 -0.05 -0.05 -0.03 -0.01 -0.00 0.01 0.00 0.03 -0.02 22 6 -0.01 0.03 -0.00 -0.01 0.06 0.05 0.00 -0.03 -0.02 23 6 0.02 -0.01 -0.01 -0.03 -0.04 -0.00 0.03 -0.12 -0.03 24 6 0.00 -0.02 -0.01 0.02 -0.07 -0.03 -0.00 0.04 0.01 25 6 -0.15 -0.14 -0.12 0.03 0.00 0.02 -0.03 0.03 -0.01 26 6 -0.01 0.05 0.01 -0.04 0.08 0.03 -0.00 -0.03 -0.00 27 6 -0.01 0.04 0.01 -0.03 0.09 0.01 -0.01 -0.03 -0.01 28 6 0.01 -0.03 -0.01 -0.02 -0.08 -0.01 -0.01 0.02 0.02 29 6 0.01 -0.03 -0.01 0.01 -0.07 -0.02 -0.02 0.02 0.01 30 6 -0.01 0.05 0.01 -0.02 0.11 0.04 0.00 -0.04 -0.01 31 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.00 32 1 0.01 -0.01 0.01 -0.04 0.06 0.06 0.05 -0.08 0.14 33 1 -0.04 0.17 0.11 -0.03 -0.14 -0.31 0.04 -0.12 0.05 34 1 -0.05 0.06 0.01 0.06 -0.02 -0.06 -0.01 -0.20 -0.08 35 1 -0.01 0.01 -0.00 0.12 0.10 0.17 -0.02 0.18 0.10 36 1 -0.01 0.03 0.02 0.13 -0.19 -0.19 -0.01 0.13 -0.01 37 1 -0.00 -0.03 -0.05 0.13 0.13 0.17 -0.00 -0.10 -0.22 38 1 -0.08 -0.01 -0.08 -0.00 -0.03 -0.02 -0.10 0.03 0.01 39 1 -0.03 -0.03 -0.01 0.11 -0.08 -0.02 0.11 -0.43 -0.09 40 1 -0.09 0.02 -0.03 0.12 0.14 0.10 -0.11 0.40 0.10 41 1 -0.07 -0.00 -0.02 0.14 0.02 0.06 0.02 -0.09 -0.03 42 1 -0.15 -0.16 -0.12 -0.02 -0.02 -0.00 -0.01 0.09 -0.00 43 1 -0.04 0.20 0.04 -0.00 0.10 0.05 -0.02 0.13 0.01 44 1 -0.50 -0.38 -0.36 0.09 0.04 0.05 -0.04 0.01 -0.04 45 1 0.01 -0.02 -0.01 -0.06 0.01 0.01 -0.01 -0.05 -0.01 46 1 0.00 -0.01 0.00 -0.02 0.04 -0.00 -0.01 -0.04 -0.01 47 1 0.03 -0.14 -0.05 0.01 -0.27 -0.05 -0.02 0.07 0.03 48 1 0.03 -0.14 -0.04 0.05 -0.26 -0.08 -0.03 0.08 0.03 52 53 54 A A A Frequencies -- 735.2022 749.4886 762.4157 Red. masses -- 1.9601 7.3379 4.9972 Frc consts -- 0.6242 2.4286 1.7114 IR Inten -- 24.9516 3.6934 8.6186 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.21 -0.01 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.02 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.01 0.04 0.02 0.05 -0.02 5 7 0.00 0.01 0.00 0.01 -0.01 0.01 0.03 0.15 0.03 6 7 -0.00 0.06 0.00 0.01 0.02 -0.01 0.02 -0.02 -0.00 7 7 0.00 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.12 -0.00 8 7 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.05 -0.11 0.01 9 7 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.03 0.01 -0.01 10 6 -0.01 0.01 -0.00 -0.01 -0.01 -0.01 -0.05 0.05 -0.01 11 6 -0.02 -0.00 0.00 -0.06 0.05 -0.04 0.07 -0.15 0.13 12 6 -0.02 0.03 -0.01 0.00 -0.08 -0.04 -0.21 0.29 -0.18 13 6 0.00 -0.02 -0.01 0.03 -0.03 0.18 -0.00 0.04 0.04 14 6 -0.00 0.00 0.00 -0.01 0.02 0.01 0.02 -0.09 -0.05 15 6 0.01 -0.04 -0.03 -0.01 -0.02 -0.07 0.03 0.05 0.09 16 6 -0.00 0.02 0.01 0.08 0.02 -0.03 0.02 -0.02 -0.01 17 6 0.01 0.01 -0.01 -0.32 -0.17 0.39 -0.03 -0.03 0.07 18 6 0.02 -0.06 -0.01 0.01 -0.02 0.02 0.02 0.05 -0.02 19 6 -0.00 -0.01 0.00 0.18 0.08 -0.14 0.03 0.02 -0.02 20 6 0.01 -0.01 0.00 -0.17 -0.04 -0.01 -0.01 0.01 0.02 21 6 -0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.02 -0.06 0.07 22 6 0.02 -0.09 -0.02 -0.00 -0.01 0.02 0.02 -0.00 -0.04 23 6 -0.00 0.01 0.00 0.03 0.02 -0.03 0.00 -0.01 -0.01 24 6 -0.02 0.12 0.04 -0.01 0.01 0.01 0.03 -0.02 -0.02 25 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.09 -0.09 0.03 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 0.01 -0.07 -0.02 0.01 -0.00 -0.00 -0.04 0.01 -0.02 28 6 -0.02 0.07 0.02 -0.00 0.01 -0.00 0.00 -0.03 0.03 29 6 -0.02 0.07 0.02 0.01 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.03 -0.14 -0.04 0.01 -0.01 -0.01 -0.02 0.03 0.02 31 6 -0.01 0.04 0.01 -0.01 0.00 0.00 0.02 -0.00 -0.01 32 1 -0.02 0.01 0.02 -0.04 0.05 -0.02 0.09 -0.16 0.14 33 1 -0.01 0.02 -0.01 0.01 -0.12 -0.08 -0.19 0.22 -0.19 34 1 -0.01 0.04 -0.00 0.03 -0.10 -0.04 -0.17 0.34 -0.14 35 1 0.02 0.04 0.04 0.04 -0.00 0.05 -0.05 0.08 -0.02 36 1 0.03 -0.04 -0.05 0.04 -0.10 -0.06 -0.03 0.11 -0.02 37 1 0.03 0.02 0.01 0.04 0.09 0.14 -0.03 -0.22 -0.35 38 1 -0.01 -0.00 -0.02 0.09 0.01 0.07 -0.05 0.03 -0.06 39 1 0.00 0.04 -0.00 -0.31 -0.15 0.42 -0.00 -0.10 0.06 40 1 0.00 -0.03 -0.00 0.23 0.08 -0.11 0.03 0.05 -0.00 41 1 0.00 0.02 0.01 0.05 0.04 -0.07 0.06 -0.04 -0.02 42 1 0.00 -0.02 0.00 -0.02 0.03 -0.01 -0.03 -0.20 0.02 43 1 -0.17 0.81 0.21 -0.01 0.05 0.04 0.00 0.06 -0.03 44 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.12 -0.06 0.07 45 1 0.04 -0.26 -0.08 0.01 -0.03 -0.02 -0.06 0.06 0.06 46 1 0.04 -0.20 -0.06 0.02 -0.02 -0.02 -0.08 0.05 0.05 47 1 -0.02 0.11 0.04 -0.01 0.00 0.00 0.01 -0.01 0.02 48 1 -0.03 0.15 0.05 0.01 0.01 0.00 -0.02 -0.00 -0.01 55 56 57 A A A Frequencies -- 773.0057 776.6536 778.0385 Red. masses -- 3.2333 2.0414 6.7503 Frc consts -- 1.1383 0.7255 2.4075 IR Inten -- 24.9177 35.9383 8.8964 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 -0.05 -0.00 0.01 -0.01 -0.07 -0.01 -0.01 2 9 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.05 0.09 -0.01 -0.02 0.03 -0.00 -0.01 0.00 5 7 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.01 6 7 -0.08 0.00 0.10 -0.02 -0.03 0.02 0.01 -0.02 0.12 7 7 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.02 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 9 7 -0.01 -0.01 0.00 0.00 0.01 0.00 0.18 0.06 -0.08 10 6 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 11 6 0.20 0.12 -0.08 0.04 0.05 -0.04 -0.07 0.04 -0.04 12 6 -0.06 -0.04 -0.10 0.00 -0.03 -0.01 0.04 -0.06 0.05 13 6 -0.02 0.07 0.02 -0.00 0.01 0.00 0.01 -0.03 -0.01 14 6 0.04 0.05 0.01 0.01 0.03 0.01 -0.02 0.01 -0.01 15 6 0.01 -0.13 0.14 -0.00 -0.03 0.03 -0.03 -0.03 0.07 16 6 0.03 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.03 -0.07 -0.07 -0.03 0.13 0.02 0.16 0.04 -0.08 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.03 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 22 6 -0.01 0.06 -0.04 0.03 -0.14 -0.05 0.09 0.06 -0.10 23 6 0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 24 6 -0.02 0.05 0.02 0.03 -0.11 -0.04 0.18 0.08 -0.08 25 6 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 26 6 0.02 -0.01 -0.01 -0.00 0.03 0.02 0.02 -0.09 0.29 27 6 0.02 -0.02 0.02 -0.01 0.02 0.01 -0.22 0.01 -0.17 28 6 0.01 0.04 -0.00 0.02 -0.06 -0.02 0.02 -0.06 0.23 29 6 -0.00 0.03 0.02 0.01 -0.06 -0.02 -0.18 0.02 -0.15 30 6 0.01 -0.05 -0.02 -0.02 0.10 0.03 -0.10 -0.05 0.04 31 6 -0.01 0.01 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.11 -0.04 -0.24 0.02 0.01 -0.08 -0.12 0.04 -0.08 33 1 -0.03 -0.08 -0.22 0.01 -0.04 -0.05 0.04 -0.05 0.04 34 1 0.04 -0.03 -0.05 0.03 -0.04 -0.00 0.04 -0.06 0.04 35 1 -0.09 -0.37 -0.32 -0.02 -0.10 -0.08 0.02 -0.03 0.01 36 1 -0.13 0.13 0.38 -0.03 0.01 0.10 0.02 -0.10 -0.05 37 1 -0.16 0.03 0.20 -0.03 0.04 0.10 0.02 0.06 0.11 38 1 0.10 -0.03 0.07 0.03 -0.01 0.02 0.02 -0.01 -0.00 39 1 0.05 -0.16 -0.04 0.01 -0.03 -0.01 -0.02 0.07 0.02 40 1 0.04 0.07 0.04 0.01 0.01 0.01 0.01 -0.02 -0.00 41 1 0.03 -0.15 -0.03 0.01 -0.03 -0.01 -0.01 0.06 0.02 42 1 -0.03 -0.02 -0.01 -0.01 0.01 -0.00 0.01 0.04 -0.00 43 1 0.04 -0.18 -0.11 -0.16 0.78 0.18 0.04 -0.08 -0.08 44 1 0.02 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.07 -0.15 -0.05 -0.05 0.27 0.09 -0.25 -0.18 0.26 46 1 0.04 -0.16 -0.03 -0.06 0.29 0.10 -0.40 -0.15 0.09 47 1 0.02 -0.00 -0.02 0.01 0.02 0.00 0.11 -0.02 0.10 48 1 -0.01 -0.02 0.00 -0.01 0.04 0.01 -0.03 0.03 -0.15 58 59 60 A A A Frequencies -- 833.2783 841.0036 847.9852 Red. masses -- 1.4007 1.4106 1.3611 Frc consts -- 0.5730 0.5878 0.5767 IR Inten -- 1.4139 65.3562 10.7459 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 16 6 0.01 -0.05 -0.01 -0.01 0.03 0.01 -0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.04 -0.01 19 6 -0.02 0.09 0.02 0.03 -0.12 -0.03 -0.00 -0.00 -0.00 20 6 0.03 -0.09 -0.02 0.02 -0.07 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 23 6 -0.01 0.03 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.03 0.00 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.01 32 1 0.02 -0.02 0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 33 1 0.00 -0.03 -0.01 -0.00 -0.02 -0.00 -0.00 -0.00 -0.00 34 1 -0.01 -0.04 -0.03 -0.01 -0.02 -0.02 -0.00 -0.00 -0.00 35 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 36 1 -0.01 0.03 0.03 -0.01 0.01 0.02 -0.00 0.00 0.00 37 1 -0.01 -0.02 -0.02 -0.01 -0.01 -0.02 -0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 39 1 -0.10 0.41 0.09 -0.03 0.14 0.03 -0.00 0.00 0.00 40 1 0.12 -0.51 -0.13 -0.17 0.79 0.20 -0.00 0.00 0.00 41 1 -0.14 0.65 0.16 -0.10 0.48 0.12 -0.00 0.01 0.00 42 1 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 43 1 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.03 0.03 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.12 0.61 0.19 46 1 0.01 -0.00 0.00 0.01 0.00 0.00 0.04 -0.25 -0.08 47 1 -0.01 -0.00 -0.00 -0.01 -0.01 -0.00 -0.11 0.59 0.18 48 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.05 -0.25 -0.08 61 62 63 A A A Frequencies -- 859.8332 869.3687 871.2287 Red. masses -- 5.1245 1.4104 1.6107 Frc consts -- 2.2322 0.6281 0.7203 IR Inten -- 37.2776 14.9265 30.2684 Atom AN X Y Z X Y Z X Y Z 1 16 -0.16 -0.03 -0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 9 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.01 -0.00 0.03 0.02 0.02 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.06 -0.00 0.00 -0.00 -0.00 0.02 0.01 7 7 0.00 0.01 -0.00 0.01 0.01 0.00 -0.00 0.00 0.00 8 7 -0.00 0.01 0.00 0.03 0.02 0.02 -0.00 0.00 -0.00 9 7 -0.03 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.01 0.00 10 6 -0.02 0.01 -0.01 -0.01 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 12 6 0.01 -0.01 0.03 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 0.00 -0.03 -0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 14 6 -0.03 -0.02 -0.02 0.00 -0.00 0.00 -0.00 -0.00 -0.00 15 6 0.03 -0.01 0.07 0.00 -0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 17 6 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 18 6 0.13 0.05 -0.07 -0.00 -0.00 0.00 0.02 -0.07 -0.02 19 6 0.01 0.01 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 21 6 -0.00 -0.00 -0.01 -0.12 -0.09 -0.09 0.00 0.00 0.00 22 6 0.38 0.10 -0.09 -0.01 -0.00 0.00 0.00 0.03 0.00 23 6 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 24 6 0.02 0.01 -0.01 -0.00 0.00 0.00 -0.02 0.12 0.04 25 6 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.00 0.00 0.00 26 6 -0.05 0.01 -0.10 0.00 -0.00 0.00 0.01 -0.04 -0.01 27 6 0.06 -0.02 0.13 -0.00 0.00 -0.00 0.02 -0.09 -0.03 28 6 -0.12 -0.00 -0.10 0.00 0.00 0.00 -0.00 -0.02 -0.01 29 6 0.01 -0.03 0.16 -0.00 0.00 -0.00 0.02 -0.11 -0.03 30 6 0.03 0.01 -0.02 -0.00 0.00 0.00 -0.01 0.07 0.02 31 6 -0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.03 -0.01 32 1 -0.11 0.05 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 33 1 0.02 -0.02 -0.01 0.00 -0.02 -0.00 0.00 -0.00 -0.00 34 1 0.03 -0.00 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 35 1 0.03 0.04 0.05 -0.00 -0.00 -0.00 0.00 -0.00 0.00 36 1 0.04 -0.11 -0.14 -0.00 0.01 0.01 0.00 -0.00 -0.00 37 1 0.04 0.02 0.02 -0.00 -0.01 -0.01 0.00 0.00 0.00 38 1 0.02 0.00 -0.02 0.01 0.00 -0.00 0.00 -0.00 0.00 39 1 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 40 1 0.02 -0.03 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 41 1 0.05 -0.13 -0.03 0.00 0.01 0.00 0.00 -0.00 -0.00 42 1 0.05 0.04 0.03 0.66 0.50 0.50 -0.00 -0.00 -0.00 43 1 0.60 0.18 -0.25 -0.01 -0.00 0.00 0.03 -0.06 -0.03 44 1 -0.00 0.01 0.00 0.10 0.08 0.08 -0.00 -0.00 -0.00 45 1 0.04 0.08 -0.08 -0.00 -0.00 0.00 -0.02 0.13 0.04 46 1 0.10 -0.08 0.08 -0.00 0.00 -0.00 -0.10 0.54 0.17 47 1 -0.20 0.01 0.01 0.00 0.00 -0.00 -0.03 0.14 0.04 48 1 -0.12 -0.15 0.12 0.00 0.00 -0.00 -0.14 0.70 0.22 64 65 66 A A A Frequencies -- 902.6024 912.0715 919.1281 Red. masses -- 1.4000 2.9305 4.7638 Frc consts -- 0.6720 1.4363 2.3711 IR Inten -- 5.1210 22.1885 5.7099 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.01 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 0.01 0.00 -0.01 0.09 0.04 -0.14 0.04 0.02 -0.06 5 7 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 0.01 6 7 0.00 0.00 0.00 0.03 -0.00 0.06 -0.14 0.03 -0.21 7 7 0.02 0.02 0.01 0.03 0.02 -0.06 0.01 0.01 -0.03 8 7 0.02 0.02 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 -0.00 0.00 -0.18 -0.02 -0.01 -0.05 -0.03 -0.01 11 6 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.06 -0.03 -0.02 12 6 -0.01 -0.00 0.01 -0.10 -0.04 0.21 -0.05 -0.00 0.07 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.01 0.02 0.05 0.04 0.04 15 6 0.00 -0.00 0.00 0.02 -0.03 0.03 -0.03 -0.00 -0.06 16 6 0.00 -0.00 0.00 0.02 -0.00 0.02 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.03 