Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_water.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_B3LYP_opt_water.log Initial command: /opt/g16/l1.exe "/tmp/Gau-17909.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= 17911. 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=water) ---------------------------------------------------------------------- 1/7=1,18=20,19=15,26=6,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2101,71=1,72=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,25=1,30=1,70=2105,71=1,72=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7/30=1/1,2,3,16; 1/7=1,18=20,19=15,26=6/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- gaussian input -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S 0.74322 -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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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 = 0.01102 SCF Done: E(RB3LYP) = -1795.44375955 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92387 -24.72463 -24.71675 -19.15272 -14.43702 Alpha occ. eigenvalues -- -14.37623 -14.34419 -14.34409 -14.33880 -10.28932 Alpha occ. eigenvalues -- -10.28631 -10.27631 -10.26576 -10.26426 -10.24830 Alpha occ. eigenvalues -- -10.24513 -10.24109 -10.23873 -10.23801 -10.22897 Alpha occ. eigenvalues -- -10.22355 -10.21905 -10.21660 -10.21582 -10.21168 Alpha occ. eigenvalues -- -10.20881 -10.20820 -10.20818 -10.20467 -10.20256 Alpha occ. eigenvalues -- -10.18106 -7.98498 -5.94876 -5.94519 -5.94239 Alpha occ. eigenvalues -- -1.23192 -1.22947 -1.09285 -1.03686 -0.97584 Alpha occ. eigenvalues -- -0.91767 -0.91554 -0.87900 -0.87805 -0.85577 Alpha occ. eigenvalues -- -0.82486 -0.80757 -0.79906 -0.77238 -0.76616 Alpha occ. eigenvalues -- -0.76498 -0.74616 -0.72949 -0.67425 -0.65836 Alpha occ. eigenvalues -- -0.64037 -0.63956 -0.63793 -0.62702 -0.60990 Alpha occ. eigenvalues -- -0.60203 -0.58996 -0.56565 -0.56146 -0.54783 Alpha occ. eigenvalues -- -0.54186 -0.53649 -0.51972 -0.51733 -0.49922 Alpha occ. eigenvalues -- -0.49564 -0.48550 -0.47752 -0.47600 -0.46709 Alpha occ. eigenvalues -- -0.46594 -0.45828 -0.45228 -0.44790 -0.44326 Alpha occ. eigenvalues -- -0.43881 -0.43653 -0.43371 -0.43131 -0.42603 Alpha occ. eigenvalues -- -0.41505 -0.40585 -0.40237 -0.39324 -0.38903 Alpha occ. eigenvalues -- -0.37940 -0.37705 -0.37236 -0.36964 -0.36715 Alpha occ. eigenvalues -- -0.36384 -0.36116 -0.35945 -0.35380 -0.34979 Alpha occ. eigenvalues -- -0.33830 -0.32815 -0.30573 -0.29860 -0.29590 Alpha occ. eigenvalues -- -0.29226 -0.28480 -0.27785 -0.27382 -0.27157 Alpha occ. eigenvalues -- -0.26468 -0.25086 -0.23027 Alpha virt. eigenvalues -- -0.06633 -0.03274 -0.01815 -0.01614 -0.00873 Alpha virt. eigenvalues -- -0.00668 0.00846 0.02745 0.03345 0.03891 Alpha virt. eigenvalues -- 0.07668 0.08210 0.09453 0.10131 0.10323 Alpha virt. eigenvalues -- 0.11948 0.12135 0.12347 0.13162 0.13991 Alpha virt. eigenvalues -- 0.14151 0.14409 0.14680 0.14923 0.15992 Alpha virt. eigenvalues -- 0.16478 0.16793 0.16989 0.17559 0.17600 Alpha virt. eigenvalues -- 0.18146 0.19203 0.19289 0.20137 0.20663 Alpha virt. eigenvalues -- 0.20830 0.21546 0.21971 0.23034 0.23779 Alpha virt. eigenvalues -- 0.24413 0.24755 0.25348 0.26248 0.26896 Alpha virt. eigenvalues -- 0.28372 0.29475 0.29614 0.30323 0.31509 Alpha virt. eigenvalues -- 0.32359 0.32627 0.33750 0.34588 0.35876 Alpha virt. eigenvalues -- 0.36748 0.37409 0.37937 0.39432 0.39600 Alpha virt. eigenvalues -- 0.42206 0.42889 0.43865 0.44114 0.47311 Alpha virt. eigenvalues -- 0.47884 0.48950 0.49193 0.50016 0.50764 Alpha virt. eigenvalues -- 0.51107 0.51588 0.51663 0.52236 0.53323 Alpha virt. eigenvalues -- 0.53427 0.53658 0.53895 0.54122 0.55311 Alpha virt. eigenvalues -- 0.55884 0.56241 0.56330 0.57267 0.57451 Alpha virt. eigenvalues -- 0.57829 0.57986 0.58284 0.58696 0.59223 Alpha virt. eigenvalues -- 0.59498 0.59836 0.60693 0.61195 0.61517 Alpha virt. eigenvalues -- 0.62380 0.63383 0.63688 0.64371 0.64484 Alpha virt. eigenvalues -- 0.64728 0.64813 0.65080 0.65458 0.66603 Alpha virt. eigenvalues -- 0.67346 0.68499 0.69782 0.69979 0.71289 Alpha virt. eigenvalues -- 0.71523 0.72658 0.73265 0.73694 0.74649 Alpha virt. eigenvalues -- 0.75845 0.76489 0.77244 0.77399 0.77777 Alpha virt. eigenvalues -- 0.78247 0.78738 0.78844 0.79537 0.79838 Alpha virt. eigenvalues -- 0.80371 0.80902 0.81464 0.81840 0.82494 Alpha virt. eigenvalues -- 0.82762 0.82990 0.83270 0.84396 0.85108 Alpha virt. eigenvalues -- 0.85824 0.85940 0.86679 0.86946 0.87227 Alpha virt. eigenvalues -- 0.87863 0.88296 0.88878 0.89286 0.90477 Alpha virt. eigenvalues -- 0.91521 0.92136 0.93144 0.93826 0.94333 Alpha virt. eigenvalues -- 0.94659 0.95056 0.96283 0.97181 0.97655 Alpha virt. eigenvalues -- 0.97965 0.98644 0.99379 1.00663 1.01290 Alpha virt. eigenvalues -- 1.02692 1.04009 1.04423 1.06116 1.07882 Alpha virt. eigenvalues -- 1.09701 1.10682 1.11476 1.12203 1.13129 Alpha virt. eigenvalues -- 1.13947 1.14391 1.15630 1.16207 1.16792 Alpha virt. eigenvalues -- 1.17839 1.18559 1.20144 1.20939 1.21288 Alpha virt. eigenvalues -- 1.22068 1.22555 1.24882 1.25684 1.26650 Alpha virt. eigenvalues -- 1.27173 1.27518 1.29616 1.29930 1.31275 Alpha virt. eigenvalues -- 1.31732 1.33044 1.33886 1.34825 1.35306 Alpha virt. eigenvalues -- 1.35533 1.36606 1.36831 1.37220 1.37402 Alpha virt. eigenvalues -- 1.38015 1.38378 1.38818 1.39915 1.40611 Alpha virt. eigenvalues -- 1.41747 1.42703 1.43076 1.43772 1.44831 Alpha virt. eigenvalues -- 1.45740 1.46744 1.47396 1.48238 1.49310 Alpha virt. eigenvalues -- 1.50583 1.51106 1.52191 1.52600 1.54212 Alpha virt. eigenvalues -- 1.55673 1.57555 1.58802 1.61906 1.62542 Alpha virt. eigenvalues -- 1.63967 1.65219 1.67007 1.67740 1.69683 Alpha virt. eigenvalues -- 1.71226 1.72144 1.73751 1.74227 1.74985 Alpha virt. eigenvalues -- 1.75627 1.76009 1.76812 1.77185 1.78474 Alpha virt. eigenvalues -- 1.79205 1.79842 1.80276 1.80944 1.81084 Alpha virt. eigenvalues -- 1.81374 1.82360 1.83949 1.84403 1.85171 Alpha virt. eigenvalues -- 1.86106 1.87296 1.88165 1.89021 1.90059 Alpha virt. eigenvalues -- 1.90843 1.91205 1.91385 1.92445 1.92566 Alpha virt. eigenvalues -- 1.93118 1.93210 1.94008 1.94759 1.95582 Alpha virt. eigenvalues -- 1.96271 1.96414 1.97001 1.97231 1.98984 Alpha virt. eigenvalues -- 1.99404 2.00174 2.01791 2.02648 2.04240 Alpha virt. eigenvalues -- 2.04634 2.05157 2.05639 2.06176 2.07297 Alpha virt. eigenvalues -- 2.07536 2.08749 2.09748 2.10289 2.11080 Alpha virt. eigenvalues -- 2.11460 2.12148 2.13624 2.14353 2.15113 Alpha virt. eigenvalues -- 2.16375 2.17185 2.18822 2.20078 2.21429 Alpha virt. eigenvalues -- 2.22110 2.23228 2.23836 2.24851 2.25027 Alpha virt. eigenvalues -- 2.26257 2.26482 2.27008 2.27357 2.29260 Alpha virt. eigenvalues -- 2.29387 2.30160 2.30334 2.31287 2.32099 Alpha virt. eigenvalues -- 2.33778 2.34415 2.34942 2.36380 2.37169 Alpha virt. eigenvalues -- 2.37885 2.38959 2.39667 2.40049 2.40563 Alpha virt. eigenvalues -- 2.41188 2.43285 2.44651 2.45089 2.45939 Alpha virt. eigenvalues -- 2.47094 2.48079 2.48225 2.49238 2.49418 Alpha virt. eigenvalues -- 2.49876 2.51611 2.52684 2.53233 2.54985 Alpha virt. eigenvalues -- 2.56011 2.56341 2.56940 2.57480 2.57900 Alpha virt. eigenvalues -- 2.58244 2.58986 2.59383 2.60230 2.60733 Alpha virt. eigenvalues -- 2.61058 2.63126 2.64060 2.65027 2.65347 Alpha virt. eigenvalues -- 2.66747 2.67757 2.68003 2.68421 2.68999 Alpha virt. eigenvalues -- 2.70889 2.72039 2.74105 2.74753 2.75257 Alpha virt. eigenvalues -- 2.76239 2.77760 2.78342 2.79171 2.81284 Alpha virt. eigenvalues -- 2.82084 2.82906 2.83304 2.85954 2.87927 