0.01 -0.03 -0.15 -0.06 0.08 19 6 0.00 0.00 -0.00 0.05 0.01 -0.01 0.02 0.01 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 -0.01 0.01 21 6 0.02 0.02 0.01 0.03 -0.01 -0.03 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 -0.09 -0.00 -0.07 0.29 0.00 0.24 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.07 -0.02 0.03 25 6 -0.12 -0.09 -0.09 -0.00 0.02 0.02 0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.04 -0.01 0.07 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 0.01 -0.06 28 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.10 -0.01 0.07 29 6 0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.04 -0.12 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 -0.00 0.00 0.07 -0.11 -0.00 0.07 -0.16 -0.09 33 1 -0.00 0.00 -0.02 -0.01 -0.02 -0.43 -0.02 0.02 -0.18 34 1 0.02 0.01 0.03 0.38 0.22 0.55 0.15 0.10 0.21 35 1 -0.00 0.00 0.00 -0.04 0.01 -0.02 -0.07 -0.10 -0.13 36 1 -0.00 0.00 0.00 -0.03 0.10 0.10 -0.08 0.20 0.29 37 1 -0.00 -0.00 -0.00 -0.04 -0.05 -0.06 -0.11 -0.03 0.02 38 1 -0.00 0.00 -0.01 0.11 0.05 -0.15 0.02 0.02 -0.04 39 1 0.00 -0.00 0.00 0.06 -0.01 0.08 0.02 -0.02 0.02 40 1 0.00 0.00 0.00 0.10 0.02 0.03 0.03 0.01 0.01 41 1 0.00 0.00 0.00 0.08 0.02 0.02 0.01 0.06 0.02 42 1 -0.11 -0.09 -0.09 0.05 -0.04 -0.04 0.02 -0.02 -0.01 43 1 -0.00 -0.00 -0.00 -0.15 -0.01 -0.02 0.51 0.08 0.08 44 1 0.66 0.50 0.50 -0.13 -0.02 -0.02 -0.04 0.00 0.00 45 1 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.09 -0.00 0.08 46 1 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.03 0.02 -0.07 47 1 -0.00 -0.00 -0.00 -0.03 -0.01 -0.00 0.14 0.05 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.03 0.09 0.06 -0.11 67 68 69 A A A Frequencies -- 964.9570 974.7243 975.6585 Red. masses -- 2.3868 5.1058 1.3266 Frc consts -- 1.3094 2.8581 0.7440 IR Inten -- 1.5713 29.3410 0.0240 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 0.03 0.00 -0.01 -0.00 -0.00 0.00 0.00 5 7 0.00 -0.05 -0.01 -0.08 0.00 0.12 0.00 0.00 -0.00 6 7 -0.01 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 -0.01 -0.00 -0.10 0.16 -0.01 -0.00 -0.00 0.00 8 7 -0.04 0.05 0.01 0.28 -0.25 -0.13 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.08 0.19 0.01 0.00 0.03 0.01 0.00 -0.00 -0.00 11 6 0.04 0.07 0.10 0.00 0.01 0.01 -0.00 0.00 0.00 12 6 0.03 -0.06 -0.01 -0.02 -0.04 0.03 0.00 0.00 0.00 13 6 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 14 6 0.01 -0.11 -0.08 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 0.05 -0.02 0.07 0.01 -0.00 0.01 -0.00 0.00 -0.00 16 6 -0.01 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 17 6 0.02 -0.08 -0.02 0.01 -0.05 -0.01 -0.00 0.00 0.00 18 6 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 19 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.03 0.00 0.00 0.00 20 6 -0.00 0.06 0.04 -0.01 0.03 0.04 0.00 -0.00 -0.00 21 6 0.02 0.02 -0.04 -0.05 -0.10 0.17 0.00 0.00 -0.00 22 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 25 6 -0.01 -0.01 0.02 -0.01 0.20 -0.18 0.00 -0.00 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.11 0.03 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 28 6 0.02 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.12 -0.04 29 6 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 30 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.01 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 32 1 0.03 0.20 0.17 -0.00 0.03 0.02 0.00 0.00 0.00 33 1 0.05 -0.13 -0.05 -0.01 -0.00 -0.06 0.00 0.00 0.00 34 1 0.04 -0.17 -0.05 0.10 -0.15 0.04 -0.00 0.00 -0.00 35 1 -0.01 0.06 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 36 1 0.02 -0.01 -0.16 0.00 -0.00 -0.02 0.00 -0.00 -0.00 37 1 0.04 -0.18 -0.30 0.01 -0.02 -0.04 0.00 -0.00 -0.00 38 1 0.13 -0.02 -0.24 -0.03 -0.02 -0.02 -0.00 0.00 0.00 39 1 -0.15 0.55 0.11 -0.15 0.35 0.02 0.00 -0.01 -0.00 40 1 -0.00 0.06 -0.00 -0.08 0.04 -0.07 0.00 -0.00 0.00 41 1 0.12 -0.39 -0.08 0.05 -0.22 -0.01 -0.00 0.01 0.00 42 1 0.04 -0.00 -0.04 -0.35 0.26 0.18 0.00 -0.00 -0.00 43 1 0.02 0.01 0.01 0.00 0.00 -0.00 0.01 -0.03 -0.01 44 1 0.02 -0.03 0.00 -0.25 0.35 -0.04 0.00 -0.00 -0.00 45 1 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.11 -0.61 -0.19 46 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 47 1 0.03 0.01 0.00 0.00 0.01 0.00 -0.13 0.69 0.21 48 1 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 70 71 72 A A A Frequencies -- 979.8510 983.9650 996.8252 Red. masses -- 1.9363 2.3676 1.3247 Frc consts -- 1.0953 1.3506 0.7756 IR Inten -- 37.5348 42.8376 0.2476 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.02 -0.01 0.04 0.03 -0.01 0.07 -0.00 0.00 -0.00 3 9 0.04 0.01 0.02 0.08 0.01 0.03 -0.00 -0.00 -0.00 4 8 0.00 0.01 -0.01 -0.02 -0.01 0.01 -0.00 0.00 -0.00 5 7 0.01 0.02 -0.01 0.00 -0.00 0.01 0.00 0.00 0.00 6 7 0.00 -0.00 0.02 -0.00 0.00 -0.02 -0.00 0.00 -0.00 7 7 0.01 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.00 -0.00 8 7 -0.03 0.02 0.02 -0.01 0.01 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 10 6 0.02 -0.06 0.00 0.02 0.02 0.00 0.00 -0.00 0.00 11 6 -0.02 -0.07 -0.06 0.01 0.06 0.04 -0.00 0.00 0.00 12 6 -0.01 0.03 -0.01 -0.04 -0.03 0.02 -0.00 -0.00 -0.00 13 6 0.03 0.05 -0.01 0.06 0.01 -0.04 0.00 0.00 0.00 14 6 0.01 0.07 0.06 -0.01 -0.05 -0.04 -0.00 0.00 -0.00 15 6 -0.03 0.01 -0.04 0.02 -0.01 0.03 0.00 -0.00 0.00 16 6 -0.02 0.01 -0.03 -0.03 -0.01 -0.06 0.00 -0.00 0.00 17 6 0.01 -0.10 -0.03 -0.03 0.07 0.00 0.00 -0.00 -0.00 18 6 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 -0.01 -0.00 19 6 -0.03 -0.00 -0.10 -0.06 0.04 -0.16 -0.00 -0.00 0.00 20 6 -0.01 0.03 0.12 0.00 -0.09 0.16 -0.00 0.00 -0.00 21 6 -0.00 0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 23 6 -0.03 0.00 -0.02 -0.05 -0.01 -0.04 0.00 0.00 0.00 24 6 0.01 0.00 -0.01 -0.01 -0.00 0.00 -0.00 0.03 0.01 25 6 0.01 -0.03 0.02 -0.00 -0.00 0.01 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 -0.12 -0.04 28 6 -0.01 -0.00 -0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.02 0.10 0.03 30 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.00 31 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 32 1 -0.01 -0.21 -0.13 -0.02 0.19 0.08 -0.00 0.00 -0.00 33 1 -0.02 0.04 0.00 -0.02 -0.01 -0.17 -0.00 -0.00 -0.00 34 1 -0.03 0.08 0.01 0.12 -0.02 0.10 0.00 0.00 0.00 35 1 -0.01 -0.07 -0.03 0.02 0.04 0.03 0.00 -0.00 -0.00 36 1 -0.03 0.06 0.17 0.03 -0.07 -0.14 0.00 -0.00 -0.00 37 1 -0.06 0.08 0.17 0.05 -0.04 -0.09 0.00 0.00 0.00 38 1 -0.07 0.00 0.06 0.07 0.00 0.01 -0.00 0.00 0.00 39 1 -0.33 0.65 -0.02 -0.16 -0.50 -0.36 -0.00 0.00 0.00 40 1 -0.18 0.08 -0.20 -0.27 -0.02 -0.37 0.00 0.00 0.00 41 1 0.08 -0.37 0.03 -0.09 0.22 0.25 -0.00 -0.00 -0.00 42 1 0.05 -0.04 -0.01 0.02 -0.01 -0.01 0.00 -0.00 -0.00 43 1 -0.01 -0.01 0.00 0.01 0.01 -0.00 0.00 -0.01 -0.00 44 1 0.03 -0.05 0.01 -0.02 0.00 0.01 0.00 -0.00 0.00 45 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.13 0.71 0.21 47 1 -0.02 0.01 0.00 0.01 -0.00 0.00 0.00 -0.02 -0.01 48 1 -0.01 -0.00 0.02 0.00 0.00 -0.01 0.12 -0.60 -0.18 73 74 75 A A A Frequencies -- 1011.8236 1028.4891 1031.6427 Red. masses -- 2.6416 2.4374 3.1149 Frc consts -- 1.5934 1.5191 1.9533 IR Inten -- 50.1016 84.7486 6.2553 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.01 0.00 -0.03 0.04 0.03 -0.08 -0.01 -0.00 0.01 5 7 0.01 0.04 0.03 0.03 -0.02 -0.02 -0.02 0.01 0.02 6 7 -0.00 0.00 -0.02 0.02 0.03 -0.09 -0.03 0.00 -0.03 7 7 0.05 -0.00 -0.08 -0.08 -0.01 0.12 0.06 0.01 -0.09 8 7 -0.02 0.00 0.02 0.02 0.01 -0.03 -0.01 -0.00 0.02 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.01 10 6 0.16 -0.14 0.05 -0.03 0.03 0.13 0.02 0.04 0.00 11 6 0.00 0.10 0.01 -0.06 -0.02 0.10 -0.00 -0.01 0.00 12 6 -0.14 -0.04 0.00 -0.01 -0.02 -0.04 -0.00 -0.02 -0.00 13 6 0.07 0.08 0.04 0.02 -0.01 0.01 0.02 -0.00 0.00 14 6 -0.08 -0.02 -0.07 -0.02 0.06 -0.10 0.02 -0.00 0.01 15 6 0.04 -0.00 0.06 0.06 -0.00 0.11 -0.02 0.00 -0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.01 -0.05 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.01 19 6 -0.05 -0.04 0.07 -0.00 0.00 -0.01 -0.01 -0.01 0.01 20 6 -0.03 0.03 -0.09 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 21 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 -0.04 0.02 0.04 22 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 0.00 -0.01 0.03 23 6 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.02 -0.01 0.01 0.02 0.00 -0.00 0.03 0.01 -0.01 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.01 0.01 -0.03 0.01 26 6 0.00 0.00 -0.00 0.00 -0.00 0.02 0.07 -0.04 0.18 27 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.11 0.03 -0.16 28 6 0.02 -0.00 0.01 -0.02 0.00 -0.03 -0.12 0.03 -0.17 29 6 -0.00 0.00 -0.02 0.01 -0.01 0.03 0.07 -0.05 0.19 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 32 1 -0.04 0.29 0.09 -0.04 -0.40 -0.10 -0.03 -0.01 -0.02 33 1 -0.11 0.10 -0.36 0.00 -0.08 -0.04 -0.00 -0.00 -0.04 34 1 0.24 0.08 0.23 -0.03 0.03 -0.03 0.05 -0.10 -0.01 35 1 0.12 0.03 0.12 0.10 -0.40 -0.22 -0.02 -0.01 -0.03 36 1 0.10 -0.30 -0.35 0.01 -0.33 -0.02 -0.02 0.05 0.06 37 1 0.14 0.14 0.14 -0.05 0.24 0.48 -0.02 -0.03 -0.04 38 1 -0.11 -0.00 0.17 -0.02 0.03 -0.03 0.03 -0.00 -0.04 39 1 -0.06 0.29 0.07 0.01 -0.05 -0.03 0.00 -0.03 -0.01 40 1 -0.05 0.00 0.10 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.07 -0.12 -0.06 -0.00 0.01 0.00 0.01 -0.02 42 1 0.02 -0.02 0.02 0.09 -0.05 -0.06 -0.07 0.05 0.04 43 1 0.02 0.00 -0.00 -0.11 -0.05 0.10 -0.06 -0.03 0.08 44 1 -0.07 0.01 0.06 0.11 -0.05 -0.10 -0.08 0.03 0.07 45 1 0.00 -0.00 -0.00 0.02 -0.01 0.02 0.38 0.00 0.20 46 1 0.01 -0.01 -0.01 0.01 0.01 -0.05 0.06 0.13 -0.43 47 1 0.02 0.00 0.01 -0.01 0.01 -0.05 0.03 0.13 -0.40 48 1 -0.00 0.01 -0.02 0.04 0.00 0.04 0.36 0.01 0.23 76 77 78 A A A Frequencies -- 1035.9001 1062.3486 1072.6614 Red. masses -- 3.1758 3.9689 2.2874 Frc consts -- 2.0079 2.6391 1.5507 IR Inten -- 31.6505 98.4095 11.2313 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.01 2 9 -0.00 0.00 -0.01 0.01 -0.01 0.03 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.00 0.00 -0.00 4 8 0.00 -0.02 0.01 -0.04 -0.02 0.01 0.02 0.02 -0.05 5 7 0.04 -0.01 -0.04 0.03 -0.01 0.03 0.00 -0.00 -0.01 6 7 -0.02 -0.01 0.04 -0.02 -0.02 0.07 0.06 -0.03 0.16 7 7 -0.15 -0.02 0.23 -0.06 -0.00 0.08 0.00 0.00 -0.01 8 7 0.03 0.00 -0.05 0.01 0.01 -0.02 -0.00 -0.00 0.00 9 7 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.00 0.00 10 6 0.01 -0.12 -0.08 0.09 0.20 0.08 -0.03 0.03 0.11 11 6 0.05 0.09 -0.04 0.00 -0.09 -0.02 0.04 -0.03 0.01 12 6 -0.03 0.06 0.04 -0.14 -0.07 -0.02 0.01 -0.02 -0.04 13 6 -0.04 0.03 0.00 0.20 0.01 0.01 0.00 -0.01 0.01 14 6 -0.02 -0.05 0.02 0.06 -0.00 0.05 -0.05 0.02 -0.01 15 6 -0.00 -0.01 -0.02 -0.11 0.03 -0.16 -0.00 0.03 -0.09 16 6 0.00 -0.01 0.01 0.00 0.02 -0.06 -0.00 0.00 0.01 17 6 0.01 -0.02 -0.00 -0.02 0.00 0.04 0.01 0.01 -0.02 18 6 -0.03 -0.01 -0.00 0.04 0.00 0.01 -0.10 -0.02 0.01 19 6 0.02 0.00 -0.01 -0.12 -0.05 0.10 0.01 0.01 -0.02 20 6 0.01 0.00 0.02 -0.04 0.02 -0.12 -0.01 -0.00 0.00 21 6 0.11 -0.05 -0.11 0.09 -0.03 -0.09 -0.02 0.01 0.01 22 6 0.01 0.00 -0.00 0.02 0.01 -0.02 -0.01 0.02 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 -0.11 -0.04 0.05 25 6 -0.04 0.07 -0.02 -0.03 0.04 -0.00 0.01 -0.01 -0.00 26 6 0.03 -0.02 0.07 -0.00 0.00 -0.02 0.02 -0.01 0.04 27 6 -0.04 0.01 -0.05 0.01 -0.00 0.02 -0.03 0.00 -0.03 28 6 -0.02 0.01 -0.04 -0.01 -0.00 0.00 0.05 0.01 0.01 29 6 0.03 -0.01 0.04 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.05 0.38 0.13 0.01 -0.11 -0.02 0.29 -0.16 0.15 33 1 -0.03 0.08 0.01 -0.10 0.04 -0.44 0.02 -0.08 0.02 34 1 -0.06 0.31 0.13 0.26 -0.15 0.13 -0.04 -0.04 -0.07 35 1 -0.01 0.24 0.17 -0.08 0.04 -0.04 0.09 -0.00 0.09 36 1 0.04 0.07 -0.15 -0.06 0.24 0.24 0.05 -0.17 -0.15 37 1 0.09 -0.09 -0.25 -0.07 -0.12 -0.14 0.07 0.12 0.17 38 1 -0.07 -0.01 0.13 0.13 -0.01 -0.23 0.01 0.02 -0.05 39 1 -0.02 0.12 0.04 -0.10 -0.12 -0.09 0.02 -0.02 -0.02 40 1 0.02 0.02 -0.01 -0.12 -0.06 0.11 -0.00 0.01 -0.03 41 1 0.03 -0.03 0.01 0.08 0.08 -0.16 -0.10 -0.03 0.03 42 1 0.22 -0.16 -0.12 0.17 -0.12 -0.09 -0.04 0.04 0.02 43 1 0.09 0.04 -0.07 0.01 -0.00 -0.01 0.47 0.21 -0.48 44 1 0.20 -0.08 -0.18 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.16 0.01 0.08 -0.04 -0.00 -0.02 0.23 0.03 0.07 46 1 0.03 0.05 -0.16 -0.02 -0.02 0.07 0.03 0.05 -0.14 47 1 0.04 0.05 -0.14 -0.04 -0.02 0.03 0.09 0.03 -0.04 48 1 0.13 0.01 0.05 -0.04 -0.01 0.00 0.13 0.04 -0.04 79 80 81 A A A Frequencies -- 1106.6411 1117.9490 1130.6375 Red. masses -- 2.9675 2.2365 