Alpha virt. eigenvalues -- 2.88770 2.90372 2.90498 2.92582 2.93502 Alpha virt. eigenvalues -- 2.95194 2.97094 3.00223 3.03071 3.04056 Alpha virt. eigenvalues -- 3.05167 3.05633 3.07537 3.09211 3.11562 Alpha virt. eigenvalues -- 3.12523 3.17087 3.17884 3.18855 3.19122 Alpha virt. eigenvalues -- 3.22888 3.24788 3.25274 3.29788 3.31182 Alpha virt. eigenvalues -- 3.34572 3.35274 3.38019 3.39406 3.44719 Alpha virt. eigenvalues -- 3.45823 3.46548 3.47025 3.48733 3.51014 Alpha virt. eigenvalues -- 3.53123 3.54624 3.55824 3.76879 3.77529 Alpha virt. eigenvalues -- 3.82370 3.94755 4.00782 4.03963 4.04994 Alpha virt. eigenvalues -- 4.07038 4.08624 4.12259 4.13245 4.14077 Alpha virt. eigenvalues -- 4.14860 4.17278 4.20525 4.26549 4.30052 Alpha virt. eigenvalues -- 4.33549 4.35539 4.39623 4.41410 4.41681 Alpha virt. eigenvalues -- 4.42524 4.46510 4.51206 4.56949 4.62400 Alpha virt. eigenvalues -- 4.62555 4.74059 4.83947 4.89315 5.28039 Alpha virt. eigenvalues -- 5.63151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.391257 -0.000062 -0.000000 -0.000028 0.000011 -0.083895 2 F -0.000062 9.105268 -0.000001 0.000014 -0.000464 -0.000000 3 F -0.000000 -0.000001 9.082345 0.000000 -0.000000 -0.000000 4 O -0.000028 0.000014 0.000000 8.230493 -0.005080 0.003584 5 N 0.000011 -0.000464 -0.000000 -0.005080 6.702355 0.000014 6 N -0.083895 -0.000000 -0.000000 0.003584 0.000014 6.914051 7 N -0.000001 -0.000003 -0.000000 -0.017083 0.259686 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000015 -0.073916 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001311 0.000708 0.000000 0.218247 -0.034887 -0.003005 11 C -0.060402 -0.006282 -0.000000 -0.059404 0.003354 -0.059798 12 C 0.002149 -0.004003 -0.000000 -0.040938 0.239039 -0.004014 13 C -0.000147 -0.057573 0.000028 -0.050875 -0.006434 0.000069 14 C 0.003017 0.000089 -0.000000 -0.004168 -0.000071 -0.006794 15 C 0.283530 -0.000025 0.000000 -0.003311 0.000305 0.438104 16 C -0.000074 0.270606 0.003296 0.003024 -0.000365 -0.000000 17 C 0.000004 0.002902 0.003103 -0.007836 0.000933 0.000001 18 C -0.075907 -0.000000 -0.000000 0.000308 -0.000004 0.406493 19 C -0.000001 -0.037356 -0.038012 -0.000054 -0.000037 0.000000 20 C -0.000000 -0.000011 -0.041615 0.000884 0.000001 0.000000 21 C -0.000001 0.000044 0.000000 -0.000207 0.389620 -0.000000 22 C 0.307964 0.000000 0.000000 -0.000010 -0.000000 -0.108522 23 C -0.000000 0.002478 0.291297 -0.000013 0.000010 0.000000 24 C 0.004192 -0.000000 0.000000 0.000015 -0.000000 -0.062867 25 C 0.000000 -0.000000 0.000000 0.000267 -0.100955 -0.000000 26 C 0.000274 0.000000 0.000000 0.000000 0.000000 0.005084 27 C 0.000134 -0.000000 0.000000 -0.000075 0.000000 -0.010794 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 -0.001259 0.014150 0.000000 0.003250 -0.000008 0.003992 33 H -0.001057 0.000155 0.000000 -0.000434 -0.036422 0.002900 34 H 0.001454 0.013650 0.000000 0.003468 -0.032363 0.000164 35 H 0.000260 -0.000002 -0.000000 0.008320 -0.000002 0.007440 36 H -0.000195 0.000004 0.000000 -0.000351 -0.000001 0.000282 37 H 0.001310 -0.000000 0.000000 0.000221 0.000001 -0.000349 38 H 0.000014 0.000001 0.000000 0.282002 -0.008215 0.000033 39 H 0.000000 -0.000020 -0.000022 0.021940 0.000048 -0.000000 40 H 0.000000 -0.000511 -0.001741 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.001073 0.000003 -0.000001 0.000000 42 H -0.000000 0.000344 0.000000 0.000001 -0.041879 -0.000000 43 H -0.030545 0.000000 -0.000000 -0.000000 0.000000 0.004524 44 H 0.000000 -0.000000 0.000000 0.000004 0.005238 -0.000000 45 H -0.000029 0.000000 0.000000 0.000000 -0.000000 -0.000010 46 H 0.000151 -0.000000 -0.000000 0.000342 -0.000000 0.019536 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 -0.001311 -0.060402 0.002149 2 F -0.000003 0.000002 0.000000 0.000708 -0.006282 -0.004003 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.017083 -0.000015 -0.000000 0.218247 -0.059404 -0.040938 5 N 0.259686 -0.073916 0.000000 -0.034887 0.003354 0.239039 6 N 0.000003 0.000000 -0.000000 -0.003005 -0.059798 -0.004014 7 N 6.827904 -0.060611 0.000000 -0.000514 -0.000015 -0.053871 8 N -0.060611 6.745177 0.000000 -0.000164 0.000001 0.005134 9 N 0.000000 0.000000 6.735469 -0.000000 0.000000 0.000000 10 C -0.000514 -0.000164 -0.000000 4.918687 0.345082 0.332196 11 C -0.000015 0.000001 0.000000 0.345082 5.085343 -0.046844 12 C -0.053871 0.005134 0.000000 0.332196 -0.046844 5.018952 13 C -0.000807 -0.000327 -0.000000 0.278560 -0.059600 -0.060651 14 C -0.000001 -0.000000 -0.000000 -0.038084 0.360601 0.004758 15 C -0.000016 -0.000000 0.000000 -0.033442 0.321857 -0.007876 16 C -0.000022 -0.000043 0.000000 -0.051858 -0.000528 -0.005136 17 C 0.000598 -0.000069 -0.000000 -0.041015 -0.003102 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35 H -0.000000 -0.000000 0.000000 0.000182 -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 0.506636 -0.000000 0.002109 -0.000012 -0.000001 0.000000 44 H -0.000000 0.538168 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002109 -0.000000 0.583598 -0.000146 -0.005124 0.000016 46 H -0.000012 -0.000000 -0.000146 0.573929 0.000015 -0.005149 47 H -0.000001 0.000000 -0.005124 0.000015 0.570159 -0.000151 48 H 0.000000 0.000000 0.000016 -0.005149 -0.000151 0.572642 Mulliken charges: 1 1 S 0.259175 2 F -0.304103 3 F -0.297607 4 O -0.586508 5 N -0.259512 6 N -0.466910 7 N -0.323926 8 N -0.497330 9 N -0.534359 10 C 0.247937 11 C -0.097638 12 C -0.074347 13 C 0.030943 14 C -0.312413 15 C 0.064137 16 C 0.318239 17 C -0.129045 18 C 0.256810 19 C -0.194538 20 C -0.145651 21 C 0.285096 22 C -0.339729 23 C 0.355576 24 C 0.094969 25 C 0.228800 26 C -0.135369 27 C -0.124065 28 C -0.093869 29 C -0.088683 30 C 0.092434 31 C 0.254219 32 H 0.126425 33 H 0.165373 34 H 0.155750 35 H 0.133912 36 H 0.116690 37 H 0.116359 38 H 0.334249 39 H 0.123097 40 H 0.137425 41 H 0.124446 42 H 0.167009 43 H 0.167167 44 H 0.141729 45 H 0.120359 46 H 0.125647 47 H 0.131652 48 H 0.129980 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.259175 2 F -0.304103 3 F -0.297607 4 O -0.252259 5 N -0.259512 6 N -0.466910 7 N -0.323926 8 N -0.497330 9 N -0.534359 10 C 0.247937 11 C 0.028787 12 C 0.246776 13 C 0.030943 14 C 0.054548 15 C 0.064137 16 C 0.318239 17 C -0.005948 18 C 0.256810 19 C -0.057113 20 C -0.021205 21 C 0.452105 22 C -0.172562 23 C 0.355576 24 C 0.094969 25 C 0.370529 26 C -0.015010 27 C 0.001582 28 C 0.037783 29 C 0.041297 30 C 0.092434 31 C 0.254219 Electronic spatial extent (au): = 17493.2802 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.3436 Y= -3.5276 Z= 5.3938 Tot= 8.3720 Quadrupole moment (field-independent basis, Debye-Ang): XX= -252.1878 YY= -190.7306 ZZ= -167.3719 XY= -6.6640 XZ= 25.9641 YZ= -5.6447 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.7577 YY= 12.6995 ZZ= 36.0582 XY= -6.6640 XZ= 25.9641 YZ= -5.6447 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -625.9825 YYY= 5.4449 ZZZ= -38.5316 XYY= 12.8084 XXY= -152.8083 XXZ= 225.3951 XZZ= -28.3094 YZZ= 14.2170 YYZ= -35.8756 XYZ= 23.7986 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25720.9296 YYYY= -3118.5952 ZZZZ= -1946.2718 XXXY= -884.1633 XXXZ= 1637.6682 YYYX= 330.8662 YYYZ= 56.8604 ZZZX= 21.1551 ZZZY= 166.4208 XXYY= -3930.1163 XXZZ= -3395.8566 YYZZ= -827.4456 XXYZ= 118.7732 YYXZ= 58.3749 ZZXY= -61.5270 N-N= 3.079373168151D+03 E-N=-1.035960824167D+04 KE= 1.781584676577D+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 0.001193039 0.000620173 -0.001406737 2 9 -0.000403509 -0.000088805 -0.001575346 3 9 -0.002432342 -0.000331736 -0.000639051 4 8 0.001542712 0.001425936 -0.002083309 5 7 -0.001871350 0.001201540 0.000974495 6 7 0.000870591 