1.8064 Frc consts -- 2.1412 1.6469 1.3605 IR Inten -- 4.2605 105.4540 24.5795 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 2 9 0.01 -0.01 0.04 0.01 -0.01 0.04 0.01 -0.01 0.04 3 9 0.02 0.00 0.01 0.02 0.00 0.01 0.03 0.00 0.01 4 8 -0.03 -0.02 0.07 0.02 0.01 -0.03 0.02 0.02 -0.03 5 7 -0.02 -0.00 0.01 0.00 -0.00 -0.02 0.01 -0.00 -0.03 6 7 0.10 0.03 -0.03 0.03 -0.00 0.04 -0.07 -0.02 0.01 7 7 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.01 8 7 0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.01 0.01 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.03 0.05 -0.17 -0.02 -0.10 -0.00 -0.08 -0.02 0.07 11 6 -0.03 -0.11 -0.07 -0.10 0.12 0.15 0.11 0.01 -0.03 12 6 0.01 0.03 0.06 0.03 0.01 0.00 0.04 0.00 -0.02 13 6 0.05 0.02 -0.07 0.03 0.03 -0.03 0.01 0.01 -0.03 14 6 -0.05 0.05 0.04 0.11 -0.03 -0.08 -0.06 -0.00 0.01 15 6 0.12 0.01 0.15 -0.01 -0.02 -0.07 -0.04 0.00 -0.03 16 6 0.00 0.02 -0.07 -0.00 0.01 -0.06 -0.01 0.02 -0.06 17 6 -0.06 -0.02 0.06 -0.04 -0.02 0.02 -0.04 -0.01 0.01 18 6 -0.06 -0.01 -0.00 0.00 -0.00 0.02 0.01 0.01 -0.02 19 6 -0.07 -0.03 0.07 -0.04 -0.02 0.03 -0.04 -0.01 0.03 20 6 0.05 0.02 -0.02 0.02 0.01 -0.02 0.03 0.01 -0.01 21 6 0.02 -0.01 -0.02 -0.02 0.01 0.02 -0.03 0.01 0.03 22 6 -0.04 -0.00 -0.02 -0.02 0.00 -0.02 0.04 0.00 0.03 23 6 -0.02 0.00 -0.02 -0.03 -0.00 -0.02 -0.04 -0.00 -0.02 24 6 -0.08 -0.03 0.05 -0.01 -0.01 0.01 0.03 0.02 -0.04 25 6 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 -0.00 26 6 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 27 6 -0.02 0.00 -0.02 -0.01 -0.00 -0.01 0.03 0.00 0.01 28 6 0.03 0.00 0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 29 6 0.01 0.01 -0.04 0.01 0.01 -0.01 -0.02 -0.01 0.04 30 6 0.01 0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.02 31 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.21 -0.10 -0.22 -0.12 0.05 0.09 0.32 -0.00 0.15 33 1 0.01 0.08 0.02 0.04 -0.08 0.08 0.07 -0.18 0.06 34 1 0.02 -0.05 0.03 -0.08 0.11 -0.01 -0.12 0.12 -0.04 35 1 0.04 0.02 0.10 -0.12 -0.27 -0.40 0.09 0.11 0.18 36 1 0.03 -0.11 -0.07 -0.10 0.18 0.31 0.06 -0.13 -0.21 37 1 0.03 0.12 0.14 -0.19 -0.17 -0.10 0.11 0.09 0.05 38 1 0.06 -0.02 -0.05 -0.11 0.01 0.18 0.03 0.01 -0.02 39 1 -0.20 -0.06 -0.08 -0.15 0.00 -0.07 -0.19 -0.03 -0.13 40 1 0.07 -0.04 0.20 0.13 -0.02 0.19 0.19 -0.01 0.23 41 1 0.58 0.18 -0.19 0.38 0.12 -0.13 0.45 0.14 -0.14 42 1 0.05 -0.05 -0.02 -0.06 0.05 0.02 -0.09 0.08 0.03 43 1 0.19 0.09 -0.22 0.14 0.10 -0.15 -0.20 -0.10 0.22 44 1 -0.02 0.02 0.01 -0.00 -0.00 0.01 0.03 -0.02 -0.01 45 1 0.13 0.02 0.03 0.08 0.02 0.00 -0.18 -0.04 0.00 46 1 0.03 0.04 -0.11 -0.03 -0.01 0.02 0.08 0.03 -0.04 47 1 0.04 0.01 -0.00 -0.03 -0.02 0.04 0.07 0.04 -0.09 48 1 0.08 0.03 -0.03 0.07 0.02 -0.01 -0.18 -0.04 0.03 82 83 84 A A A Frequencies -- 1143.8394 1161.5542 1169.4253 Red. masses -- 1.4111 1.7945 2.1315 Frc consts -- 1.0878 1.4265 1.7174 IR Inten -- 6.9889 62.9670 25.0403 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.06 0.01 -0.00 0.02 3 9 0.01 0.00 0.00 0.06 0.01 0.02 0.03 0.00 0.01 4 8 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.08 6 7 -0.04 -0.00 -0.02 0.03 0.01 -0.02 -0.04 -0.02 0.03 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 8 7 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.02 0.02 -0.04 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.00 0.02 -0.00 -0.00 0.06 0.06 0.02 -0.10 11 6 0.04 -0.00 -0.02 -0.03 -0.00 -0.06 0.06 -0.03 0.10 12 6 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.03 0.02 13 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.11 -0.01 -0.02 14 6 -0.02 -0.00 0.01 0.01 -0.02 0.04 -0.02 0.04 -0.06 15 6 -0.01 -0.00 0.01 0.02 -0.00 0.04 -0.04 0.01 -0.08 16 6 -0.00 0.00 -0.01 -0.07 0.01 -0.11 -0.05 -0.01 -0.02 17 6 -0.01 -0.00 -0.00 0.06 0.01 0.02 0.00 -0.00 -0.00 18 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.06 0.03 0.02 -0.04 20 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.02 -0.00 0.04 21 6 -0.01 0.00 0.01 -0.01 -0.00 0.02 0.07 -0.02 -0.08 22 6 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.04 -0.04 -0.00 -0.03 24 6 0.06 0.00 0.03 -0.01 -0.01 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.04 0.01 0.05 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.07 0.01 0.02 -0.14 0.06 -0.12 0.17 -0.05 0.18 33 1 0.01 -0.04 0.01 0.01 -0.06 -0.03 -0.10 0.40 0.03 34 1 -0.02 0.03 -0.01 -0.02 0.03 -0.00 0.14 -0.36 -0.07 35 1 0.03 0.05 0.08 -0.05 0.10 0.04 0.10 -0.18 -0.07 36 1 0.02 -0.04 -0.08 -0.01 0.10 0.03 0.01 -0.18 -0.04 37 1 0.04 0.03 0.01 -0.00 -0.07 -0.11 0.00 0.13 0.21 38 1 0.02 0.00 -0.02 0.01 -0.00 -0.05 -0.07 -0.01 0.08 39 1 -0.03 -0.01 -0.02 0.35 0.03 0.28 0.12 0.02 0.11 40 1 0.05 -0.00 0.05 0.53 0.01 0.43 0.38 0.02 0.27 41 1 0.07 0.02 -0.02 -0.38 -0.11 0.08 0.07 0.01 0.02 42 1 -0.02 0.02 0.01 0.01 -0.02 0.02 0.11 -0.06 -0.09 43 1 0.00 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 -0.21 0.13 0.16 45 1 0.35 0.08 -0.04 0.01 0.00 0.00 -0.03 -0.00 -0.01 46 1 -0.36 -0.20 0.43 0.02 0.02 -0.04 -0.03 -0.02 0.05 47 1 -0.29 -0.14 0.28 0.01 0.00 -0.00 -0.01 0.00 -0.01 48 1 0.50 0.10 -0.01 -0.01 0.00 -0.01 0.00 -0.00 0.01 85 86 87 A A A Frequencies -- 1172.7831 1195.9421 1204.8654 Red. masses -- 1.7765 2.4534 1.3575 Frc consts -- 1.4396 2.0675 1.1611 IR Inten -- 56.3812 22.0780 14.6888 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.00 -0.00 0.00 5 7 0.04 -0.05 -0.01 0.01 0.01 0.02 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.02 -0.00 -0.00 7 7 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.06 0.01 0.00 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.01 0.11 0.02 0.19 -0.01 -0.00 -0.01 11 6 -0.01 0.00 -0.02 -0.06 0.01 -0.08 0.01 -0.00 0.01 12 6 -0.01 0.04 -0.02 -0.04 -0.04 -0.06 0.00 0.00 0.00 13 6 0.03 0.01 0.01 -0.16 -0.05 0.01 0.01 0.00 -0.00 14 6 0.00 -0.01 0.01 0.02 -0.04 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.02 0.01 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.00 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 -0.07 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.03 0.01 -0.01 19 6 -0.01 -0.00 0.00 0.07 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.01 -0.00 -0.01 0.06 0.00 0.05 -0.00 -0.00 -0.00 21 6 0.03 0.07 -0.10 0.02 0.00 -0.02 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.01 23 6 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.01 25 6 -0.08 -0.05 0.15 -0.01 -0.00 0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 0.03 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.04 28 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.12 0.04 -0.05 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 32 1 -0.04 0.01 -0.04 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.01 -0.06 -0.01 -0.09 0.18 -0.03 0.00 -0.01 0.00 34 1 -0.08 0.18 0.01 0.09 -0.14 -0.04 -0.00 0.00 0.00 35 1 -0.02 0.04 0.02 -0.08 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.03 0.00 -0.01 0.17 0.04 0.00 -0.02 -0.01 37 1 0.00 -0.02 -0.04 0.00 -0.11 -0.16 0.00 0.01 0.01 38 1 0.02 0.00 -0.01 0.02 0.01 -0.00 -0.00 -0.00 0.00 39 1 0.03 0.00 0.02 -0.33 -0.02 -0.34 0.02 0.00 0.02 40 1 -0.04 -0.00 -0.02 0.27 0.02 0.15 -0.01 -0.00 -0.01 41 1 -0.08 -0.02 0.01 0.48 0.13 -0.08 -0.02 -0.01 0.00 42 1 -0.40 0.61 -0.09 0.02 0.01 -0.02 0.00 -0.00 0.00 43 1 0.00 0.00 -0.00 0.03 0.02 -0.05 -0.10 -0.04 0.08 44 1 -0.40 0.15 0.38 -0.05 0.02 0.04 0.00 0.00 -0.00 45 1 0.01 0.00 0.00 0.05 0.01 0.01 0.38 0.05 0.06 46 1 0.00 0.00 -0.01 0.04 0.03 -0.08 0.13 0.11 -0.27 47 1 0.00 -0.00 0.00 -0.03 -0.02 0.05 -0.33 -0.22 0.52 48 1 0.00 0.00 -0.00 -0.06 -0.01 -0.01 -0.50 -0.07 -0.08 88 89 90 A A A Frequencies -- 1227.8551 1235.2994 1242.6029 Red. masses -- 2.5908 1.7553 1.8253 Frc consts -- 2.3014 1.5781 1.6605 IR Inten -- 38.9234 56.7839 1.9128 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 3 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 4 8 0.01 0.00 -0.01 -0.03 -0.01 0.03 0.01 0.00 -0.01 5 7 -0.01 0.00 0.02 0.05 -0.03 -0.05 -0.02 0.03 -0.01 6 7 0.03 0.00 0.02 -0.00 -0.00 0.00 -0.02 0.00 -0.03 7 7 0.01 -0.01 -0.00 -0.03 0.05 -0.00 0.01 -0.03 0.01 8 7 0.00 0.01 -0.01 -0.02 -0.05 0.07 0.01 0.01 -0.03 9 7 -0.08 -0.02 0.03 -0.02 -0.01 0.01 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.02 0.10 0.05 -0.06 -0.02 -0.01 0.01 11 6 -0.03 0.01 -0.01 0.02 -0.06 0.04 0.02 0.01 -0.01 12 6 0.01 0.01 -0.01 -0.04 -0.01 0.02 0.02 -0.01 -0.00 13 6 0.02 0.00 0.01 -0.06 -0.01 -0.01 0.01 0.00 0.00 14 6 0.01 -0.01 0.01 -0.00 0.03 -0.03 -0.01 -0.01 0.01 15 6 0.02 0.00 -0.01 -0.02 0.01 -0.02 -0.00 -0.01 0.02 16 6 0.01 0.00 -0.00 -0.03 -0.01 0.03 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 18 6 -0.00 0.01 -0.06 0.00 -0.00 0.01 -0.02 -0.02 0.06 19 6 -0.01 -0.00 0.00 0.02 0.01 -0.01 -0.00 -0.00 0.00 20 6 -0.00 0.00 -0.01 0.01 -0.00 0.02 -0.00 0.00 -0.00 21 6 0.01 -0.01 -0.01 -0.02 0.02 0.01 -0.01 0.00 0.01 22 6 0.08 0.03 -0.05 -0.01 -0.00 0.00 -0.08 -0.03 0.06 23 6 -0.00 -0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.00 24 6 -0.12 -0.03 0.03 0.02 0.01 -0.01 0.13 0.04 -0.06 25 6 -0.01 0.01 0.00 0.03 -0.02 -0.01 -0.01 0.01 0.01 26 6 -0.06 -0.04 0.08 -0.02 -0.01 0.02 -0.03 -0.02 0.03 27 6 -0.10 -0.03 0.02 -0.02 -0.00 -0.00 -0.01 0.01 -0.03 28 6 0.09 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.01 -0.03 29 6 0.08 0.03 -0.04 0.01 0.00 0.00 0.00 -0.01 0.04 30 6 0.20 0.07 -0.10 0.07 0.02 -0.03 0.12 0.04 -0.05 31 6 -0.03 -0.01 0.02 -0.01 -0.00 0.00 -0.02 -0.00 0.01 32 1 0.03 -0.05 -0.00 -0.10 0.15 0.06 -0.01 -0.01 -0.04 33 1 -0.01 0.06 0.03 0.01 -0.13 -0.11 0.02 -0.02 0.01 34 1 0.00 -0.10 -0.05 0.02 0.29 0.18 -0.02 -0.02 -0.02 35 1 -0.03 0.02 -0.01 0.05 -0.11 -0.06 0.00 0.03 0.03 36 1 -0.00 0.04 0.02 -0.01 -0.08 0.04 0.01 0.00 -0.03 37 1 -0.01 -0.03 -0.04 -0.02 0.07 0.11 0.02 -0.00 -0.02 38 1 -0.03 0.00 0.05 0.11 -0.00 -0.16 -0.01 0.00 0.02 39 1 -0.01 -0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.00 0.00 40 1 -0.03 -0.00 -0.02 0.14 0.01 0.09 -0.03 -0.00 -0.02 41 1 -0.01 -0.00 -0.00 0.04 0.00 0.02 -0.01 -0.00 -0.00 42 1 0.08 -0.09 -0.01 -0.35 0.44 0.03 0.13 -0.17 0.01 43 1 -0.41 -0.17 0.34 0.08 0.03 -0.07 0.50 0.21 -0.41 44 1 -0.07 0.05 0.05 0.37 -0.25 -0.24 -0.16 0.10 0.11 45 1 -0.36 -0.09 0.07 -0.18 -0.04 0.01 -0.43 -0.08 -0.00 46 1 -0.33 -0.17 0.34 -0.10 -0.05 0.11 -0.18 -0.10 0.22 47 1 0.17 0.07 -0.12 0.02 0.01 -0.02 -0.04 -0.02 0.02 48 1 0.19 0.05 -0.04 -0.05 -0.01 -0.00 -0.27 -0.06 0.01 91 92 93 A A A Frequencies -- 1250.4492 1264.0028 1304.8110 Red. masses -- 2.4343 1.8419 3.9451 Frc consts -- 2.2426 1.7338 3.9573 IR Inten -- 16.8125 24.8097 82.1996 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.01 0.04 0.02 -0.01 0.07 3 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.14 -0.03 -0.02 4 8 0.02 0.01 -0.02 -0.00 0.00 -0.01 0.01 0.00 -0.01 5 7 0.01 -0.13 0.14 0.01 0.02 -0.03 -0.00 -0.01 0.01 6 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.01 0.10 -0.08 -0.00 -0.01 0.01 -0.00 0.00 -0.00 8 7 -0.05 -0.01 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.07 -0.06 0.05 0.06 0.01 0.07 0.01 -0.01 0.04 11 6 -0.01 0.05 -0.03 0.00 -0.01 -0.01 0.01 -0.00 -0.01 12 6 -0.03 0.11 -0.03 -0.00 -0.03 -0.01 0.00 0.02 -0.00 13 6 0.03 0.01 -0.01 -0.10 0.01 -0.13 -0.04 0.01 -0.07 14 6 -0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 16 6 0.03 0.02 -0.04 0.05 0.04 -0.12 -0.11 0.02 -0.19 17 6 -0.01 -0.00 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 0.01 0.00 0.01 20 6 -0.01 0.00 -0.01 0.02 -0.00 0.03 0.12 0.02 0.03 21 6 0.09 -0.03 -0.08 -0.01 0.01 0.01 0.00 0.00 -0.00 22 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 23 6 -0.00 -0.01 0.02 0.01 -0.02 0.08 0.34 0.09 -0.04 24 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 25 6 0.02 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.08 -0.18 -0.09 -0.05 0.07 -0.01 -0.02 0.05 0.01 33 1 -0.08 0.28 0.11 -0.01 0.01 -0.03 0.02 -0.04 -0.04 34 1 0.02 -0.33 -0.20 0.02 0.02 0.02 -0.03 -0.06 -0.05 35 1 -0.04 0.10 0.06 -0.00 0.01 0.00 -0.01 0.01 -0.00 36 1 0.01 0.06 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 37 1 0.03 -0.05 -0.09 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 38 1 -0.09 -0.00 0.15 -0.02 -0.00 -0.05 -0.00 0.01 0.03 39 1 0.09 0.00 0.10 0.54 -0.00 0.59 -0.45 -0.07 -0.18 40 1 -0.14 -0.01 -0.10 -0.32 0.00 -0.29 0.21 0.01 0.16 41 1 0.02 0.01 -0.02 0.28 0.07 -0.04 -0.57 -0.19 0.27 42 1 -0.20 0.34 -0.08 0.00 -0.01 0.01 0.02 -0.02 -0.00 43 1 0.10 0.05 -0.08 -0.01 -0.01 0.01 -0.00 -0.00 0.01 44 1 0.39 -0.23 -0.28 -0.02 0.01 0.02 -0.01 0.01 0.01 45 1 -0.06 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 1 -0.02 -0.01 0.03 0.00 0.00 -0.00 -0.01 -0.01 0.02 47 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 94 95 96 A A A Frequencies -- 1311.8228 1317.8520 1334.0651 Red. masses -- 3.4999 2.8689 1.9437 Frc consts -- 3.5486 2.9356 2.0381 IR Inten -- 15.9699 50.1313 9.8701 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 5 7 0.00 -0.03 0.02 -0.04 0.16 -0.09 -0.03 -0.05 0.08 6 7 -0.12 -0.01 -0.06 -0.02 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.01 -0.00 -0.07 0.12 -0.02 -0.02 0.07 -0.05 8 7 -0.01 0.01 0.01 0.10 -0.03 -0.10 0.02 0.06 -0.09 9 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 0.00 -0.03 -0.01 -0.02 -0.04 -0.02 0.04 11 6 0.04 0.01 0.01 -0.01 0.04 0.01 0.02 -0.11 -0.03 12 6 0.00 0.02 -0.00 0.03 -0.07 0.05 0.01 0.03 -0.03 13 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.08 14 6 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.02 -0.03 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.04 18 6 0.22 0.00 0.17 0.02 0.00 0.02 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.03 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.02 21 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.04 0.02 22 6 -0.01 0.03 -0.12 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 0.06 24 6 0.02 -0.07 0.25 0.01 -0.01 0.02 0.00 -0.00 0.00 25 6 0.00 0.02 -0.02 -0.03 -0.16 0.20 -0.02 -0.04 0.07 26 6 -0.09 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.05 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.00 29 6 -0.06 0.01 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.05 -0.01 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 0.01 -0.03 0.10 -0.21 -0.04 -0.23 0.75 0.26 33 1 0.02 -0.07 -0.01 -0.05 0.28 0.02 0.03 -0.14 0.06 34 1 -0.03 0.04 -0.01 0.13 -0.40 -0.04 -0.09 0.17 -0.02 35 1 0.03 0.01 0.04 -0.01 0.03 0.02 0.04 -0.11 -0.10 36 1 -0.00 -0.02 -0.02 0.01 0.01 -0.04 -0.03 -0.05 0.14 37 1 0.03 0.02 0.01 0.02 -0.02 -0.04 -0.08 0.05 0.12 38 1 0.00 0.00 0.00 -0.01 -0.00 0.03 0.10 0.01 -0.13 39 1 -0.02 -0.00 -0.01 -0.02 -0.00 -0.02 -0.03 0.00 -0.04 40 1 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.03 41 1 -0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.01 42 1 0.01 -0.01 -0.00 0.03 -0.05 0.01 0.13 -0.19 0.02 43 1 0.05 0.05 -0.18 0.01 0.01 -0.02 0.00 -0.01 -0.00 44 1 -0.06 0.06 0.02 0.48 -0.51 -0.12 0.09 -0.12 -0.00 45 1 -0.49 -0.07 -0.08 -0.05 -0.01 -0.01 0.01 0.00 0.00 46 1 0.25 0.19 -0.48 0.02 0.02 -0.05 -0.00 -0.00 0.01 47 1 -0.01 -0.01 0.03 -0.01 -0.00 0.01 0.01 0.00 -0.01 48 1 0.35 0.08 -0.04 0.03 0.01 -0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1337.8640 1345.6621 1356.6406 Red. masses -- 2.1911 3.2071 2.7396 Frc consts -- 2.3107 3.4216 2.9708 IR Inten -- 5.6794 32.3464 15.7046 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 3 9 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 5 7 0.00 0.00 -0.00 0.01 0.11 -0.08 -0.00 0.04 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.02 7 7 0.00 -0.00 0.00 0.01 -0.08 0.06 -0.00 -0.01 0.01 8 7 -0.00 -0.00 0.00 -0.02 -0.10 0.12 -0.00 -0.04 0.04 9 7 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.08 -0.02 -0.01 -0.06 -0.01 0.07 11 6 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.07 -0.05 12 6 -0.00 -0.00 0.00 0.01 -0.07 0.02 0.02 -0.05 -0.03 13 6 0.00 0.00 -0.00 -0.00 -0.05 0.17 0.05 0.04 -0.14 14 6 0.00 -0.00 0.00 0.01 0.02 -0.01 0.03 0.03 -0.02 15 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 16 6 -0.00 -0.00 0.00 0.09 0.04 -0.09 -0.08 -0.03 0.06 17 6 0.00 -0.00 0.00 -0.07 0.00 -0.07 0.08 -0.00 0.08 18 6 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.09 -0.00 -0.06 19 6 0.00 -0.00 0.00 -0.08 0.00 -0.07 0.07 -0.00 0.09 20 6 -0.00 -0.00 0.00 0.10 0.04 -0.06 -0.11 -0.03 0.04 21 6 -0.00 0.00 -0.00 -0.00 0.07 -0.06 0.01 0.03 -0.03 22 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 23 6 0.00 0.00 -0.00 -0.01 -0.03 0.12 0.01 0.03 -0.11 24 6 0.01 -0.01 0.05 0.01 -0.00 0.01 0.08 -0.00 0.07 25 6 0.00 0.00 -0.00 0.03 0.03 -0.08 0.02 -0.00 -0.02 26 6 -0.11 -0.01 -0.03 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 27 6 0.05 0.04 -0.10 0.00 0.00 -0.00 0.02 0.01 -0.03 28 6 0.01 0.02 -0.07 0.00 0.00 -0.01 0.02 0.02 -0.06 29 6 -0.06 0.00 -0.04 -0.01 -0.00 0.00 -0.07 -0.01 0.00 30 6 0.11 -0.05 0.23 0.00 -0.00 0.00 0.01 -0.00 0.02 31 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.01 0.01 -0.03 0.30 0.16 0.04 0.52 0.35 33 1 -0.00 0.02 0.00 -0.14 0.61 0.11 -0.11 0.40 0.19 34 1 0.01 -0.01 0.00 0.12 -0.35 -0.04 0.07 -0.10 -0.02 35 1 -0.00 0.00 0.00 0.01 -0.06 -0.06 -0.01 -0.06 -0.10 36 1 0.00 0.00 -0.00 -0.00 -0.04 0.05 -0.01 -0.01 0.11 37 1 0.00 -0.00 -0.00 -0.05 0.01 0.03 -0.09 0.01 0.07 38 1 -0.00 -0.00 0.01 0.03 0.00 -0.05 0.00 0.00 0.00 39 1 0.00 -0.00 0.00 -0.07 -0.00 -0.08 -0.00 -0.01 -0.00 40 1 0.00 -0.00 0.00 0.01 0.00 0.00 -0.08 -0.01 -0.05 41 1 -0.00 -0.00 0.00 -0.12 -0.03 0.01 0.09 0.02 -0.02 42 1 -0.01 0.01 -0.00 -0.14 0.25 -0.07 -0.02 0.07 -0.04 43 1 -0.06 -0.03 0.06 -0.00 -0.00 0.00 -0.04 -0.03 0.07 44 1 -0.00 0.00 -0.00 -0.08 0.11 0.00 -0.03 0.03 0.01 45 1 0.44 0.08 0.01 -0.05 -0.01 -0.01 -0.21 -0.03 -0.02 46 1 -0.21 -0.12 0.28 0.02 0.01 -0.03 0.06 0.04 -0.10 47 1 0.24 0.17 -0.41 -0.03 -0.02 0.03 -0.14 -0.08 0.18 48 1 -0.53 -0.08 -0.09 0.03 0.01 0.00 0.16 0.02 0.02 100 101 102 A A A Frequencies -- 1360.9631 1373.2480 1397.4222 Red. masses -- 3.1613 1.5635 2.3168 Frc consts -- 3.4499 1.7372 2.6656 IR Inten -- 1.3893 10.6011 41.4208 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 8 0.01 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.02 0.02 5 7 -0.01 0.03 -0.01 0.05 -0.03 0.01 -0.05 -0.02 0.09 6 7 -0.10 -0.01 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.01 7 7 -0.00 -0.01 0.01 0.03 -0.02 -0.02 -0.08 0.10 -0.00 8 7 -0.00 -0.03 0.03 -0.01 0.07 -0.06 0.01 -0.08 0.06 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.06 -0.02 0.04 -0.02 0.01 -0.01 -0.00 -0.03 -0.01 11 6 0.02 -0.04 -0.02 -0.01 0.03 0.01 0.04 0.03 0.05 12 6 0.01 -0.03 -0.01 0.00 -0.10 -0.07 0.02 -0.06 -0.06 13 6 0.03 0.02 -0.07 0.01 -0.00 -0.00 0.00 0.01 -0.01 14 6 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.02 -0.01 15 6 0.01 -0.00 0.02 0.01 -0.00 0.00 -0.02 0.00 -0.03 16 6 -0.04 -0.02 0.03 0.01 0.01 -0.01 0.01 0.00 -0.00 17 6 0.04 0.00 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.00 18 6 0.20 0.01 0.13 0.01 0.00 0.01 -0.01 -0.00 -0.01 19 6 0.04 -0.00 0.05 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 20 6 -0.06 -0.02 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 21 6 0.00 0.03 -0.03 0.00 -0.08 0.08 -0.02 0.13 -0.11 22 6 -0.05 0.00 -0.04 -0.00 0.00 -0.00 0.01 0.00 0.00 23 6 0.00 0.01 -0.06 0.01 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.15 0.01 -0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.02 -0.04 0.04 0.02 0.12 -0.12 -0.04 26 6 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.04 -0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.04 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.13 0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 30 6 -0.02 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.11 0.35 0.09 0.08 -0.17 -0.03 -0.20 -0.16 -0.26 33 1 -0.06 0.26 0.11 -0.20 0.62 0.35 -0.06 0.11 0.30 34 1 0.04 -0.12 -0.04 0.03 0.49 0.20 0.05 0.44 0.17 35 1 0.03 -0.03 -0.02 -0.02 0.01 0.00 0.03 0.04 0.07 36 1 -0.01 -0.02 0.06 0.01 -0.00 -0.04 -0.02 0.01 -0.02 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 -0.02 0.10 0.01 -0.17 0.20 0.02 -0.33 39 1 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 40 1 -0.05 -0.00 -0.03 0.00 -0.00 0.02 0.00 -0.00 0.01 41 1 0.04 0.01 -0.02 -0.05 -0.02 0.02 -0.02 -0.01 0.01 42 1 -0.00 0.04 -0.03 -0.12 0.07 0.10 0.30 -0.26 -0.13 43 1 0.11 0.07 -0.18 0.00 0.00 -0.01 -0.01 -0.00 0.02 44 1 -0.02 0.02 0.01 0.06 -0.02 -0.06 -0.20 0.08 0.19 45 1 0.36 0.06 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.10 -0.07 0.15 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.28 0.16 -0.36 0.01 0.00 -0.01 -0.01 -0.01 0.02 48 1 -0.30 -0.04 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1405.8272 1411.0636 1440.0673 Red. masses -- 1.4991 1.2474 1.3958 Frc consts -- 1.7456 1.4634 1.7055 IR Inten -- 22.2663 2.0015 191.9640 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.05 -0.03 5 7 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.02 6 7 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.02 0.03 -0.00 -0.00 0.00 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 0.05 0.03 -0.02 0.02 0.00 -0.01 -0.02 0.11 -0.00 11 6 -0.11 -0.00 -0.08 -0.05 0.01 -0.03 0.03 -0.02 -0.00 12 6 -0.01 -0.01 -0.01 -0.00 0.00 0.00 0.01 -0.05 -0.03 13 6 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 14 6 0.03 0.05 0.06 0.03 -0.07 -0.09 -0.01 -0.01 -0.01 15 6 0.05 -0.00 0.05 0.02 -0.01 0.03 -0.02 -0.00 -0.00 16 6 0.02 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.03 17 6 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 -0.03 -0.00 -0.00 18 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 19 6 -0.02 -0.00 -0.01 -0.01 -0.00 -0.01 -0.04 -0.01 -0.01 20 6 0.02 0.01 0.00 0.01 0.00 0.00 0.04 0.01 0.01 21 6 -0.01 0.03 -0.02 -0.00 0.00 -0.00 0.01 0.01 -0.03 22 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.03 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.62 -0.10 0.48 0.31 -0.06 0.24 -0.11 0.08 -0.06 33 1 0.00 -0.07 0.02 0.00 -0.02 -0.01 -0.02 -0.03 0.12 34 1 0.00 0.17 0.07 -0.00 0.03 0.01 0.04 0.27 0.13 35 1 -0.15 -0.21 -0.23 0.05 0.46 0.22 0.08 0.02 0.08 36 1 0.13 -0.11 -0.15 -0.22 0.30 0.36 -0.05 0.05 0.08 37 1 -0.12 -0.12 -0.24 -0.04 0.12 0.51 0.07 0.04 0.03 38 1 -0.05 -0.01 0.07 0.05 0.01 -0.07 -0.47 -0.06 0.74 39 1 0.02 -0.00 0.02 0.01 -0.00 0.02 0.03 -0.01 0.05 40 1 0.03 -0.00 0.04 0.02 -0.00 0.02 0.03 -0.01 0.06 41 1 -0.04 -0.01 0.02 -0.03 -0.01 0.01 -0.08 -0.03 0.04 42 1 0.08 -0.08 -0.03 0.01 -0.01 -0.00 0.02 0.01 -0.03 43 1 0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 44 1 -0.04 0.01 0.05 -0.01 0.01 0.01 0.05 -0.04 -0.02 45 1 -0.01 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.00 0.00 46 1 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 47 1 0.01 0.01 -0.03 0.01 0.01 -0.01 0.00 0.00 0.00 48 1 -0.03 -0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 106 107 108 A A A Frequencies -- 1450.6053 1459.9575 1488.5442 Red. masses -- 3.1056 3.7816 1.3855 Frc consts -- 3.8503 4.7491 1.8088 IR Inten -- 16.6690 30.0730 29.4282 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 -0.03 0.01 -0.05 0.00 -0.00 0.01 3 9 -0.00 0.00 -0.00 0.02 -0.00 0.03 -0.00 0.00 -0.00 4 8 0.00 -0.00 -0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 5 7 -0.00 -0.00 -0.00 0.02 -0.01 -0.02 0.08 -0.06 -0.06 6 7 0.04 0.00 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 -0.01 0.01 -0.02 0.01 0.02 8 7 0.00 -0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 9 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 -0.00 -0.07 0.06 -0.01 0.00 -0.01 11 6 0.00 -0.00 0.01 0.01 -0.00 0.01 0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.02 0.05 -0.00 -0.07 0.06 -0.04 13 6 0.00 -0.00 0.00 0.01 0.04 -0.14 0.00 -0.00 0.01 14 6 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 0.00 -0.00 15 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.21 0.00 0.18 -0.02 0.00 -0.02 17 6 0.00 0.00 -0.00 -0.14 -0.03 0.01 0.02 0.00 0.00 18 6 -0.11 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 -0.00 -0.17 -0.04 0.02 0.01 0.00 -0.01 20 6 -0.00 -0.00 -0.00 0.18 0.03 0.06 -0.02 -0.00 -0.01 21 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 -0.05 0.03 0.04 22 6 0.04 0.02 -0.04 0.00 0.00 -0.00 -0.00 -0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.03 -0.19 0.01 -0.00 0.02 24 6 0.09 -0.01 0.08 0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 0.00 -0.01 0.01 -0.00 0.01 -0.01 -0.00 26 6 0.18 0.06 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.16 -0.05 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.18 -0.05 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.15 0.05 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.02 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.13 0.11 -0.05 0.01 0.01 0.01 33 1 -0.00 -0.01 0.01 -0.01 -0.08 0.11 -0.09 -0.22 0.54 34 1 0.01 0.00 0.00 0.18 -0.29 -0.05 0.70 -0.24 0.20 35 1 