0.000492521 -0.001864721 7 7 -0.000751312 0.001312076 0.000291630 8 7 -0.000212280 0.001301985 -0.001139856 9 7 0.001443414 0.000523633 -0.000682651 10 6 -0.001537006 -0.000873419 0.002415116 11 6 -0.000473120 -0.000000702 0.000477468 12 6 0.000100560 -0.001223829 0.000773863 13 6 0.000279923 0.000133312 -0.000581795 14 6 -0.000277994 -0.000097844 0.000497901 15 6 -0.001773379 -0.000921003 0.002388527 16 6 0.000367943 -0.000336994 0.001863182 17 6 0.000540293 -0.000016080 0.000305649 18 6 0.000312422 -0.000058674 0.000666209 19 6 -0.000680826 -0.000089720 -0.000068745 20 6 -0.001003420 0.000050055 -0.000820664 21 6 0.001458158 -0.004320990 0.002539498 22 6 -0.000038606 -0.000256110 0.000169820 23 6 0.003622261 0.000433884 0.001105221 24 6 -0.000721343 -0.000116233 0.000289801 25 6 0.001230992 0.001199946 -0.002851896 26 6 0.000591468 -0.000397742 0.001244889 27 6 0.000514814 0.000161255 -0.000256580 28 6 0.001197900 -0.000103030 0.000872341 29 6 -0.000337077 0.000663633 -0.002107388 30 6 -0.000161239 -0.000075934 0.000120910 31 6 -0.002498851 -0.000824790 0.000988192 32 1 0.000396440 0.000062550 -0.000537809 33 1 -0.000377333 0.000362350 0.000445281 34 1 0.000392005 0.000316866 -0.000327556 35 1 -0.000003533 -0.000499887 -0.000433000 36 1 0.000133748 -0.000045598 -0.000016747 37 1 -0.000118787 0.000149554 -0.000034521 38 1 -0.000815345 -0.000101911 -0.000223978 39 1 -0.000622419 0.000127441 -0.000343735 40 1 0.000104969 -0.000008091 0.000208195 41 1 0.000290971 0.000061911 -0.000198719 42 1 0.000330269 -0.000089914 -0.000048202 43 1 -0.000037455 -0.000083803 0.000217801 44 1 0.000095265 0.000067057 -0.000280424 45 1 0.000209279 0.000246162 -0.000357818 46 1 0.000759427 0.000324014 -0.000387149 47 1 -0.000414616 -0.000210673 0.000414288 48 1 -0.000415720 -0.000064338 -0.000001881 ------------------------------------------------------------------- Cartesian Forces: Max 0.004320990 RMS 0.001004423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003624714 RMS 0.000633081 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=-7.58399596D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08895541 RMS(Int)= 0.00258658 Iteration 2 RMS(Cart)= 0.00474198 RMS(Int)= 0.00000888 Iteration 3 RMS(Cart)= 0.00001207 RMS(Int)= 0.00000661 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34508 -0.00099 0.00000 -0.00334 -0.00334 3.34174 R2 3.26271 -0.00101 0.00000 -0.00352 -0.00352 3.25919 R3 2.57759 -0.00160 0.00000 -0.00306 -0.00306 2.57453 R4 2.54268 0.00253 0.00000 0.00452 0.00452 2.54720 R5 2.66779 0.00266 0.00000 0.00607 0.00607 2.67387 R6 1.84799 0.00004 0.00000 0.00008 0.00008 1.84807 R7 2.57324 0.00170 0.00000 0.00288 0.00288 2.57612 R8 2.75199 0.00056 0.00000 0.00149 0.00149 2.75348 R9 2.55070 -0.00222 0.00000 -0.00413 -0.00413 2.54657 R10 2.45109 0.00248 0.00000 0.00386 0.00386 2.45495 R11 2.61489 0.00154 0.00000 0.00335 0.00335 2.61824 R12 2.50900 -0.00092 0.00000 -0.00159 -0.00159 2.50741 R13 2.50273 0.00362 0.00000 0.00617 0.00617 2.50890 R14 2.56601 0.00139 0.00000 0.00287 0.00287 2.56888 R15 2.19914 0.00168 0.00000 0.00134 0.00134 2.20048 R16 2.97246 0.00067 0.00000 0.00260 0.00260 2.97506 R17 2.93909 0.00039 0.00000 0.00144 0.00144 2.94053 R18 2.91495 0.00010 0.00000 0.00035 0.00035 2.91530 R19 2.90944 0.00028 0.00000 0.00097 0.00097 2.91041 R20 2.85632 0.00075 0.00000 0.00240 0.00240 2.85872 R21 2.06770 -0.00063 0.00000 -0.00184 -0.00184 2.06586 R22 2.06366 -0.00025 0.00000 -0.00071 -0.00071 2.06295 R23 2.05889 -0.00054 0.00000 -0.00155 -0.00155 2.05735 R24 2.64102 0.00038 0.00000 0.00083 0.00083 2.64186 R25 2.64636 0.00053 0.00000 0.00121 0.00121 2.64757 R26 2.06043 0.00011 0.00000 0.00031 0.00031 2.06074 R27 2.06510 -0.00011 0.00000 -0.00031 -0.00031 2.06479 R28 2.06632 -0.00018 0.00000 -0.00054 -0.00054 2.06578 R29 2.62193 0.00001 0.00000 0.00001 0.00001 2.62194 R30 2.63489 0.00016 0.00000 0.00037 0.00037 2.63526 R31 2.04710 -0.00012 0.00000 -0.00035 -0.00035 2.04675 R32 2.59785 -0.00016 0.00000 -0.00047 -0.00047 2.59738 R33 2.78599 0.00013 0.00000 0.00036 0.00036 2.78635 R34 2.62685 -0.00006 0.00000 -0.00016 -0.00016 2.62670 R35 2.04646 0.00009 0.00000 0.00024 0.00024 2.04670 R36 2.62501 0.00002 0.00000 0.00002 0.00002 2.62504 R37 2.04818 0.00009 0.00000 0.00026 0.00026 2.04845 R38 2.04283 -0.00014 0.00000 -0.00039 -0.00039 2.04244 R39 2.04052 0.00015 0.00000 0.00041 0.00041 2.04094 R40 2.65668 0.00103 0.00000 0.00231 0.00231 2.65899 R41 2.65658 0.00134 0.00000 0.00298 0.00298 2.65956 R42 2.04273 0.00025 0.00000 0.00069 0.00069 2.04342 R43 2.62246 -0.00035 0.00000 -0.00072 -0.00072 2.62174 R44 2.05053 -0.00042 0.00000 -0.00119 -0.00119 2.04934 R45 2.62445 -0.00055 0.00000 -0.00116 -0.00116 2.62329 R46 2.04773 -0.00043 0.00000 -0.00120 -0.00120 2.04654 R47 2.65648 0.00106 0.00000 0.00238 0.00238 2.65886 R48 2.04966 -0.00012 0.00000 -0.00033 -0.00033 2.04933 R49 2.65456 0.00070 0.00000 0.00157 0.00157 2.65613 R50 2.04987 -0.00003 0.00000 -0.00009 -0.00009 2.04977 R51 2.70765 -0.00113 0.00000 -0.00277 -0.00277 2.70487 A1 1.55421 0.00110 0.00000 0.00338 0.00339 1.55760 A2 1.88035 -0.00050 0.00000 -0.00311 -0.00311 1.87723 A3 2.09895 -0.00033 0.00000 -0.00099 -0.00099 2.09796 A4 1.90495 0.00058 0.00000 0.00176 0.00176 1.90670 A5 2.27888 -0.00024 0.00000 -0.00062 -0.00062 2.27825 A6 1.96577 -0.00075 0.00000 -0.00162 -0.00162 1.96415 A7 1.79023 0.00149 0.00000 0.00505 0.00505 1.79528 A8 1.79080 0.00121 0.00000 0.00679 0.00678 1.79758 A9 1.87027 0.00077 0.00000 0.00680 0.00680 1.87707 A10 1.90410 -0.00028 0.00000 -0.00171 -0.00172 1.90238 A11 1.93188 -0.00046 0.00000 -0.00480 -0.00480 1.92708 A12 1.91944 -0.00024 0.00000 0.00007 0.00007 1.91951 A13 1.90703 -0.00030 0.00000 -0.00165 -0.00165 1.90538 A14 1.93022 0.00051 0.00000 0.00144 0.00144 1.93166 A15 1.94117 0.00034 0.00000 0.00461 0.00457 1.94574 A16 1.97544 0.00028 0.00000 0.00580 0.00577 1.98121 A17 1.85296 -0.00019 0.00000 -0.00375 -0.00374 1.84923 A18 1.91660 -0.00011 0.00000 0.00278 0.00273 1.91932 A19 1.90259 -0.00035 0.00000 -0.00793 -0.00792 1.89466 A20 1.87154 -0.00002 0.00000 -0.00265 -0.00264 1.86890 A21 1.95486 -0.00051 0.00000 -0.00205 -0.00206 1.95280 A22 1.89171 -0.00043 0.00000 -0.00652 -0.00652 1.88518 A23 1.87492 0.00038 0.00000 0.00379 0.00379 1.87871 A24 1.89069 0.00061 0.00000 0.00327 0.00325 1.89394 A25 1.94157 0.00022 0.00000 0.00353 0.00352 1.94509 A26 1.90925 -0.00029 0.00000 -0.00238 -0.00238 1.90687 A27 2.14895 -0.00045 0.00000 -0.00189 -0.00189 2.14705 A28 2.10690 0.00045 0.00000 0.00173 0.00173 2.10863 A29 2.02730 0.00000 0.00000 0.00015 0.00015 2.02745 A30 1.91999 0.00097 0.00000 0.00685 0.00684 1.92684 A31 1.93281 -0.00003 0.00000 -0.00044 -0.00045 1.93237 A32 1.91992 -0.00021 0.00000 -0.00186 -0.00187 1.91806 A33 1.90125 -0.00038 0.00000 -0.00137 -0.00138 1.89987 A34 1.89792 -0.00033 0.00000 -0.00152 -0.00152 1.89640 A35 1.89130 -0.00004 0.00000 -0.00180 -0.00180 1.88950 A36 1.97900 -0.00053 0.00000 -0.00150 -0.00151 1.97749 A37 2.10844 -0.00016 0.00000 -0.00107 -0.00109 2.10736 A38 2.19537 0.00069 0.00000 0.00232 0.00231 2.19767 A39 2.08094 -0.00000 0.00000 -0.00004 -0.00005 2.08089 A40 2.04026 0.00004 0.00000 0.00013 0.00012 2.04038 A41 2.16199 -0.00004 0.00000 -0.00009 -0.00010 2.16189 A42 2.13277 0.00006 0.00000 0.00047 0.00047 2.13324 A43 2.05302 0.00067 0.00000 0.00417 0.00417 2.05719 A44 2.09736 -0.00074 0.00000 -0.00461 -0.00461 2.09275 A45 1.99731 0.00023 0.00000 0.00097 0.00097 1.99827 A46 2.07256 0.00136 0.00000 0.00539 0.00539 2.07794 A47 2.21331 -0.00159 0.00000 -0.00635 -0.00635 2.20696 A48 2.04788 -0.00025 0.00000 -0.00121 -0.00121 2.04667 A49 2.11256 -0.00009 0.00000 -0.00077 -0.00077 2.11179 A50 2.12275 0.00035 0.00000 0.00198 0.00198 2.12472 A51 2.06996 -0.00047 0.00000 -0.00206 -0.00206 2.06791 A52 2.12265 -0.00012 0.00000 -0.00116 -0.00116 2.12149 A53 2.09058 0.00059 0.00000 0.00322 0.00322 2.09379 A54 1.93194 -0.00135 0.00000 -0.00552 -0.00553 1.92641 A55 2.14314 0.00040 0.00000 0.00101 0.00101 2.14416 A56 2.20809 0.00096 0.00000 0.00451 0.00451 2.21260 A57 1.92847 -0.00005 0.00000 -0.00123 -0.00124 1.92723 A58 2.10588 -0.00016 0.00000 -0.00056 -0.00055 2.10532 A59 2.24883 0.00021 0.00000 0.00178 0.00178 2.25061 A60 2.07020 -0.00021 0.00000 -0.00080 -0.00080 2.06940 A61 2.08652 -0.00049 0.00000 -0.00193 -0.00193 2.08459 A62 2.12646 0.00069 0.00000 0.00273 0.00273 2.12919 A63 2.12836 -0.00127 0.00000 -0.00510 -0.00510 2.12326 A64 2.08484 0.00117 0.00000 0.00464 0.00464 2.08948 A65 2.06998 0.00010 0.00000 0.00046 0.00046 2.07044 A66 2.00683 -0.00192 0.00000 -0.00806 -0.00806 1.99877 A67 2.12226 0.00078 0.00000 0.00290 0.00290 2.12516 A68 2.15409 0.00114 0.00000 0.00515 0.00515 2.15924 A69 2.11130 -0.00015 0.00000 -0.00052 -0.00052 2.11078 A70 2.09860 0.00030 0.00000 0.00168 0.00168 2.10028 A71 2.07326 -0.00015 0.00000 -0.00115 -0.00115 2.07211 A72 2.10886 0.00040 0.00000 0.00184 0.00184 2.11070 A73 2.07053 0.00063 0.00000 0.00420 0.00420 2.07473 A74 2.10380 -0.00102 0.00000 -0.00605 -0.00605 2.09775 A75 2.09464 -0.00053 0.00000 -0.00223 -0.00223 2.09241 A76 2.10087 -0.00036 0.00000 -0.00279 -0.00279 2.09808 A77 2.08767 0.00090 0.00000 0.00502 0.00502 2.09269 A78 2.09664 -0.00098 0.00000 -0.00437 -0.00436 2.09228 A79 2.09945 0.00006 0.00000 -0.00049 -0.00049 2.09896 A80 2.08709 0.00092 0.00000 0.00486 0.00485 2.09194 A81 2.08494 0.00117 0.00000 0.00481 0.00481 2.08976 A82 2.09717 -0.00034 0.00000 -0.00141 -0.00141 2.09576 A83 2.10107 -0.00083 0.00000 -0.00340 -0.00340 2.09767 A84 3.14026 0.00005 0.00000 0.00294 0.00294 3.14320 A85 3.14118 -0.00001 0.00000 -0.00082 -0.00082 3.14036 D1 0.00610 -0.00002 0.00000 0.00001 0.00001 0.00611 D2 3.11992 -0.00012 0.00000 -0.00930 -0.00929 3.11063 D3 -0.00433 0.00005 0.00000 0.00232 0.00232 -0.00201 D4 3.13310 0.00001 0.00000 0.00039 0.00039 3.13348 D5 -2.77069 -0.00052 0.00000 -0.03055 -0.03055 -2.80125 D6 -0.69324 -0.00052 0.00000 -0.02754 -0.02754 -0.72078 D7 1.43453 -0.00037 0.00000 -0.02995 -0.02994 1.40459 D8 3.11496 -0.00003 0.00000 -0.00054 -0.00056 3.11440 D9 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-0.00359 -0.00360 3.14020 D28 -0.00763 -0.00001 0.00000 -0.00074 -0.00073 -0.00836 D29 3.13933 -0.00000 0.00000 0.00027 0.00027 3.13961 D30 -0.89329 -0.00028 0.00000 -0.05093 -0.05094 -0.94423 D31 1.27412 0.00005 0.00000 -0.03923 -0.03922 1.23490 D32 -2.96063 0.00006 0.00000 -0.04165 -0.04165 -3.00227 D33 -2.96082 -0.00027 0.00000 -0.05287 -0.05289 -3.01371 D34 -0.79341 0.00007 0.00000 -0.04118 -0.04117 -0.83458 D35 1.25503 0.00008 0.00000 -0.04359 -0.04360 1.21143 D36 1.20062 -0.00055 0.00000 -0.05365 -0.05366 1.14697 D37 -2.91515 -0.00022 0.00000 -0.04195 -0.04194 -2.95709 D38 -0.86671 -0.00021 0.00000 -0.04437 -0.04437 -0.91108 D39 1.16368 -0.00078 0.00000 -0.06700 -0.06700 1.09668 D40 -0.92181 -0.00033 0.00000 -0.05979 -0.05979 -0.98160 D41 -3.02090 -0.00049 0.00000 -0.06111 -0.06111 -3.08201 D42 -3.07293 -0.00015 0.00000 -0.05973 -0.05974 -3.13267 D43 1.12476 0.00030 0.00000 -0.05253 -0.05253 1.07224 D44 -0.97433 0.00013 0.00000 -0.05385 -0.05385 -1.02818 D45 -0.96509 -0.00034 0.00000 -0.06081 -0.06082 -1.02591 D46 -3.05058 0.00011 0.00000 -0.05361 -0.05361 -3.10419 D47 1.13351 -0.00006 0.00000 -0.05493 -0.05493 1.07858 D48 -3.08044 -0.00007 0.00000 -0.10407 -0.10406 3.09868 D49 0.07059 -0.00004 0.00000 -0.10198 -0.10198 -0.03138 D50 1.14713 -0.00056 0.00000 -0.10851 -0.10851 1.03862 D51 -1.98502 -0.00053 0.00000 -0.10642 -0.10643 -2.09145 D52 -0.96807 -0.00039 0.00000 -0.10845 -0.10845 -1.07652 D53 2.18296 -0.00036 0.00000 -0.10636 -0.10636 2.07660 D54 1.12279 0.00030 0.00000 0.01331 0.01332 1.13611 D55 -0.97986 0.00016 0.00000 0.01084 0.01084 -0.96902 D56 -3.07008 0.00037 0.00000 0.01456 0.01456 -3.05552 D57 -1.07757 -0.00023 0.00000 0.00037 0.00037 -1.07721 D58 3.10296 -0.00037 0.00000 -0.00211 -0.00211 3.10084 D59 1.01274 -0.00016 0.00000 0.00161 0.00161 1.01435 D60 -3.12317 0.00006 0.00000 0.00659 0.00659 -3.11658 D61 1.05736 -0.00008 0.00000 0.00412 0.00411 1.06147 D62 -1.03285 0.00013 0.00000 0.00784 0.00783 -1.02502 D63 1.96571 -0.00015 0.00000 0.00118 0.00118 1.96689 D64 -1.20730 -0.00028 0.00000 -0.00943 -0.00944 -1.21674 D65 -2.13671 0.00043 0.00000 0.01368 0.01369 -2.12302 D66 0.97346 0.00029 0.00000 0.00307 0.00307 0.97653 D67 -0.07181 -0.00006 0.00000 0.00419 0.00420 -0.06762 D68 3.03836 -0.00019 0.00000 -0.00642 -0.00642 3.03194 D69 0.00419 -0.00019 0.00000 -0.00804 -0.00804 -0.00386 D70 -3.13735 -0.00002 0.00000 -0.00043 -0.00044 -3.13779 D71 3.13674 -0.00022 0.00000 -0.01003 -0.01003 3.12671 D72 -0.00480 -0.00004 0.00000 -0.00242 -0.00242 -0.00722 D73 3.13683 0.00003 0.00000 0.00104 0.00105 3.13788 D74 0.00360 -0.00008 0.00000 -0.00427 -0.00429 -0.00068 D75 0.00404 0.00006 0.00000 0.00301 0.00301 0.00705 D76 -3.12918 -0.00005 0.00000 -0.00231 -0.00232 -3.13151 D77 -3.13952 0.00018 0.00000 0.00803 0.00803 -3.13149 D78 0.00239 0.00015 0.00000 0.00653 0.00653 0.00892 D79 0.00202 0.00001 0.00000 0.00059 0.00059 0.00261 D80 -3.13925 -0.00002 0.00000 -0.00092 -0.00092 -3.14017 D81 -0.00065 -0.00004 0.00000 -0.00178 -0.00178 -0.00243 D82 3.14141 -0.00003 0.00000 -0.00158 -0.00158 3.13983 D83 3.13237 0.00009 0.00000 0.00371 0.00370 3.13607 D84 -0.00876 0.00009 0.00000 0.00391 0.00390 -0.00486 D85 0.00202 -0.00008 0.00000 -0.00419 -0.00419 -0.00217 D86 -3.13497 -0.00003 0.00000 -0.00205 -0.00204 -3.13701 D87 3.13779 -0.00003 0.00000 -0.00096 -0.00097 3.13681 D88 0.00080 0.00002 0.00000 0.00118 0.00118 0.00197 D89 -3.04586 -0.00001 0.00000 -0.00115 -0.00115 -3.04701 D90 0.09698 -0.00001 0.00000 -0.00113 -0.00113 0.09585 D91 0.10179 -0.00006 0.00000 -0.00449 -0.00449 0.09730 D92 -3.03856 -0.00006 0.00000 -0.00446 -0.00446 -3.04303 D93 3.14133 0.00002 0.00000 0.00069 0.00069 -3.14116 D94 0.00175 0.00002 0.00000 0.00081 0.00081 0.00255 D95 -0.00058 0.00005 0.00000 0.00221 0.00221 0.00163 D96 -3.14017 0.00005 0.00000 0.00232 0.00232 -3.13784 D97 3.14122 -0.00000 0.00000 -0.00011 -0.00011 3.14111 D98 -0.00240 -0.00000 0.00000 -0.00023 -0.00023 -0.00263 D99 -0.00083 -0.00001 0.00000 -0.00031 -0.00031 -0.00114 D100 3.13874 -0.00001 0.00000 -0.00042 -0.00043 3.13831 D101 -3.13562 -0.00001 0.00000 -0.00046 -0.00046 -3.13608 D102 0.01399 -0.00004 0.00000 -0.00191 -0.00191 0.01208 D103 0.00474 -0.00001 0.00000 -0.00048 -0.00048 0.00426 D104 -3.12884 -0.00004 0.00000 -0.00193 -0.00193 -3.13077 D105 3.13630 0.00002 0.00000 0.00083 0.00083 3.13712 D106 -0.00342 0.00002 0.00000 0.00116 0.00116 -0.00226 D107 -0.00409 0.00002 0.00000 0.00085 0.00085 -0.00324 D108 3.13937 0.00003 0.00000 0.00118 0.00118 3.14056 D109 -0.00219 -0.00001 0.00000 -0.00022 -0.00022 -0.00241 D110 -3.14010 -0.00002 0.00000 -0.00071 -0.00071 -3.14081 D111 3.13151 0.00003 0.00000 0.00122 0.00122 3.13273 D112 -0.00641 0.00002 0.00000 0.00073 0.00073 -0.00568 D113 0.00091 -0.00001 0.00000 -0.00052 -0.00052 0.00039 D114 -3.13978 0.00000 0.00000 0.00013 0.00013 -3.13965 D115 3.14059 -0.00002 0.00000 -0.00085 -0.00085 3.13974 D116 -0.00010 -0.00000 0.00000 -0.00019 -0.00019 -0.00029 D117 -0.00109 0.00001 0.00000 0.00056 0.00056 -0.00053 D118 -3.14112 -0.00001 0.00000 -0.00029 -0.00029 -3.14141 D119 3.13686 0.00002 0.00000 0.00103 0.00103 3.13788 D120 -0.00317 0.00000 0.00000 0.00018 0.00018 -0.00299 D121 