0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.03 0.00 0.02 36 1 -0.00 0.00 -0.00 0.03 -0.06 -0.03 -0.01 -0.02 0.03 37 1 0.01 0.00 0.00 -0.02 -0.02 -0.05 -0.01 -0.00 -0.01 38 1 -0.01 -0.00 0.01 0.18 0.02 -0.31 -0.06 -0.01 0.08 39 1 -0.00 0.00 -0.00 0.08 -0.03 0.24 -0.01 0.00 -0.03 40 1 -0.00 0.00 -0.00 0.12 -0.05 0.32 -0.01 0.00 -0.02 41 1 0.00 0.00 -0.00 -0.42 -0.16 0.26 0.03 0.01 -0.02 42 1 0.00 -0.00 -0.00 -0.02 -0.00 0.02 0.03 -0.08 0.04 43 1 -0.11 -0.04 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.03 0.03 45 1 -0.49 -0.05 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 46 1 0.08 0.12 -0.35 0.00 0.00 -0.00 0.00 -0.00 0.00 47 1 0.06 0.12 -0.35 -0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.46 -0.04 -0.15 -0.00 -0.00 -0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1495.9369 1498.6206 1505.2996 Red. masses -- 2.2368 1.0566 1.1067 Frc consts -- 2.9492 1.3981 1.4775 IR Inten -- 24.9698 7.1210 13.8576 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 5 7 0.16 -0.13 -0.06 -0.01 0.01 0.00 -0.02 0.02 0.01 6 7 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 7 7 -0.08 0.08 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 8 7 -0.01 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 11 6 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.03 0.02 -0.02 12 6 -0.02 0.01 0.06 0.00 0.00 -0.01 0.00 -0.00 -0.01 13 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.02 0.00 -0.01 -0.03 -0.03 0.02 -0.04 0.03 -0.02 15 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 16 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.09 0.04 0.08 0.01 -0.00 -0.01 0.01 -0.01 -0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 23 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.09 -0.08 -0.04 -0.01 0.01 0.00 -0.01 0.01 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.03 0.02 0.03 0.04 0.08 0.10 -0.04 0.06 33 1 -0.05 0.50 -0.41 0.00 -0.04 0.05 0.01 -0.06 0.04 34 1 -0.34 -0.14 -0.16 0.04 -0.01 0.01 0.02 0.02 0.01 35 1 0.17 -0.14 0.07 -0.05 -0.33 -0.17 0.55 -0.28 0.31 36 1 -0.07 0.08 0.11 -0.03 0.60 -0.21 -0.20 -0.12 0.46 37 1 0.19 0.05 -0.09 0.60 0.26 0.07 0.21 -0.02 -0.40 38 1 -0.13 -0.02 0.22 0.03 0.00 -0.05 0.05 0.01 -0.09 39 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.00 42 1 0.05 -0.16 0.09 -0.01 0.01 -0.01 -0.01 0.02 -0.01 43 1 0.01 0.00 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.01 44 1 -0.21 0.11 0.17 0.02 -0.01 -0.01 0.03 -0.01 -0.02 45 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 46 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.03 47 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.02 48 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.01 112 113 114 A A A Frequencies -- 1510.9263 1531.1539 1555.9139 Red. masses -- 3.4308 3.2993 3.7539 Frc consts -- 4.6146 4.5574 5.3543 IR Inten -- 0.6088 153.3409 96.1002 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.04 6 7 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.08 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.10 -0.14 0.01 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 13 6 -0.00 -0.00 0.00 0.19 0.04 0.01 -0.00 -0.00 0.00 14 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.11 0.03 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.11 -0.06 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.15 -0.00 0.00 -0.00 18 6 -0.13 -0.09 0.25 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.09 0.02 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.09 -0.04 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.16 0.25 -0.03 22 6 0.08 0.07 -0.20 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.21 0.03 0.06 -0.00 0.00 -0.00 24 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.20 0.17 0.09 26 6 0.06 0.00 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.08 0.06 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.03 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.07 -0.01 0.08 0.00 -0.00 0.00 0.01 0.00 0.00 30 6 -0.12 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 31 6 0.01 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 -0.05 -0.00 -0.02 -0.01 0.02 0.00 0.01 -0.00 0.01 33 1 0.00 -0.02 0.00 -0.01 0.05 0.01 -0.02 0.17 -0.10 34 1 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.17 0.10 -0.05 35 1 0.16 -0.12 0.07 -0.01 0.01 -0.01 -0.00 0.00 -0.00 36 1 -0.08 0.09 0.12 0.01 -0.01 -0.01 0.00 -0.00 -0.01 37 1 0.17 0.05 -0.09 -0.02 -0.01 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.02 0.01 -0.03 39 1 -0.00 -0.00 -0.00 0.46 0.02 0.38 0.00 -0.00 -0.00 40 1 -0.00 -0.00 -0.00 0.38 0.02 0.25 -0.00 -0.00 0.00 41 1 -0.00 -0.00 -0.00 0.46 0.11 -0.05 0.00 0.00 0.00 42 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.38 -0.44 -0.07 43 1 -0.32 -0.09 0.07 -0.00 -0.00 -0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.42 -0.23 -0.33 45 1 -0.24 -0.06 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 46 1 -0.25 -0.15 0.35 -0.00 -0.00 0.00 -0.01 -0.00 0.01 47 1 -0.22 -0.13 0.29 -0.00 -0.00 0.00 -0.00 -0.00 0.01 48 1 -0.34 -0.08 0.06 -0.01 -0.00 0.00 -0.01 -0.00 0.00 115 116 117 A A A Frequencies -- 1559.9726 1562.7654 1604.8155 Red. masses -- 7.8681 3.3756 6.8718 Frc consts -- 11.2812 4.8572 10.4274 IR Inten -- 39.7575 42.3427 0.1051 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.01 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 7 -0.35 -0.12 0.17 -0.01 -0.00 0.00 -0.08 -0.03 0.06 7 7 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.03 -0.01 0.01 -0.00 0.00 -0.01 10 6 -0.01 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 11 6 -0.08 -0.02 0.00 -0.01 -0.00 -0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 13 6 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 6 -0.01 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 15 6 0.53 0.15 -0.16 0.05 0.01 -0.01 0.11 0.04 -0.05 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.02 0.04 -0.12 -0.15 -0.08 0.17 -0.00 0.04 -0.14 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.04 -0.04 0.11 0.05 0.04 -0.12 -0.01 -0.02 0.07 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.03 0.01 -0.06 0.18 0.06 -0.09 0.16 -0.07 0.34 25 6 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 0.01 0.03 -0.12 -0.01 -0.05 -0.17 0.02 -0.16 27 6 0.00 -0.02 0.08 -0.01 -0.03 0.09 -0.01 0.07 -0.23 28 6 -0.03 0.01 -0.06 -0.04 -0.05 0.13 -0.02 -0.08 0.24 29 6 -0.09 -0.00 -0.06 -0.13 -0.02 -0.02 0.17 -0.01 0.14 30 6 0.08 -0.02 0.11 0.12 0.05 -0.08 -0.14 0.06 -0.29 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.42 0.01 -0.26 -0.02 -0.00 -0.01 -0.10 -0.00 -0.06 33 1 0.01 -0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 34 1 -0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.09 -0.03 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.01 0.01 0.01 -0.01 0.02 0.02 37 1 0.12 0.03 -0.01 0.01 0.00 0.00 0.01 0.00 -0.00 38 1 -0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.03 -0.04 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.06 0.00 0.04 -0.22 -0.06 0.06 0.04 -0.01 0.06 44 1 0.03 -0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.16 -0.03 0.01 0.50 0.10 -0.01 0.28 0.10 -0.15 46 1 0.11 0.05 -0.08 0.23 0.12 -0.24 -0.27 -0.09 0.12 47 1 -0.06 -0.01 -0.02 0.26 0.14 -0.30 0.31 0.12 -0.20 48 1 0.17 0.05 -0.04 0.41 0.07 0.02 -0.27 -0.09 0.12 118 119 120 A A A Frequencies -- 1640.2108 1657.9207 1666.3913 Red. masses -- 8.4055 5.6991 7.3928 Frc consts -- 13.3233 9.2296 12.0952 IR Inten -- 79.3263 178.0446 155.7660 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 -0.00 3 9 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.02 -0.00 -0.00 4 8 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 7 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 7 7 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 9 7 0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.00 -0.00 0.00 10 6 -0.00 -0.01 0.04 -0.00 -0.00 0.00 0.02 0.00 0.01 11 6 0.01 -0.00 -0.00 0.01 0.00 0.00 0.01 -0.01 0.00 12 6 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.01 13 6 0.05 0.10 -0.35 0.00 0.00 -0.00 -0.22 -0.04 -0.03 14 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 -0.00 -0.04 -0.01 0.01 -0.00 0.00 -0.00 16 6 -0.13 -0.08 0.21 -0.00 -0.00 0.00 0.36 0.08 0.00 17 6 0.09 -0.04 0.25 -0.00 -0.00 -0.00 0.29 0.03 0.15 18 6 0.00 0.00 -0.00 0.03 0.01 0.00 0.00 0.00 -0.00 19 6 -0.06 0.06 -0.28 0.00 0.00 0.00 -0.31 -0.03 -0.16 20 6 0.14 0.09 -0.23 0.00 0.00 -0.00 -0.33 -0.08 0.03 21 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 -0.08 -0.13 0.45 -0.00 -0.00 0.00 0.22 0.04 0.02 24 6 0.00 0.00 -0.00 -0.18 -0.05 0.06 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 -0.00 0.00 0.30 0.07 -0.05 0.00 0.00 -0.00 27 6 -0.00 -0.00 0.00 0.22 0.09 -0.17 0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.21 -0.09 0.17 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 -0.29 -0.07 0.04 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.16 0.05 -0.06 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.03 0.04 -0.01 0.02 0.00 0.01 -0.03 0.02 -0.01 33 1 0.00 0.03 -0.02 0.00 -0.00 0.00 0.01 -0.00 -0.03 34 1 -0.04 -0.04 -0.04 0.00 -0.00 0.00 -0.03 -0.02 -0.02 35 1 -0.00 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 36 1 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.00 0.01 0.00 37 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 38 1 0.02 -0.00 -0.02 0.00 0.00 -0.00 -0.00 0.00 0.01 39 1 -0.33 -0.05 -0.12 0.00 -0.00 0.00 -0.19 0.03 -0.30 40 1 0.30 0.07 -0.00 -0.00 0.00 -0.00 0.21 -0.03 0.32 41 1 -0.28 -0.03 -0.14 -0.00 -0.00 0.00 0.31 0.11 -0.17 42 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 44 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.39 -0.04 -0.11 -0.00 -0.00 -0.00 46 1 0.00 0.00 -0.00 -0.10 -0.12 0.33 -0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 0.11 0.12 -0.33 0.00 0.00 -0.00 48 1 -0.00 -0.00 -0.00 0.36 0.04 0.11 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2334.4513 3066.3945 3100.3653 Red. masses -- 12.6837 1.0357 1.0839 Frc consts -- 40.7255 5.7376 6.1384 IR Inten -- 247.0248 30.4669 5.3765 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 9 7 -0.51 -0.17 0.23 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.05 0.03 -0.06 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 0.01 13 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 -0.00 -0.00 -0.04 -0.03 -0.01 -0.01 0.01 15 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 18 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 26 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 27 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.10 -0.03 0.04 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.70 0.23 -0.32 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.01 -0.00 0.01 -0.58 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.11 -0.02 -0.02 34 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 0.03 -0.07 35 1 0.00 0.00 -0.00 -0.27 -0.18 0.32 0.07 0.04 -0.07 36 1 -0.00 0.00 0.00 0.54 0.08 0.22 0.02 -0.00 0.01 37 1 0.00 -0.00 -0.00 -0.24 0.57 -0.21 -0.02 0.04 -0.01 38 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 39 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 41 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 124 125 126 A A A Frequencies -- 3104.4322 3137.2537 3163.5020 Red. masses -- 1.0629 1.1029 1.1024 Frc consts -- 6.0355 6.3956 6.5003 IR Inten -- 26.2023 36.3983 18.6518 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.04 -0.05 0.06 0.05 -0.04 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.08 -0.05 0.09 -0.02 -0.01 0.02 -0.07 -0.04 0.08 33 1 0.85 0.17 0.12 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.19 -0.17 0.38 -0.00 -0.00 0.00 0.01 0.01 -0.01 35 1 0.01 0.01 -0.01 -0.08 -0.03 0.07 -0.52 -0.33 0.62 36 1 -0.00 -0.00 0.00 0.64 0.11 0.26 -0.35 -0.05 -0.16 37 1 -0.00 0.01 -0.00 0.25 -0.62 0.21 0.10 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3178.9526 3208.4539 3213.7106 Red. masses -- 1.1040 1.0883 1.0904 Frc consts -- 6.5736 6.6007 6.6353 IR Inten -- 1.4988 8.8151 5.2971 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.07 0.03 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.02 -0.07 0.00 -0.00 0.00 27 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 0.00 -0.00 0.00 0.04 -0.00 0.03 -0.01 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.35 -0.32 0.75 -0.00 -0.00 0.00 -0.00 0.00 -0.00 35 