0.00172 -0.00000 0.00000 -0.00019 -0.00019 0.00153 D122 -3.14144 0.00001 0.00000 0.00066 0.00066 -3.14077 D123 -3.14077 -0.00002 0.00000 -0.00084 -0.00084 3.14158 D124 -0.00074 -0.00000 0.00000 0.00001 0.00001 -0.00073 Item Value Threshold Converged? Maximum Force 0.003625 0.000002 NO RMS Force 0.000633 0.000001 NO Maximum Displacement 0.561137 0.000006 NO RMS Displacement 0.089721 0.000004 NO Predicted change in Energy=-4.258527D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.770131 -1.764142 2.601203 2 9 0 -3.553592 -1.336433 1.699993 3 9 0 -7.038827 -1.187423 -1.445370 4 8 0 -0.894783 0.278855 -1.252177 5 7 0 -2.098095 2.086406 0.698193 6 7 0 1.540678 -1.018856 0.259593 7 7 0 -1.697094 2.778243 -0.405864 8 7 0 -3.382897 3.866711 0.632888 9 7 0 8.640693 1.014541 -1.685487 10 6 0 -1.585935 -0.216060 -0.121050 11 6 0 -0.903593 -1.572050 0.296353 12 6 0 -1.468012 0.816955 1.036665 13 6 0 -3.066007 -0.479326 -0.467507 14 6 0 -0.838882 -2.557994 -0.885050 15 6 0 0.473273 -1.394941 0.897467 16 6 0 -3.977541 -1.019070 0.444750 17 6 0 -3.565836 -0.194026 -1.744875 18 6 0 2.661690 -0.986209 1.073170 19 6 0 -5.310659 -1.267049 0.150861 20 6 0 -4.896911 -0.424356 -2.091101 21 6 0 -3.102439 2.753603 1.299965 22 6 0 2.431743 -1.360867 2.375449 23 6 0 -5.748240 -0.957541 -1.131633 24 6 0 3.952522 -0.566488 0.497274 25 6 0 -2.502556 3.832655 -0.402384 26 6 0 5.145469 -0.620153 1.241491 27 6 0 4.005389 -0.097174 -0.828496 28 6 0 6.350988 -0.215327 0.686857 29 6 0 5.206103 0.309383 -1.394230 30 6 0 6.390205 0.254121 -0.638947 31 6 0 7.631743 0.672610 -1.215345 32 1 0 -1.540508 -2.002063 1.073866 33 1 0 -0.409654 1.005435 1.226621 34 1 0 -1.936329 0.448749 1.947914 35 1 0 -0.188956 -2.169036 -1.669585 36 1 0 -1.834382 -2.726762 -1.302606 37 1 0 -0.442045 -3.518697 -0.546549 38 1 0 -1.091474 1.234177 -1.323405 39 1 0 -2.880750 0.216231 -2.476612 40 1 0 -5.977248 -1.685838 0.894712 41 1 0 -5.272486 -0.198005 -3.082436 42 1 0 -3.582546 2.401492 2.201999 43 1 0 3.128164 -1.416230 3.199080 44 1 0 -2.444460 4.595848 -1.166214 45 1 0 5.138315 -0.986567 2.262155 46 1 0 3.089729 -0.055116 -1.405253 47 1 0 7.263508 -0.262364 1.270936 48 1 0 5.233995 0.670960 -2.416504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437308 0.000000 3 F 8.814034 4.697060 0.000000 4 O 4.668438 4.288791 6.319539 0.000000 5 N 5.164774 3.852000 6.302670 2.918757 0.000000 6 N 2.575331 5.303508 8.748898 3.146581 4.803717 7 N 5.980210 4.981142 6.733587 2.758059 1.363225 8 N 7.268316 5.314184 6.574895 4.755722 2.196467 9 N 9.383097 12.872029 15.835203 9.573625 11.052257 10 C 3.918963 2.905703 5.694857 1.414949 2.496962 11 C 2.854923 3.008026 6.389260 2.413270 3.869447 12 C 3.757543 3.070298 6.419658 2.420112 1.457077 13 C 5.077764 2.381267 4.152218 2.429971 2.979713 14 C 3.920852 3.942628 6.374304 2.861053 5.065840 15 C 1.768375 4.106473 7.871696 3.048629 4.332600 16 C 5.267430 1.362383 3.601718 3.750676 3.638754 17 C 6.336739 3.629374 3.624667 2.756971 3.650098 18 C 2.553049 6.256620 10.024149 4.433523 5.677775 19 C 6.574746 2.343482 2.353903 4.884496 4.676088 20 C 7.478510 4.124171 2.363693 4.149136 4.681609 21 C 6.090981 4.134242 6.209968 4.184681 1.347586 22 C 1.724688 6.023377 10.213738 5.187883 5.934333 23 C 7.554723 3.602519 1.347922 5.009915 5.092881 24 C 3.998562 7.640752 11.178962 5.222217 6.609704 25 C 7.145359 5.678392 6.845930 3.992064 2.103389 26 C 4.722405 8.740535 12.489920 6.596305 7.751765 27 C 5.000851 8.066425 11.115029 4.932807 6.659678 28 C 6.099960 10.019184 13.593326 7.516999 8.757004 29 C 6.319876 9.434786 12.336181 6.102616 7.803035 30 C 6.793908 10.338260 13.530236 7.310795 8.786151 31 C 8.221041 11.732314 14.789803 8.535693 10.016497 32 H 2.780003 2.210793 6.102598 3.321147 4.143382 33 H 3.309370 3.948769 7.476236 2.628252 2.073299 34 H 3.556487 2.421545 6.342470 3.369609 2.066371 35 H 4.395840 4.834052 6.923480 2.581587 5.230676 36 H 4.790600 3.728847 5.429198 3.149464 5.219131 37 H 3.802128 4.414857 7.054095 3.888995 5.975706 38 H 5.278072 4.670225 6.422619 0.977958 2.413802 39 H 6.560108 4.506386 4.508138 2.333930 3.766894 40 H 6.960271 2.577726 2.617508 5.856672 5.414451 41 H 8.442142 5.207902 2.603632 4.768807 5.439526 42 H 6.038019 3.771595 6.174908 4.864256 2.136424 43 H 2.457400 6.848320 11.179936 6.234670 6.770279 44 H 8.060800 6.681113 7.391370 4.587517 3.145358 45 H 4.449787 8.717091 12.730627 7.095780 8.015907 46 H 4.934875 7.444330 10.191731 4.001413 5.993674 47 H 6.796241 10.878758 14.587353 8.556678 9.668732 48 H 7.143751 9.909434 12.450657 6.250706 8.091006 6 7 8 9 10 6 N 0.000000 7 N 5.034278 0.000000 8 N 6.946201 2.259580 0.000000 9 N 7.637293 10.564937 12.572846 0.000000 10 C 3.250397 3.009871 4.523993 10.418530 0.000000 11 C 2.506358 4.477478 5.986679 10.085213 1.574334 12 C 3.609191 2.445408 3.623649 10.470676 1.556062 13 C 4.694818 3.534046 4.494366 11.864313 1.542710 14 C 3.056380 5.426009 7.074813 10.161990 2.574187 15 C 1.299106 4.881048 6.528785 8.898539 2.582146 16 C 5.521324 4.510385 4.925429 12.957365 2.585485 17 C 5.547496 3.757597 4.709226 12.266356 2.560722 18 C 1.385512 5.946228 7.764130 6.881981 4.479019 19 C 6.856693 5.452723 5.504916 14.255457 3.879701 20 C 6.879080 4.830683 5.303358 13.619900 3.858374 21 C 6.072262 2.210307 1.327651 12.240850 3.624634 22 C 2.321167 6.474197 8.010876 7.790046 4.866706 23 C 7.420754 5.558292 5.655244 14.534003 4.346936 24 C 2.465385 6.627295 8.572048 5.407684 5.583873 25 C 6.350049 1.326864 1.359393 11.565471 4.160702 26 C 3.757341 7.815596 9.655847 4.843141 6.879798 27 C 2.847496 6.400386 8.510863 4.843179 5.637155 28 C 4.895641 8.656045 10.555306 3.518997 7.977936 29 C 4.234937 7.397719 9.514973 3.518307 6.930286 30 C 5.093698 8.475254 10.496757 2.595800 8.006754 31 C 6.491347 9.597716 11.616392 1.164443 9.324849 32 H 3.335182 5.006540 6.166957 10.971361 2.149347 33 H 2.972658 2.732280 4.168884 9.507325 2.166081 34 H 4.134473 3.320248 3.937552 11.197995 2.201218 35 H 2.834832 5.324194 7.206447 9.386059 2.857206 36 H 4.092485 5.579254 7.043999 11.129741 2.785933 37 H 3.290935 6.422335 8.036413 10.214868 3.520929 38 H 3.809234 1.895467 4.000992 9.741376 1.947649 39 H 5.344276 3.500421 4.821529 11.576132 2.722516 40 H 7.574131 6.319750 6.134330 15.087534 4.740849 41 H 7.632964 5.367077 5.822035 14.035607 4.728719 42 H 6.459036 3.240034 2.156116 12.901308 4.029217 43 H 3.364314 7.339777 8.768621 7.756005 5.889516 44 H 7.031298 2.107220 2.156171 11.660875 4.998389 45 H 4.117559 8.247116 9.940818 5.644020 7.175576 46 H 2.469831 5.651582 7.837706 5.660026 4.851486 47 H 5.860537 9.609856 11.436884 3.502507 8.958372 48 H 4.863905 7.518199 9.683101 3.501145 7.250336 11 12 13 14 15 11 C 0.000000 12 C 2.563977 0.000000 13 C 2.540387 2.548817 0.000000 14 C 1.540125 3.934346 3.074946 0.000000 15 C 1.512767 2.946260 3.902308 2.500362 0.000000 16 C 3.126814 3.165294 1.398010 3.740031 4.489541 17 C 3.626720 3.627659 1.401033 3.709976 4.973788 18 C 3.695659 4.506348 5.952909 4.308032 2.233182 19 C 4.420003 4.460231 2.457916 4.768275 5.833322 20 C 4.792049 4.804282 2.447711 4.740736 6.221933 21 C 4.955143 2.547800 3.684714 6.173415 5.491643 22 C 3.935950 4.662975 6.251781 4.770844 2.453813 23 C 5.087963 5.115731 2.804305 5.169531 6.558642 24 C 4.963202 5.620235 7.085065 5.369774 3.598842 25 C 5.679416 3.497941 4.349126 6.621267 6.154099 26 C 6.196010 6.770921 8.388614 6.640020 4.748480 27 C 5.247727 5.854278 7.090909 5.433764 4.139926 28 C 7.390679 7.894602 9.491157 7.723549 5.998615 29 C 6.612582 7.121144 8.361141 6.709915 5.527773 30 C 7.576884 8.054566 9.486163 7.760687 6.331671 31 C 8.954088 9.375390 10.785550 9.071791 7.744833 32 H 1.093205 2.820195 2.649850 2.153761 2.110693 33 H 2.784386 1.091664 3.482929 4.164303 2.578703 34 H 2.806747 1.088701 2.823430 4.274410 3.210734 35 H 2.175318 4.227992 3.546482 1.090499 2.761797 36 H 2.180917 4.261965 2.695414 1.092637 3.455335 37 H 2.170931 4.728324 4.016118 1.093166 2.726413 38 H 3.245586 2.426064 2.750897 3.825771 3.780604 39 H 3.846614 3.834033 2.134156 3.794552 5.022923 40 H 5.110084 5.159199 3.433167 5.507360 6.457078 41 H 5.691348 5.698347 3.433008 5.482235 7.091264 42 H 5.157259 2.887908 3.961336 6.453996 5.706521 43 H 4.970429 5.548692 7.258747 5.806995 3.513734 44 H 6.523522 4.481759 5.160610 7.337192 6.975779 45 H 6.380581 6.956872 8.661365 6.935500 4.877680 46 H 4.598170 5.243709 6.241187 4.687110 3.734098 47 H 8.328663 8.801095 10.477030 8.692924 6.894165 48 H 7.075357 7.540729 8.603010 7.046371 6.157502 16 17 18 19 20 16 C 0.000000 17 C 2.375848 0.000000 18 C 6.668986 6.881207 0.000000 19 C 1.387468 2.790986 8.030434 0.000000 20 C 2.762149 1.394520 8.213449 2.430579 0.000000 21 C 3.966139 4.263133 6.874796 4.728882 4.981856 22 C 6.702488 7.369500 1.374473 8.056202 8.633441 23 C 2.371528 2.392051 8.694187 1.389987 1.389109 24 C 7.943141 7.854404 1.474472 9.296091 9.221299 25 C 5.141250 4.375729 7.215826 5.847949 5.167867 26 C 9.166419 9.218828 2.516245 10.532738 10.582718 27 C 8.136228 7.627094 2.492437 9.440153 8.997342 28 C 10.362583 10.210640 3.788723 11.721239 11.587752 29 C 9.459701 8.793365 3.773680 10.745917 10.153566 30 C 10.501694 10.027296 4.286209 11.825734 11.400355 31 C 11.848763 11.243542 5.717553 13.158062 12.607041 32 H 2.702072 3.913598 4.323242 3.950471 4.875615 33 H 4.176094 4.497775 3.663789 5.508293 5.760821 34 H 2.929257 4.087193 4.895514 4.190402 5.083405 35 H 4.488453 3.912755 4.128918 5.509941 5.038494 36 H 3.250014 3.099723 5.374803 4.040771 3.911762 37 H 4.441908 4.716724 4.320897 5.409225 5.639718 38 H 4.066064 2.887883 4.975935 5.121632 4.221545 39 H 3.356080 1.083094 6.690699 3.874041 2.150320 40 H 2.155429 3.873994 8.669059 1.083069 3.416657 41 H 3.846046 2.168350 8.991188 3.405661 1.083990 42 H 3.865771 4.723855 7.193140 4.544417 5.305062 43 H 7.631193 8.411070 2.218560 8.973719 9.662902 44 H 6.039275 4.953304 7.889675 6.657578 5.663248 45 H 9.295313 9.614918 2.747245 10.663831 10.953204 46 H 7.368720 6.665672 2.681927 8.628836 8.024535 47 H 11.296742 11.241641 4.662596 12.663872 12.617660 48 H 9.792619 8.867712 4.641206 11.024381 10.195140 21 22 23 24 25 21 C 0.000000 22 C 6.979448 0.000000 23 C 5.165803 8.909232 0.000000 24 C 7.838354 2.543884 9.844340 0.000000 25 C 2.102904 7.683511 5.832002 7.863198 0.000000 26 C 8.911433 3.032957 11.154301 1.407076 9.001229 27 C 7.948490 3.786627 9.796192 1.407380 7.614360 28 C 9.927625 4.418607 12.257614 2.431439 9.795808 29 C 9.069992 4.969637 11.030488 2.432366 8.533500 30 C 10.005853 5.231080 12.208715 2.811885 9.588695 31 C 11.219625 6.638436 13.479182 4.243242 10.646634 32 H 5.010699 4.228951 4.864181 5.706725 6.094980 33 H 3.211318 3.872045 6.157527 4.693769 3.876476 34 H 2.663081 4.747373 5.098228 6.149278 4.158766 35 H 6.445075 4.887075 5.715133 4.941182 6.555825 36 H 6.198044 5.795997 4.298564 6.433865 6.654533 37 H 7.058970 4.631734 5.920942 5.396047 7.636024 38 H 3.637954 5.729645 5.150327 5.656780 3.097018 39 H 4.555210 7.365617 3.377751 7.493348 4.186165 40 H 5.304470 8.544549 2.165395 10.000562 6.649038 41 H 5.711964 9.512933 2.146827 9.902064 5.576864 42 H 1.080810 7.096274 5.204463 8.276004 3.161870 43 H 7.733987 1.080016 9.887164 2.949811 8.498609 44 H 3.147831 8.473676 6.461910 8.386792 1.081330 45 H 9.100808 2.734678 11.403320 2.167343 9.418470 46 H 7.317791 4.053595 8.888134 2.150702 6.884342 47 H 10.795822 5.076674 13.249951 3.413748 10.721250 48 H 9.361927 5.911324 11.176421 3.415195 8.596931 26 27 28 29 30 26 C 0.000000 27 C 2.420359 0.000000 28 C 1.387364 2.795012 0.000000 29 C 2.795486 1.388185 2.432490 0.000000 30 C 2.418630 2.417993 1.407010 1.405562 0.000000 31 C 3.726773 3.727287 2.459093 2.459200 1.431358 32 H 6.829353 6.164783 8.100488 7.546591 8.421419 33 H 5.788104 4.993181 6.891146 6.236190 7.091044 34 H 7.196766 6.581071 8.408976 7.886931 8.721290 35 H 6.271323 4.753164 7.220850 5.943487 7.086556 36 H 7.721953 6.422028 8.790083 7.667790 8.773252 37 H 6.543619 5.618360 7.653681 6.875633 7.805276 38 H 6.994047 5.291072 7.844263 6.365511 7.576577 39 H 8.885045 7.087554 9.768253 8.159499 9.451406 40 H 11.179033 10.254089 12.417368 11.588248 12.612274 41 H 11.287530 9.548265 12.219370 10.625831 11.924488 42 H 9.286074 8.544237 10.383569 9.723689 10.589521 43 H 2.921543 4.327910 4.259112 5.328609 5.306735 44 H 9.518967 7.983674 10.195155 8.772507 9.857987 45 H 1.084466 3.409790 2.132358 3.879850 3.394544 46 H 3.398615 1.082981 3.877937 2.147561 3.402351 47 H 2.148248 3.879465 1.084460 3.415102 2.162653 48 H 3.880172 2.149715 3.415264 1.084693 2.161084 31 32 33 34 35 31 C 0.000000 32 H 9.824691 0.000000 33 H 8.410591 3.216708 0.000000 34 H 10.079897 2.631941 1.777892 0.000000 35 H 8.333344 3.062857 4.302788 4.795040 0.000000 36 H 10.058374 2.501833 4.728228 4.545343 1.775714 37 H 9.121425 2.476398 4.859316 4.918929 1.773935 38 H 8.741943 4.052380 2.649497 3.468747 3.537830 39 H 10.597717 4.395790 4.521404 4.530168 3.685994 40 H 13.972089 4.451602 6.192836 4.689854 6.349285 41 H 13.067636 5.870019 6.607826 6.070639 5.632352 42 H 11.850214 4.983362 3.601053 2.566670 6.884427 43 H 6.643240 5.162967 4.719239 5.540095 5.939183 44 H 10.813144 7.026202 4.770446 5.210990 7.148730 45 H 4.589451 6.859295 5.985011 7.225611 6.725818 46 H 4.603862 5.601404 4.505243 6.062909 3.910027 47 H 2.681673 8.976419 7.777320 9.252080 8.235368 48 H 2.681787 8.075991 6.725698 8.397087 6.166999 36 37 38 39 40 36 H 0.000000 37 H 1.771267 0.000000 38 H 4.030060 4.859534 0.000000 39 H 3.336823 4.860259 2.359578 0.000000 40 H 4.803651 6.006254 6.108790 4.957014 0.000000 41 H 4.624171 6.386773 4.756700 2.501802 4.304421 42 H 6.452699 7.243335 4.471749 5.211265 4.914251 43 H 6.827118 5.585382 6.729255 8.425287 9.396347 44 H 7.349246 8.380900 3.627135 4.592225 7.495838 45 H 8.022114 6.740988 7.523179 9.391914 11.221169 46 H 5.603133 5.020676 4.376236 6.071908 9.495219 47 H 9.770772 8.560520 8.875583 10.824932 13.322367 48 H 7.921316 7.298451 6.443884 8.127699 11.925210 41 42 43 44 45 41 H 0.000000 42 H 6.126870 0.000000 43 H 10.559945 7.784780 0.000000 44 H 5.886481 4.177954 9.287358 0.000000 45 H 11.729077 9.356066 2.259014 10.020756 0.000000 46 H 8.529947 7.972857 4.801457 7.232970 4.302811 47 H 13.270536 11.207137 4.706402 11.125942 2.454269 48 H 10.563366 10.102313 6.350250 8.713590 4.964514 46 47 48 46 H 0.000000 47 H 4.962395 0.000000 48 H 2.479454 4.311291 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2650755 0.0625366 0.0589447 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3074.0213422981 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.012524 -0.015080 -0.012034 Rot= 0.999999 0.000887 0.000224 -0.000939 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= 42683952. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1642 1438. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3006. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3466 1507. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -1795.44343263 A.U. after 11 cycles NFock= 11 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 0.000118339 0.000070748 -0.000413669 2 9 -0.001025706 0.001604768 0.000101446 3 9 -0.000875360 -0.000176134 -0.000222652 4 8 0.000568302 -0.002789663 -0.000112262 5 7 -0.000787272 0.000603263 0.000338661 6 7 0.000904070 0.000554168 -0.000553330 7 7 -0.000386682 0.000394852 -0.000531121 8 7 -0.000835824 0.001646090 0.000049621 9 7 0.000193635 0.000014222 -0.000021509 10 6 -0.000123879 -0.001300552 -0.000337396 11 6 0.000067199 0.000433486 0.000415631 12 6 0.000815996 -0.000767798 -0.000741069 13 6 -0.000054028 0.000065990 -0.000289502 14 6 0.000169653 0.000469529 0.000146517 15 6 -0.000479911 -0.000156668 0.000486128 16 6 0.000172784 -0.000109582 0.000887150 17 6 0.000258560 0.000576822 0.000821056 18 6 -0.000150870 -0.000219457 -0.000487522 19 6 -0.000462590 -0.000039149 -0.000257133 20 6 -0.000596395 0.000036803 -0.000154336 21 6 0.000769030 -0.000340651 -0.001304720 22 6 -0.000285886 -0.000026181 0.000291902 23 6 0.001394962 0.000293127 0.000415057 24 6 -0.000404125 0.000043880 -0.000255944 25 6 -0.000621367 -0.000966581 0.001864246 26 6 -0.000046015 -0.000014697 0.000050171 27 6 -0.000109454 -0.000329565 0.000788711 28 6 0.000196947 0.000115026 -0.000242030 29 6 0.000244674 0.000146255 -0.000270337 30 6 0.000074143 -0.000096855 0.000306052 31 6 -0.000205845 0.000042407 -0.000106428 32 1 0.001095548 0.000028182 -0.000795545 33 1 0.000014567 -0.000025611 0.000463311 34 1 -0.000651396 -0.000375787 0.000401827 35 1 0.000077394 -0.000069963 -0.000366352 36 1 0.000102239 -0.000030544 -0.000045567 37 1 0.000090885 -0.000014840 -0.000048565 38 1 0.001277714 0.001316902 0.000239018 39 1 -0.000377933 -0.000582546 -0.000445109 40 1 0.000064308 -0.000039441 -0.000015071 41 1 0.000119611 0.000008542 0.000046048 42 1 -0.000001879 0.000110004 -0.000116519 43 1 -0.000160230 0.000023181 0.000030816 44 1 -0.000052003 -0.000144447 0.000131024 45 1 0.000046277 0.000034773 -0.000093697 46 1 -0.000066895 0.000033074 -0.000124821 47 1 -0.000057468 -0.000003062 -0.000033932 48 1 -0.000017825 -0.000046323 0.000111747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002789663 RMS 0.000560742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003201044 RMS 0.000705296 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= 3.27D-04 DEPred=-4.26D-04 R=-7.68D-01 Trust test=-7.68D-01 RLast= 3.50D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00216 0.00230 0.00242 0.00613 0.00700 Eigenvalues --- 0.00947 0.01105 0.01143 0.01327 0.01567 Eigenvalues --- 0.01575 0.01644 0.01655 0.01669 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02092 Eigenvalues --- 0.02112 0.02113 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02175 0.02189 0.02196 Eigenvalues --- 0.02226 0.02227 0.02239 0.02303 0.02417 Eigenvalues --- 0.02438 0.02469 0.02507 0.03563 0.04612 Eigenvalues --- 0.04809 0.04981 0.05409 0.05505 0.05601 Eigenvalues --- 0.05732 0.06358 0.06890 0.09284 0.12685 Eigenvalues --- 0.14674 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16015 0.16961 Eigenvalues --- 0.17018 0.18299 0.18586 0.21325 0.22050 Eigenvalues --- 0.22351 0.22704 0.23280 0.23566 0.23689 Eigenvalues --- 0.23915 0.24027 0.24540 0.24646 0.24987 Eigenvalues --- 0.24996 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.25740 0.26680 0.27228 0.28185 Eigenvalues --- 0.28412 0.28549 0.31166 0.31987 0.34293 Eigenvalues --- 0.34419 0.34490 0.34578 0.34772 0.34932 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 0.37497 0.40380 0.41085 0.41845 Eigenvalues --- 0.42180 0.42524 0.42976 0.44525 0.44737 Eigenvalues --- 0.46042 0.46107 0.46453 0.46686 0.46716 Eigenvalues --- 0.47091 0.47555 0.47617 0.48106 0.50213 Eigenvalues --- 0.51681 0.51872 0.53625 0.54714 0.56606 Eigenvalues --- 0.59887 0.64641 1.25093 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.30519132D-03. DidBck=T Rises=T En-DIIS coefs: 0.42877 0.57123 Iteration 1 RMS(Cart)= 0.07740700 RMS(Int)= 0.00193909 Iteration 2 RMS(Cart)= 0.00339669 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34174 -0.00047 0.00191 -0.00420 -0.00230 3.33945 R2 3.25919 -0.00036 0.00201 -0.00427 -0.00225 3.25693 R3 2.57453 -0.00060 0.00175 -0.00375 -0.00200 2.57253 R4 2.54720 0.00092 -0.00258 0.00552 0.00294 2.55014 R5 2.67387 0.00029 -0.00347 0.00689 0.00342 2.67729 R6 1.84807 0.00101 -0.00004 0.00075 0.00070 1.84877 R7 2.57612 -0.00034 -0.00165 0.00298 0.00133 2.57745 R8 2.75348 0.00187 -0.00085 0.00333 0.00248 2.75596 R9 2.54657 0.00007 0.00236 -0.00448 -0.00212 2.54445 R10 2.45495 0.00079 -0.00221 0.00465 0.00245 2.45740 R11 2.61824 -0.00032 -0.00191 0.00346 0.00155 2.61979 R12 2.50741 0.00045 0.00091 -0.00149 -0.00058 2.50682 R13 2.50890 -0.00001 -0.00352 0.00676 0.00323 2.51213 R14 2.56888 -0.00084 -0.00164 0.00260 0.00096 2.56984 R15 2.20048 0.00018 -0.00076 0.00152 0.00076 2.20124 R16 2.97506 -0.00057 -0.00149 0.00211 0.00062 2.97568 R17 2.94053 0.00035 -0.00082 0.00202 0.00120 2.94173 R18 2.91530 0.00085 -0.00020 0.00140 0.00120 2.91650 R19 2.91041 0.00003 -0.00056 0.00110 0.00054 2.91096 R20 2.85872 -0.00037 -0.00137 0.00223 0.00086 2.85957 R21 2.06586 -0.00121 0.00105 -0.00322 -0.00217 2.06369 R22 2.06295 0.00009 0.00041 -0.00069 -0.00029 2.06266 R23 2.05735 0.00074 0.00088 -0.00098 -0.00009 2.05725 R24 2.64186 0.00088 -0.00048 0.00159 0.00112 2.64297 R25 2.64757 0.00006 -0.00069 0.00139 0.00070 2.64827 R26 2.06074 0.00028 -0.00018 0.00062 0.00044 2.06118 R27 2.06479 -0.00007 0.00018 -0.00041 -0.00023 2.06455 R28 2.06578 0.00003 0.00031 -0.00056 -0.00025 2.06553 R29 2.62194 0.00021 -0.00000 0.00016 0.00016 2.62210 R30 2.63526 0.00017 -0.00021 0.00052 0.00031 2.63557 R31 2.04675 -0.00016 0.00020 -0.00053 -0.00033 2.04642 R32 2.59738 0.00033 0.00027 -0.00031 -0.00004 2.59734 R33 2.78635 -0.00020 -0.00020 0.00019 -0.00001 2.78634 R34 2.62670 -0.00042 0.00009 -0.00049 -0.00040 2.62629 R35 2.04670 -0.00004 -0.00014 0.00023 0.00009 2.04680 R36 2.62504 -0.00040 -0.00001 -0.00029 -0.00030 2.62473 R37 2.04845 -0.00008 -0.00015 0.00021 0.00006 2.04851 R38 2.04244 -0.00014 0.00022 -0.00056 -0.00034 2.04210 R39 2.04094 -0.00008 -0.00024 0.00038 0.00014 2.04108 R40 2.65899 0.00014 -0.00132 0.00264 0.00132 2.66031 R41 2.65956 -0.00050 -0.00170 0.00289 0.00118 2.66075 R42 2.04342 -0.00019 -0.00039 0.00057 0.00018 2.04360 R43 2.62174 0.00023 0.00041 -0.00063 -0.00022 2.62152 R44 2.04934 -0.00010 0.00068 -0.00140 -0.00072 2.04862 R45 2.62329 0.00029 0.00066 -0.00107 -0.00041 2.62288 R46 2.04654 0.00012 0.00068 -0.00120 -0.00051 2.04603 R47 2.65886 -0.00023 -0.00136 0.00245 0.00109 2.65995 R48 2.04933 -0.00007 0.00019 -0.00042 -0.00024 2.04910 R49 2.65613 -0.00004 -0.00089 0.00169 0.00080 2.65692 R50 2.04977 -0.00012 0.00005 -0.00022 -0.00017 2.04961 R51 2.70487 0.00006 0.00158 -0.00300 -0.00142 2.70346 A1 1.55760 -0.00001 -0.00193 0.00366 0.00172 1.55932 A2 1.87723 0.00114 0.00178 -0.00100 0.00078 1.87801 A3 2.09796 0.00256 0.00057 0.00236 0.00293 2.10089 A4 1.90670 -0.00073 -0.00100 0.00092 -0.00008 1.90662 A5 2.27825 -0.00183 0.00036 -0.00317 -0.00281 2.27545 A6 1.96415 -0.00042 0.00092 -0.00226 -0.00134 1.96281 A7 1.79528 -0.00047 -0.00288 0.00488 0.00200 1.79728 A8 1.79758 -0.00154 -0.00387 0.00510 0.00123 1.79881 A9 1.87707 -0.00304 -0.00388 0.00027 -0.00361 1.87345 A10 1.90238 0.00227 0.00098 0.00271 0.00369 1.90607 A11 1.92708 0.00093 0.00274 -0.00165 0.00110 1.92818 A12 1.91951 0.00027 -0.00004 -0.00064 -0.00067 1.91884 A13 1.90538 0.00278 0.00094 0.00378 0.00472 1.91010 A14 1.93166 -0.00320 -0.00082 -0.00436 -0.00518 1.92648 A15 1.94574 -0.00019 -0.00261 0.00403 0.00144 1.94718 A16 1.98121 -0.00023 -0.00330 0.00487 0.00159 1.98280 A17 1.84923 0.00047 0.00213 -0.00114 0.00099 1.85021 A18 1.91932 0.00002 -0.00156 0.00171 0.00018 1.91950 A19 1.89466 0.00002 0.00453 -0.00773 -0.00321 1.89146 A20 1.86890 -0.00007 0.00151 -0.00285 -0.00135 1.86756 A21 1.95280 0.00250 0.00117 0.00183 0.00299 1.95579 A22 1.88518 