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.04 0.00 -0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.02 -0.24 0.77 0.00 0.02 -0.06 46 1 -0.00 -0.00 -0.00 -0.03 0.00 -0.02 -0.26 0.00 -0.18 47 1 -0.00 0.00 -0.00 -0.48 0.01 -0.32 0.07 -0.00 0.04 48 1 -0.00 -0.00 0.00 -0.00 -0.03 0.09 -0.03 -0.28 0.90 130 131 132 A A A Frequencies -- 3223.1438 3223.6732 3234.3763 Red. masses -- 1.0956 1.0895 1.0937 Frc consts -- 6.7061 6.6709 6.7409 IR Inten -- 9.9608 1.6036 1.6187 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.07 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.05 28 6 -0.06 0.00 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.31 0.15 -0.35 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.02 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.29 -0.13 0.81 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.02 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.02 -0.17 0.55 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.06 -0.00 0.04 -0.00 0.00 -0.00 0.78 -0.01 0.52 47 1 0.67 -0.01 0.45 -0.00 0.00 -0.00 -0.04 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.09 0.30 133 134 135 A A A Frequencies -- 3236.4150 3240.5055 3271.2608 Red. masses -- 1.0936 1.0937 1.0967 Frc consts -- 6.7493 6.7668 6.9144 IR Inten -- 4.3680 0.6032 4.5119 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 9 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 7 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 17 6 0.05 0.02 -0.05 -0.01 -0.00 0.01 0.00 0.00 -0.00 18 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 19 6 0.01 0.00 -0.01 0.06 0.03 -0.06 0.00 0.00 -0.00 20 6 -0.02 0.01 -0.04 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.06 0.06 26 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 27 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 29 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 32 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 34 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 39 1 -0.55 -0.27 0.60 0.07 0.03 -0.07 -0.00 -0.00 0.00 40 1 -0.06 -0.03 0.07 -0.62 -0.31 0.70 -0.00 -0.00 0.00 41 1 0.16 -0.07 0.46 -0.01 0.00 -0.02 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.09 0.07 -0.19 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.69 -0.68 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3280.1804 3280.4444 3575.1029 Red. masses -- 1.1005 1.0948 1.0675 Frc consts -- 6.9764 6.9412 8.0385 IR Inten -- 1.4079 4.4893 509.3669 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.04 0.03 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 0.01 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.01 0.02 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 -0.33 0.83 0.00 0.00 -0.00 -0.00 0.00 0.00 43 1 0.00 -0.00 0.00 0.64 -0.06 0.76 -0.00 -0.00 0.00 44 1 -0.00 0.15 -0.15 0.00 -0.00 0.00 -0.00 0.01 -0.01 45 1 -0.00 -0.00 0.00 -0.00 -0.02 0.06 0.00 0.00 -0.00 46 1 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 48 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6708.16002******************** X 0.99972 0.01846 -0.01475 Y -0.01211 0.93627 0.35108 Z 0.02029 -0.35081 0.93623 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01291 0.00298 0.00283 Rotational constants (GHZ): 0.26904 0.06208 0.05894 Zero-point vibrational energy 939722.4 (Joules/Mol) 224.59904 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 15.07 20.93 32.58 53.09 58.93 (Kelvin) 70.75 81.15 95.62 103.53 137.46 177.81 198.82 208.20 233.60 266.41 286.80 306.22 323.66 341.82 344.35 397.38 406.93 410.47 430.78 458.86 487.18 509.92 553.51 571.73 586.68 588.78 638.96 674.22 691.98 743.51 757.78 772.95 818.45 819.40 838.69 841.69 879.43 883.73 897.24 917.77 948.40 951.62 986.06 994.31 1015.24 1033.53 1057.79 1078.35 1096.95 1112.18 1117.43 1119.42 1198.90 1210.02 1220.06 1237.11 1250.83 1253.50 1298.64 1312.27 1322.42 1388.36 1402.41 1403.75 1409.79 1415.71 1434.21 1455.79 1479.77 1484.30 1490.43 1528.48 1543.32 1592.21 1608.48 1626.74 1645.73 1671.22 1682.54 1687.37 1720.69 1733.53 1766.61 1777.32 1787.83 1799.12 1818.62 1877.33 1887.42 1896.10 1919.42 1924.89 1936.11 1951.90 1958.12 1975.80 2010.58 2022.67 2030.21 2071.94 2087.10 2100.55 2141.68 2152.32 2156.18 2165.79 2173.89 2202.99 2238.61 2244.45 2248.47 2308.97 2359.90 2385.38 2397.57 3358.75 4411.86 4460.73 4466.59 4513.81 4551.57 4573.80 4616.25 4623.81 4637.39 4638.15 4653.55 4656.48 4662.36 4706.61 4719.45 4719.83 5143.78 Zero-point correction= 0.357921 (Hartree/Particle) Thermal correction to Energy= 0.384460 Thermal correction to Enthalpy= 0.385404 Thermal correction to Gibbs Free Energy= 0.297062 Sum of electronic and zero-point Energies= -1795.085683 Sum of electronic and thermal Energies= -1795.059144 Sum of electronic and thermal Enthalpies= -1795.058200 Sum of electronic and thermal Free Energies= -1795.146542 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.252 101.843 185.932 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.033 Vibrational 239.475 95.882 104.784 Vibration 1 0.593 1.987 7.919 Vibration 2 0.593 1.986 7.267 Vibration 3 0.593 1.985 6.388 Vibration 4 0.594 1.982 5.419 Vibration 5 0.594 1.981 5.212 Vibration 6 0.595 1.978 4.850 Vibration 7 0.596 1.975 4.579 Vibration 8 0.598 1.970 4.256 Vibration 9 0.598 1.967 4.099 Vibration 10 0.603 1.952 3.543 Vibration 11 0.610 1.929 3.044 Vibration 12 0.614 1.915 2.829 Vibration 13 0.616 1.908 2.741 Vibration 14 0.622 1.889 2.522 Vibration 15 0.631 1.860 2.276 Vibration 16 0.637 1.841 2.139 Vibration 17 0.644 1.821 2.019 Vibration 18 0.650 1.803 1.919 Vibration 19 0.656 1.783 1.821 Vibration 20 0.657 1.780 1.808 Vibration 21 0.678 1.717 1.557 Vibration 22 0.682 1.705 1.516 Vibration 23 0.683 1.701 1.502 Vibration 24 0.692 1.675 1.420 Vibration 25 0.705 1.637 1.316 Vibration 26 0.719 1.598 1.219 Vibration 27 0.730 1.566 1.147 Vibration 28 0.754 1.503 1.021 Vibration 29 0.764 1.476 0.972 Vibration 30 0.772 1.453 0.935 Vibration 31 0.774 1.450 0.929 Vibration 32 0.804 1.374 0.814 Vibration 33 0.826 1.320 0.741 Vibration 34 0.837 1.292 0.708 Vibration 35 0.872 1.213 0.617 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.571 Vibration 38 0.925 1.099 0.506 Vibration 39 0.926 1.097 0.505 Vibration 40 0.940 1.068 0.480 Vibration 41 0.942 1.064 0.476 Vibration 42 0.970 1.008 0.431 Vibration 43 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.229601-136 -136.639027 -314.622987 Total V=0 0.984508D+28 27.993219 64.456769 Vib (Bot) 0.231062-152 -152.636271 -351.458003 Vib (Bot) 1 0.197827D+02 1.296285 2.984807 Vib (Bot) 2 0.142444D+02 1.153644 2.656363 Vib (Bot) 3 0.914681D+01 0.961270 2.213405 Vib (Bot) 4 0.560847D+01 0.748844 1.724278 Vib (Bot) 5 0.505150D+01 0.703421 1.619686 Vib (Bot) 6 0.420403D+01 0.623666 1.436045 Vib (Bot) 7 0.366271D+01 0.563803 1.298205 Vib (Bot) 8 0.310479D+01 0.492032 1.132945 Vib (Bot) 9 0.286545D+01 0.457193 1.052726 Vib (Bot) 10 0.214994D+01 0.332427 0.765441 Vib (Bot) 11 0.165220D+01 0.218062 0.502105 Vib (Bot) 12 0.147220D+01 0.167967 0.386759 Vib (Bot) 13 0.140332D+01 0.147155 0.338838 Vib (Bot) 14 0.124428D+01 0.094918 0.218557 Vib (Bot) 15 0.108275D+01 0.034530 0.079508 Vib (Bot) 16 0.100055D+01 0.000239 0.000550 Vib (Bot) 17 0.932146D+00 -0.030516 -0.070266 Vib (Bot) 18 0.877471D+00 -0.056767 -0.130712 Vib (Bot) 19 0.826246D+00 -0.082891 -0.190863 Vib (Bot) 20 0.819511D+00 -0.086445 -0.199047 Vib (Bot) 21 0.697497D+00 -0.156458 -0.360258 Vib (Bot) 22 0.678750D+00 -0.168290 -0.387502 Vib (Bot) 23 0.672018D+00 -0.172619 -0.397471 Vib (Bot) 24 0.635397D+00 -0.196955 -0.453505 Vib (Bot) 25 0.589813D+00 -0.229285 -0.527949 Vib (Bot) 26 0.548856D+00 -0.260542 -0.599920 Vib (Bot) 27 0.519085D+00 -0.284762 -0.655688 Vib (Bot) 28 0.468430D+00 -0.329355 -0.758368 Vib (Bot) 29 0.449400D+00 -0.347367 -0.799841 Vib (Bot) 30 0.434611D+00 -0.361900 -0.833305 Vib (Bot) 31 0.432588D+00 -0.363925 -0.837969 Vib (Bot) 32 0.387984D+00 -0.411186 -0.946790 Vib (Bot) 33 0.360370D+00 -0.443252 -1.020624 Vib (Bot) 34 0.347458D+00 -0.459097 -1.057110 Vib (Bot) 35 0.313276D+00 -0.504072 -1.160669 Vib (Bot) 36 0.304592D+00 -0.516282 -1.188783 Vib (Bot) 37 0.295682D+00 -0.529174 -1.218469 Vib (Bot) 38 0.270860D+00 -0.567255 -1.306154 Vib (Bot) 39 0.270373D+00 -0.568036 -1.307952 Vib (Bot) 40 0.260648D+00 -0.583946 -1.344584 Vib (Bot) 41 0.259171D+00 -0.586413 -1.350266 Vib (Bot) 42 0.241464D+00 -0.617148 -1.421035 Vib (Bot) 43 0.239542D+00 -0.620617 -1.429025 Vib (V=0) 0.990775D+12 11.995975 27.621753 Vib (V=0) 1 0.202890D+02 1.307261 3.010079 Vib (V=0) 2 0.147532D+02 1.168885 2.691457 Vib (V=0) 3 0.966046D+01 0.984998 2.268042 Vib (V=0) 4 0.613071D+01 0.787511 1.813311 Vib (V=0) 5 0.557619D+01 0.746337 1.718505 Vib (V=0) 6 0.473366D+01 0.675197 1.554699 Vib (V=0) 7 0.419669D+01 0.622906 1.434295 Vib (V=0) 8 0.364479D+01 0.561672 1.293298 Vib (V=0) 9 0.340875D+01 0.532595 1.226345 Vib (V=0) 10 0.270732D+01 0.432539 0.995959 Vib (V=0) 11 0.222620D+01 0.347563 0.800294 Vib (V=0) 12 0.205479D+01 0.312768 0.720175 Vib (V=0) 13 0.198973D+01 0.298794 0.687999 Vib (V=0) 14 0.184098D+01 0.265050 0.610299 Vib (V=0) 15 0.169263D+01 0.228561 0.526281 Vib (V=0) 16 0.161853D+01 0.209120 0.481516 Vib (V=0) 17 0.155778D+01 0.192506 0.443261 Vib (V=0) 18 0.150993D+01 0.178956 0.412062 Vib (V=0) 19 0.146575D+01 0.166061 0.382370 Vib (V=0) 20 0.146000D+01 0.164353 0.378436 Vib (V=0) 21 0.135820D+01 0.132963 0.306158 Vib (V=0) 22 0.134303D+01 0.128086 0.294929 Vib (V=0) 23 0.133762D+01 0.126333 0.290892 Vib (V=0) 24 0.130854D+01 0.116785 0.268908 Vib (V=0) 25 0.127323D+01 0.104906 0.241555 Vib (V=0) 26 0.124246D+01 0.094281 0.217091 Vib (V=0) 27 0.122073D+01 0.086619 0.199447 Vib (V=0) 28 0.118515D+01 0.073772 0.169867 Vib (V=0) 29 0.117228D+01 0.069031 0.158951 Vib (V=0) 30 0.116249D+01 0.065387 0.150560 Vib (V=0) 31 0.116116D+01 0.064892 0.149420 Vib (V=0) 32 0.113288D+01 0.054182 0.124759 Vib (V=0) 33 0.111633D+01 0.047794 0.110049 Vib (V=0) 34 0.110887D+01 0.044882 0.103345 Vib (V=0) 35 0.109004D+01 0.037441 0.086210 Vib (V=0) 36 0.108547D+01 0.035618 0.082014 Vib (V=0) 37 0.108089D+01 0.033780 0.077781 Vib (V=0) 38 0.106865D+01 0.028836 0.066398 Vib (V=0) 39 0.106842D+01 0.028742 0.066181 Vib (V=0) 40 0.106386D+01 0.026884 0.061903 Vib (V=0) 41 0.106318D+01 0.026606 0.061263 Vib (V=0) 42 0.105525D+01 0.023356 0.053780 Vib (V=0) 43 0.105442D+01 0.023013 0.052990 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276631D+08 7.441901 17.135610 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000617 -0.000003315 -0.000002371 2 9 0.000000435 -0.000002846 -0.000000815 3 9 -0.000000150 0.000000805 -0.000000214 4 8 -0.000000268 0.000001521 0.000000642 5 7 -0.000000420 -0.000001161 0.000003391 6 7 0.000000161 -0.000000131 -0.000001428 7 7 -0.000000385 0.000000443 0.000003767 8 7 -0.000000422 -0.000001734 0.000005929 9 7 -0.000000369 0.000003473 -0.000000029 10 6 -0.000000066 -0.000000133 0.000000048 11 6 0.000000269 -0.000000474 -0.000001777 12 6 0.000000134 -0.000001768 0.000001440 13 6 -0.000000108 0.000000173 0.000000013 14 6 0.000000204 0.000001118 -0.000003096 15 6 0.000000304 -0.000001096 -0.000001827 16 6 0.000000294 -0.000001174 -0.000000505 17 6 -0.000000159 0.000001795 0.000000509 18 6 0.000000418 -0.000000972 -0.000001748 19 6 0.000000239 -0.000001056 -0.000000422 20 6 -0.000000256 0.000002074 0.000000244 21 6 -0.000000349 -0.000002188 0.000004351 22 6 0.000000592 -0.000002779 -0.000002088 23 6 -0.000000087 0.000000600 -0.000000090 24 6 0.000000197 -0.000000073 -0.000001312 25 6 -0.000000526 0.000000004 0.000005505 26 6 0.000000139 -0.000000954 -0.000001517 27 6 -0.000000122 0.000001663 -0.000000645 28 6 0.000000128 -0.000000038 -0.000001139 29 6 -0.000000307 0.000002599 -0.000000395 30 6 -0.000000086 0.000001797 -0.000000722 31 6 -0.000000446 0.000002638 -0.000000205 32 1 0.000000480 -0.000001594 -0.000002306 33 1 0.000000043 -0.000001591 0.000001548 34 1 0.000000242 -0.000002837 0.000000987 35 1 0.000000013 0.000002208 -0.000002677 36 1 0.000000184 0.000001507 -0.000003159 37 1 0.000000404 0.000000724 -0.000004447 38 1 -0.000000419 0.000001625 0.000001939 39 1 -0.000000458 0.000002909 0.000000691 40 1 0.000000353 -0.000002169 -0.000000839 41 1 -0.000000502 0.000003328 0.000000561 42 1 0.000000088 -0.000003537 0.000003677 43 1 0.000000756 -0.000003775 -0.000002263 44 1 -0.000000868 0.000001050 0.000006610 45 1 0.000000518 -0.000002293 -0.000001932 46 1 -0.000000207 0.000002347 -0.000000584 47 1 0.000000267 -0.000000691 -0.000001308 48 1 -0.000000499 0.000003979 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006610 RMS 0.000001804 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000299 RMS 0.000000041 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 --- 0.00054 0.00230 0.00279 0.00337 0.00459 Eigenvalues --- 0.00593 0.00905 0.01089 0.01455 0.01508 Eigenvalues --- 0.01564 0.01646 0.01711 0.01746 0.01753 Eigenvalues --- 0.01858 0.01942 0.02205 0.02237 0.02313 Eigenvalues --- 0.02346 0.02401 0.02407 0.02486 0.02493 Eigenvalues --- 0.02685 0.02721 0.02848 0.02861 0.03353 Eigenvalues --- 0.03703 0.03729 0.03801 0.04233 0.04407 Eigenvalues --- 0.04562 0.04647 0.04775 0.04915 0.05225 Eigenvalues --- 0.05396 0.05787 0.06134 0.06572 0.07261 Eigenvalues --- 0.07624 0.08016 0.08239 0.08259 0.09654 Eigenvalues --- 0.10035 0.10711 0.11155 0.11265 0.11716 Eigenvalues --- 0.11847 0.11986 0.12029 0.12234 0.12406 Eigenvalues --- 0.12834 0.13576 0.14256 0.14808 0.15622 Eigenvalues --- 0.16285 0.17382 0.17544 0.17708 0.17898 Eigenvalues --- 0.18282 0.18565 0.18945 0.19150 0.19413 Eigenvalues --- 0.19632 0.20166 0.20499 0.20694 0.20889 Eigenvalues --- 0.21826 0.22720 0.23019 0.23243 0.24386 Eigenvalues --- 0.25784 0.26271 0.26513 0.27008 0.28412 Eigenvalues --- 0.28542 0.29343 0.29813 0.30890 0.31446 Eigenvalues --- 0.33698 0.34064 0.34196 0.34523 0.34629 Eigenvalues --- 0.34753 0.35275 0.35508 0.35896 0.36040 Eigenvalues --- 0.36386 0.36679 0.36749 0.36798 0.36878 Eigenvalues --- 0.37347 0.37430 0.37478 0.37719 0.38109 Eigenvalues --- 0.38134 0.38996 0.40059 0.41468 0.42298 Eigenvalues --- 0.42413 0.42870 0.43820 0.44453 0.45770 Eigenvalues --- 0.46207 0.46572 0.46993 0.47059 0.48226 Eigenvalues --- 0.49032 0.49801 0.51422 0.52590 0.53002 Eigenvalues --- 0.56668 0.60218 1.23352 Angle between quadratic step and forces= 78.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33814 -0.00000 0.00000 -0.00000 -0.00000 3.33814 R2 3.25771 0.00000 0.00000 0.00000 0.00000 3.25771 R3 2.57296 -0.00000 0.00000 -0.00000 -0.00000 2.57296 R4 2.54970 0.00000 0.00000 0.00000 0.00000 2.54970 R5 2.67568 -0.00000 0.00000 0.00000 0.00000 2.67568 R6 1.84891 0.00000 0.00000 0.00000 0.00000 1.84891 R7 2.57537 0.00000 0.00000 0.00000 0.00000 2.57537 R8 2.75624 0.00000 0.00000 0.00000 0.00000 2.75624 R9 2.54553 -0.00000 0.00000 -0.00000 -0.00000 2.54553 R10 2.45666 0.00000 0.00000 -0.00000 -0.00000 2.45666 R11 2.61750 0.00000 0.00000 0.00000 0.00000 2.61750 R12 2.50763 -0.00000 0.00000 -0.00000 -0.00000 2.50763 R13 2.50967 -0.00000 0.00000 -0.00000 -0.00000 2.50967 R14 2.56826 0.00000 0.00000 0.00000 0.00000 2.56826 R15 2.20057 0.00000 0.00000 0.00000 0.00000 2.20057 R16 2.97109 -0.00000 0.00000 -0.00000 -0.00000 2.97109 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90998 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85854 -0.00000 0.00000 -0.00000 -0.00000 2.85854 R21 2.06553 -0.00000 0.00000 -0.00000 -0.00000 2.06553 R22 2.06319 0.00000 0.00000 0.00000 0.00000 2.06319 R23 2.05799 -0.00000 0.00000 -0.00000 -0.00000 2.05799 R24 2.64288 -0.00000 0.00000 -0.00000 -0.00000 2.64288 R25 2.64668 -0.00000 0.00000 -0.00000 -0.00000 2.64668 R26 2.06112 -0.00000 0.00000 -0.00000 -0.00000 2.06112 R27 2.06476 -0.00000 0.00000 -0.00000 -0.00000 2.06476 R28 2.06593 -0.00000 0.00000 -0.00000 -0.00000 2.06593 R29 2.62246 -0.00000 0.00000 -0.00000 -0.00000 2.62246 R30 2.63608 0.00000 0.00000 0.00000 0.00000 2.63608 R31 2.04670 -0.00000 0.00000 -0.00000 -0.00000 2.04670 R32 2.59822 0.00000 0.00000 0.00000 0.00000 2.59822 R33 2.78600 -0.00000 0.00000 -0.00000 -0.00000 2.78600 R34 2.62592 0.00000 0.00000 0.00000 0.00000 2.62592 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62415 0.00000 0.00000 0.00000 0.00000 2.62415 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00000 -0.00000 -0.00000 2.04225 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65945 -0.00000 0.00000 -0.00000 -0.00000 2.65945 R41 2.65831 -0.00000 0.00000 -0.00000 -0.00000 2.65831 R42 2.04316 -0.00000 0.00000 -0.00000 -0.00000 2.04316 R43 2.62210 0.00000 0.00000 0.00000 0.00000 2.62211 R44 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R45 2.62405 -0.00000 0.00000 -0.00000 -0.00000 2.62405 R46 2.04681 -0.00000 0.00000 -0.00000 -0.00000 2.04681 R47 2.65833 0.00000 0.00000 0.00000 0.00000 2.65833 R48 2.04914 0.00000 0.00000 0.00000 0.00000 2.04914 R49 2.65589 -0.00000 0.00000 -0.00000 -0.00000 2.65589 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04942 R51 2.70508 -0.00000 0.00000 -0.00000 -0.00000 2.70508 A1 1.55793 -0.00000 0.00000 -0.00000 -0.00000 1.55793 A2 1.87564 -0.00000 0.00000 -0.00000 -0.00000 1.87564 A3 2.10127 0.00000 0.00000 -0.00000 -0.00000 2.10127 A4 1.90665 0.00000 0.00000 0.00000 0.00000 1.90665 A5 2.27512 -0.00000 0.00000 -0.00000 -0.00000 2.27512 A6 1.96261 0.00000 0.00000 0.00000 0.00000 1.96261 A7 1.79287 -0.00000 0.00000 -0.00000 -0.00000 1.79287 A8 1.79306 0.00000 0.00000 0.00000 0.00000 1.79306 A9 1.87059 0.00000 0.00000 0.00000 0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93049 0.00000 0.00000 0.00000 0.00000 1.93049 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91033 0.00000 0.00000 0.00000 0.00000 1.91033 A14 1.92814 0.00000 0.00000 0.00000 0.00000 1.92814 A15 1.94555 0.00000 0.00000 0.00000 0.00000 1.94555 A16 1.97973 0.00000 0.00000 0.00000 0.00000 1.97973 A17 1.85175 -0.00000 0.00000 -0.00000 -0.00000 1.85175 A18 1.91836 0.00000 0.00000 0.00000 0.00000 1.91836 A19 1.89485 0.00000 0.00000 -0.00000 -0.00000 1.89485 A20 1.86906 -0.00000 0.00000 -0.00000 -0.00000 1.86906 A21 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0.00000 0.00000 -0.00153 D121 0.00065 -0.00000 0.00000 -0.00000 -0.00000 0.00065 D122 -3.14137 -0.00000 0.00000 -0.00000 -0.00000 -3.14137 D123 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 D124 -0.00054 0.00000 0.00000 0.00000 0.00000 -0.00054 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-7.950267D-13 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7665 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7239 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3616 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3492 -DE/DX = 0.0 ! ! R5 R(4,10) 1.4159 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3628 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4585 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3851 -DE/DX = 0.0 ! ! R12 R(7,25) 1.327 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3281 -DE/DX = 0.0 ! ! R14 R(8,25) 1.3591 -DE/DX = 0.0 ! ! R15 R(9,31) 1.1645 -DE/DX = 0.0 ! ! R16 R(10,11) 1.5722 -DE/DX = 0.0 ! ! R17 R(10,12) 1.5555 -DE/DX = 0.0 ! ! R18 R(10,13) 1.5425 -DE/DX = 0.0 ! ! R19 R(11,14) 1.5399 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5127 -DE/DX = 0.0 ! ! R21 R(11,32) 1.093 -DE/DX = 0.0 ! ! R22 R(12,33) 1.0918 -DE/DX = 0.0 ! ! R23 R(12,34) 1.089 -DE/DX = 0.0 ! ! R24 R(13,16) 1.3986 -DE/DX = 0.0 ! ! R25 R(13,17) 1.4006 -DE/DX = 0.0 ! ! R26 R(14,35) 1.0907 -DE/DX = 0.0 ! ! R27 R(14,36) 1.0926 -DE/DX = 0.0 ! ! R28 R(14,37) 1.0932 -DE/DX = 0.0 ! ! R29 R(16,19) 1.3877 -DE/DX = 0.0 ! ! R30 R(17,20) 1.395 -DE/DX = 0.0 ! ! R31 R(17,39) 1.0831 -DE/DX = 0.0 ! ! R32 R(18,22) 1.3749 -DE/DX = 0.0 ! ! R33 R(18,24) 1.4743 -DE/DX = 0.0 ! ! R34 R(19,23) 1.3896 -DE/DX = 0.0 ! ! R35 R(19,40) 1.083 -DE/DX = 0.0 ! ! R36 R(20,23) 1.3886 -DE/DX = 0.0 ! ! R37 R(20,41) 1.0838 -DE/DX = 0.0 ! ! R38 R(21,42) 1.0807 -DE/DX = 0.0 ! ! R39 R(22,43) 1.0798 -DE/DX = 0.0 ! ! R40 R(24,26) 1.4073 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4067 -DE/DX = 0.0 ! ! R42 R(25,44) 1.0812 -DE/DX = 0.0 ! ! R43 R(26,28) 1.3876 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0844 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4067 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4054 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4315 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2627 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4661 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3938 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2432 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3546 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.449 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7241 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.735 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1767 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0966 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6089 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9715 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4539 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4742 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4719 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4302 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0972 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9139 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.5669 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.0891 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.989 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.241 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3208 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7027 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.283 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2278 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9333 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8905 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1758 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.504 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.7134 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8867 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8082 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6078 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2595 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3693 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6878 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.9067 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2466 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9165 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8369 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2351 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0001 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7635 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5047 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0213 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.474 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.2483 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9813 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7704 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4455 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5087 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0457 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5343 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8196 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6451 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4125 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.55 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0374 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5261 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.416 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0578 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7407 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.6939 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5654 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7616 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6478 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5901 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9663 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3784 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6549 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9843 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.8955 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1202 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9022 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1934 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9044 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8811 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2419 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.877 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7006 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1123 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.187 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9915 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9829 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3843 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3213 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.192 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7196 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3808 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3465 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.366 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9208 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.127 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5858 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.2288 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.996 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.2345 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.951 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1757 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1468 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8015 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0689 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2764 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4632 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.2728 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.3165 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6122 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3662 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8839 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3442 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9826 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4527 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8028 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.1404 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.5654 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1509 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6089 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9031 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3805 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.8533 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4409 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.1572 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7452 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.7988 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1305 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.9754 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.4807 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8511 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0489 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.5929 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.0754 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.763 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.4883 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3688 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.38 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8654 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.3858 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6555 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9685 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.5065 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.9968 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3792 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8412 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8298 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5461 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.9918 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.3709 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -69.9673 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.0866 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.5751 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3325 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.3293 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0879 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.9694 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6719 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2708 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9893 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4373 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3277 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8382 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1701 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1058 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8859 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0624 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9851 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5037 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.419 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0186 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.9206 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9039 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.0019 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.1468 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.8837 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.9339 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.0357 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9853 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0982 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0063 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9102 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9656 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.1186 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1105 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8053 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8618 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.3479 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.1081 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.6822 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.8903 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0183 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0803 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9889 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0639 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9614 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7299 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1676 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0087 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.947 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9162 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0098 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9857 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.888 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0878 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0372 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.987 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9931 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0311 -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 0.331563D+01 0.842749D+01 0.281111D+02 x -0.214060D+01 -0.544086D+01 -0.181488D+02 y -0.134675D+01 -0.342309D+01 -0.114182D+02 z 0.214418D+01 0.544995D+01 0.181791D+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 0.373371D+03 0.553279D+02 0.615605D+02 aniso 0.281630D+03 0.417332D+02 0.464344D+02 xx 0.504475D+03 0.747555D+02 0.831768D+02 yx 0.514498D+02 0.762408D+01 0.848293D+01 yy 0.239365D+03 0.354703D+02 0.394660D+02 zx -0.412157D+02 -0.610754D+01 -0.679555D+01 zy -0.671970D+02 -0.995757D+01 -0.110793D+02 zz 0.376272D+03 0.557577D+02 0.620389D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.75202705 -1.28237399 3.57711079 9 -2.57993061 0.47830661 7.36934013 9 -11.34301896 -0.88631566 7.73073484 8 -2.88963375 -0.25119739 -0.69795787 7 -2.74762161 4.69565174 1.87413465 7 2.79028009 -2.01810839 -0.81541299 7 -3.87087855 4.93969539 -0.43048002 7 -5.11903583 8.09382673 2.17195087 7 9.91216939 -2.18261342 -13.36528640 6 -2.33392277 -0.00878230 1.90813270 6 -0.46989023 -2.21130898 2.61638234 6 -1.04262426 2.58958330 2.37842835 6 -4.76360646 -0.24313206 3.50144899 6 -1.52616352 -4.80077018 1.81204464 6 2.16050570 -1.86009238 1.55388433 6 -4.78649844 0.00850405 6.13222461 6 -7.09747613 -0.73809413 2.35558908 6 5.35758005 -1.67430223 -1.19231216 6 -6.95039046 -0.19431398 7.59977900 6 -9.32689331 -0.96006287 3.74460147 6 -3.52112915 6.58933587 3.38918222 6 6.71880736 -1.25276034 0.98026996 6 -9.20875275 -0.68016810 6.35110670 6 6.36930003 -1.78230757 -3.78587106 6 -5.27560501 6.99725650 -0.14515121 6 8.97243538 -1.55948746 -4.28257679 6 4.70827890 -2.11502151 -5.83450503 6 9.89118333 -1.66009143 -6.73639333 6 5.60576928 -2.21965678 -8.29807657 6 8.20971095 -1.99171279 -8.76848861 6 9.14834543 -2.09728942 -11.30330106 1 -0.30220657 -2.18001464 4.67485234 1 0.58250894 2.75838604 1.11858691 1 -0.40967600 2.76710037 4.32860524 1 -1.68147762 -4.91125071 -0.24024812 1 -3.39149572 -5.11736715 2.63879755 1 -0.26720657 -6.30525614 2.45980826 1 -3.52823529 1.38214753 -1.28346910 1 -7.14068471 -0.96421950 0.32188233 1 -6.86795270 0.01973812 9.63345505 1 -11.12120599 -1.34397989 2.83473779 1 -2.87802709 6.79817262 5.31625186 1 8.72180916 -0.93049794 1.19978750 1 -6.43653537 7.72161147 -1.66240200 1 10.30335120 -1.31110674 -2.74442612 1 2.70270950 -2.28730601 -5.46380211 1 11.90181219 -1.48697696 -7.09191248 1 4.30459383 -2.47527782 -9.86067428 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.331563D+01 0.842749D+01 0.281111D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.331563D+01 0.842749D+01 0.281111D+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 0.373371D+03 0.553279D+02 0.615605D+02 aniso 0.281630D+03 0.417332D+02 0.464344D+02 xx 0.406146D+03 0.601847D+02 0.669645D+02 yx -0.270488D+01 -0.400822D+00 -0.445975D+00 yy 0.210144D+03 0.311401D+02 0.346481D+02 zx -0.591792D+02 -0.876946D+01 -0.975734D+01 zy 0.236956D+02 0.351132D+01 0.390688D+01 zz 0.503822D+03 0.746588D+02 0.830691D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RB3LYP\6-31G(d,p)\C22H17F2N5O1 S1\JACOL\10-Jun-2023\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenCh k RB3LYP/6-31G(d,p) Freq\\gaussian input\\0,1\S,0.7641286496,-1.779945 4098,2.5719852313\F,-3.5776498773,-1.1388192307,1.7432772077\F,-7.0495 671621,-1.1277966866,-1.4201988472\O,-0.8824541173,0.2739244618,-1.280 0616947\N,-2.1219378948,2.0645881599,0.7119450631\N,1.5514542905,-1.02 08129013,0.2404540536\N,-1.7990982735,2.7708092435,-0.4080187515\N,-3. 4473108007,3.8184861562,0.73409964\N,8.6676699865,0.9981842811,-1.6564 954908\C,-1.573597016,-0.2176373468,-0.1462657374\C,-0.8932301369,-1.5 757059688,0.2595207922\C,-1.4428755853,0.809689803,1.014335259\C,-3.05 84785229,-0.4669432066,-0.4814654912\C,-0.8176899528,-2.5467993335,-0. 9331852643\C,0.4797810775,-1.4017626213,0.8700644537\C,-3.9875140356,- 0.9106605281,0.4650851972\C,-3.5477128642,-0.2596511979,-1.7773281281\ C,2.6659234568,-0.9924451324,1.0624691853\C,-5.3270380468,-1.140319376 7,0.1844311265\C,-4.8846874122,-0.4760249147,-2.1113626699\C,-3.104838 9755,2.7058181036,1.373183879\C,2.4261552003,-1.3734169074,2.361612882 3\C,-5.7520720448,-0.9129549213,-1.1188610622\C,3.9609561946,-0.571666 2011,0.4973515506\C,-2.6251641171,3.8075828795,-0.3480315407\C,5.14071 51942,-0.5781753256,1.264605209\C,4.0324050087,-0.1497759334,-0.842704 6682\C,6.3506369408,-0.1760738405,0.7171369181\C,5.2375975291,0.254294 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Elapsed time: 0 days 0 hours 54 minutes 40.6 seconds. File lengths (MBytes): RWF= 1796 Int= 0 D2E= 0 Chk= 43 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 10 06:47:09 2023.