0.00017 0.00373 -0.00190 0.00180 1.88699 A23 1.87871 -0.00168 -0.00217 -0.00266 -0.00483 1.87388 A24 1.89394 -0.00025 -0.00186 0.00670 0.00483 1.89878 A25 1.94509 -0.00103 -0.00201 -0.00099 -0.00300 1.94209 A26 1.90687 0.00030 0.00136 -0.00322 -0.00185 1.90502 A27 2.14705 0.00032 0.00108 -0.00165 -0.00059 2.14646 A28 2.10863 0.00018 -0.00099 0.00213 0.00111 2.10974 A29 2.02745 -0.00049 -0.00009 -0.00037 -0.00047 2.02698 A30 1.92684 0.00032 -0.00391 0.00817 0.00426 1.93109 A31 1.93237 0.00006 0.00025 -0.00035 -0.00010 1.93227 A32 1.91806 -0.00001 0.00107 -0.00207 -0.00101 1.91705 A33 1.89987 -0.00020 0.00079 -0.00193 -0.00115 1.89872 A34 1.89640 -0.00015 0.00087 -0.00200 -0.00113 1.89526 A35 1.88950 -0.00003 0.00103 -0.00204 -0.00101 1.88849 A36 1.97749 0.00024 0.00086 -0.00129 -0.00042 1.97707 A37 2.10736 -0.00036 0.00062 -0.00171 -0.00109 2.10627 A38 2.19767 0.00012 -0.00132 0.00265 0.00134 2.19901 A39 2.08089 0.00060 0.00003 0.00075 0.00076 2.08165 A40 2.04038 -0.00059 -0.00007 -0.00067 -0.00076 2.03963 A41 2.16189 -0.00001 0.00006 -0.00004 0.00001 2.16190 A42 2.13324 0.00026 -0.00027 0.00091 0.00065 2.13389 A43 2.05719 0.00045 -0.00238 0.00556 0.00318 2.06037 A44 2.09275 -0.00071 0.00263 -0.00647 -0.00384 2.08891 A45 1.99827 0.00011 -0.00055 0.00119 0.00063 1.99891 A46 2.07794 -0.00022 -0.00308 0.00562 0.00254 2.08049 A47 2.20696 0.00011 0.00362 -0.00680 -0.00318 2.20379 A48 2.04667 0.00007 0.00069 -0.00125 -0.00055 2.04612 A49 2.11179 -0.00008 0.00044 -0.00096 -0.00053 2.11126 A50 2.12472 0.00001 -0.00113 0.00221 0.00108 2.12581 A51 2.06791 0.00001 0.00117 -0.00234 -0.00117 2.06674 A52 2.12149 -0.00011 0.00066 -0.00144 -0.00078 2.12071 A53 2.09379 0.00010 -0.00184 0.00378 0.00194 2.09573 A54 1.92641 0.00140 0.00316 -0.00402 -0.00086 1.92554 A55 2.14416 -0.00061 -0.00058 0.00029 -0.00029 2.14387 A56 2.21260 -0.00080 -0.00258 0.00372 0.00114 2.21374 A57 1.92723 0.00008 0.00071 -0.00131 -0.00060 1.92663 A58 2.10532 -0.00017 0.00032 -0.00091 -0.00059 2.10473 A59 2.25061 0.00009 -0.00102 0.00221 0.00119 2.25180 A60 2.06940 -0.00008 0.00046 -0.00093 -0.00047 2.06893 A61 2.08459 -0.00008 0.00110 -0.00218 -0.00108 2.08352 A62 2.12919 0.00016 -0.00156 0.00311 0.00155 2.13074 A63 2.12326 0.00032 0.00291 -0.00515 -0.00224 2.12103 A64 2.08948 -0.00016 -0.00265 0.00487 0.00222 2.09170 A65 2.07044 -0.00016 -0.00026 0.00028 0.00001 2.07045 A66 1.99877 0.00134 0.00460 -0.00690 -0.00229 1.99647 A67 2.12516 -0.00065 -0.00166 0.00226 0.00060 2.12576 A68 2.15924 -0.00069 -0.00294 0.00464 0.00169 2.16094 A69 2.11078 0.00008 0.00030 -0.00045 -0.00016 2.11062 A70 2.10028 0.00001 -0.00096 0.00187 0.00092 2.10119 A71 2.07211 -0.00008 0.00066 -0.00141 -0.00076 2.07136 A72 2.11070 0.00014 -0.00105 0.00221 0.00116 2.11186 A73 2.07473 0.00001 -0.00240 0.00466 0.00226 2.07699 A74 2.09775 -0.00015 0.00345 -0.00687 -0.00342 2.09433 A75 2.09241 0.00001 0.00127 -0.00242 -0.00114 2.09127 A76 2.09808 -0.00001 0.00159 -0.00308 -0.00149 2.09660 A77 2.09269 0.00000 -0.00287 0.00550 0.00263 2.09532 A78 2.09228 0.00002 0.00249 -0.00477 -0.00228 2.09000 A79 2.09896 -0.00003 0.00028 -0.00057 -0.00029 2.09867 A80 2.09194 0.00001 -0.00277 0.00534 0.00257 2.09451 A81 2.08976 -0.00010 -0.00275 0.00515 0.00240 2.09216 A82 2.09576 0.00013 0.00081 -0.00137 -0.00056 2.09520 A83 2.09767 -0.00004 0.00194 -0.00378 -0.00184 2.09583 A84 3.14320 -0.00016 -0.00168 0.00006 -0.00162 3.14158 A85 3.14036 0.00005 0.00047 0.00009 0.00055 3.14091 D1 0.00611 0.00002 -0.00001 0.00042 0.00041 0.00652 D2 3.11063 0.00001 0.00531 -0.00923 -0.00393 3.10670 D3 -0.00201 -0.00007 -0.00133 0.00114 -0.00019 -0.00219 D4 3.13348 -0.00003 -0.00022 -0.00015 -0.00037 3.13311 D5 -2.80125 0.00157 0.01745 -0.01267 0.00479 -2.79646 D6 -0.72078 0.00142 0.01573 -0.01177 0.00396 -0.71682 D7 1.40459 -0.00049 0.01710 -0.01647 0.00063 1.40522 D8 3.11440 0.00010 0.00032 0.00121 0.00155 3.11595 D9 -0.00471 0.00017 0.00331 -0.00364 -0.00031 -0.00502 D10 -1.00355 -0.00064 -0.00043 -0.00299 -0.00341 -1.00696 D11 1.07990 0.00067 0.00040 0.00515 0.00554 1.08544 D12 3.13694 0.00021 0.00282 -0.00109 0.00173 3.13868 D13 2.11011 -0.00069 -0.00417 0.00312 -0.00105 2.10906 D14 -2.08963 0.00061 -0.00335 0.01126 0.00791 -2.08172 D15 -0.03258 0.00016 -0.00093 0.00502 0.00410 -0.02848 D16 -0.00015 -0.00021 -0.00334 0.00306 -0.00027 -0.00042 D17 -3.13582 -0.00003 -0.00361 0.00601 0.00240 -3.13341 D18 -3.11617 -0.00021 0.00006 -0.00256 -0.00248 -3.11865 D19 0.03135 -0.00003 -0.00020 0.00039 0.00019 0.03154 D20 -0.00842 0.00005 0.00134 -0.00184 -0.00050 -0.00892 D21 -3.11067 0.00006 -0.00434 0.00851 0.00417 -3.10650 D22 0.00696 -0.00011 -0.00245 0.00282 0.00037 0.00733 D23 -3.13223 -0.00005 -0.00078 0.00082 0.00005 -3.13219 D24 0.00822 -0.00007 -0.00232 0.00310 0.00078 0.00900 D25 -3.13961 -0.00003 -0.00176 0.00289 0.00112 -3.13849 D26 0.00482 0.00015 0.00177 -0.00106 0.00071 0.00553 D27 3.14020 -0.00004 0.00206 -0.00417 -0.00211 3.13809 D28 -0.00836 -0.00005 0.00042 -0.00136 -0.00094 -0.00931 D29 3.13961 -0.00009 -0.00016 -0.00113 -0.00129 3.13832 D30 -0.94423 0.00030 0.02910 -0.03707 -0.00797 -0.95220 D31 1.23490 -0.00000 0.02240 -0.02773 -0.00533 1.22957 D32 -3.00227 0.00008 0.02379 -0.02927 -0.00547 -3.00775 D33 -3.01371 -0.00080 0.03021 -0.04013 -0.00991 -3.02362 D34 -0.83458 -0.00110 0.02352 -0.03078 -0.00727 -0.84185 D35 1.21143 -0.00102 0.02490 -0.03232 -0.00742 1.20402 D36 1.14697 0.00121 0.03065 -0.03676 -0.00610 1.14087 D37 -2.95709 0.00091 0.02396 -0.02741 -0.00346 -2.96055 D38 -0.91108 0.00100 0.02535 -0.02895 -0.00360 -0.91468 D39 1.09668 0.00247 0.03827 0.01148 0.04975 1.14643 D40 -0.98160 0.00090 0.03415 0.00839 0.04253 -0.93907 D41 -3.08201 0.00132 0.03491 0.00863 0.04354 -3.03847 D42 -3.13267 0.00029 0.03412 0.01303 0.04716 -3.08550 D43 1.07224 -0.00128 0.03000 0.00995 0.03994 1.11218 D44 -1.02818 -0.00086 0.03076 0.01019 0.04095 -0.98722 D45 -1.02591 0.00186 0.03474 0.01452 0.04927 -0.97663 D46 -3.10419 0.00030 0.03062 0.01144 0.04205 -3.06214 D47 1.07858 0.00072 0.03138 0.01168 0.04306 1.12165 D48 3.09868 0.00078 0.05944 0.05021 0.10965 -3.07485 D49 -0.03138 0.00014 0.05825 0.03747 0.09572 0.06434 D50 1.03862 0.00225 0.06199 0.04856 0.11054 1.14916 D51 -2.09145 0.00161 0.06080 0.03582 0.09661 -1.99484 D52 -1.07652 0.00214 0.06195 0.04965 0.11160 -0.96492 D53 2.07660 0.00150 0.06076 0.03691 0.09767 2.17427 D54 1.13611 -0.00033 -0.00761 0.00807 0.00046 1.13657 D55 -0.96902 -0.00034 -0.00619 0.00534 -0.00085 -0.96987 D56 -3.05552 -0.00033 -0.00832 0.00942 0.00110 -3.05441 D57 -1.07721 0.00009 -0.00021 -0.00262 -0.00283 -1.08004 D58 3.10084 0.00009 0.00121 -0.00535 -0.00415 3.09670 D59 1.01435 0.00010 -0.00092 -0.00127 -0.00219 1.01216 D60 -3.11658 0.00016 -0.00377 0.00430 0.00053 -3.11605 D61 1.06147 0.00015 -0.00235 0.00157 -0.00078 1.06069 D62 -1.02502 0.00016 -0.00447 0.00565 0.00118 -1.02384 D63 1.96689 0.00024 -0.00067 0.00132 0.00065 1.96754 D64 -1.21674 0.00023 0.00539 -0.00973 -0.00433 -1.22107 D65 -2.12302 -0.00017 -0.00782 0.01173 0.00391 -2.11912 D66 0.97653 -0.00017 -0.00175 0.00068 -0.00107 0.97546 D67 -0.06762 -0.00017 -0.00240 0.00181 -0.00059 -0.06821 D68 3.03194 -0.00017 0.00367 -0.00924 -0.00557 3.02637 D69 -0.00386 0.00074 0.00459 -0.00085 0.00375 -0.00010 D70 -3.13779 -0.00026 0.00025 -0.00716 -0.00690 3.13849 D71 3.12671 0.00135 0.00573 0.01135 0.01708 -3.13940 D72 -0.00722 0.00035 0.00138 0.00504 0.00642 -0.00080 D73 3.13788 0.00019 -0.00060 0.00663 0.00603 -3.13928 D74 -0.00068 0.00060 0.00245 0.00757 0.01004 0.00935 D75 0.00705 -0.00040 -0.00172 -0.00526 -0.00698 0.00007 D76 -3.13151 0.00001 0.00133 -0.00432 -0.00298 -3.13448 D77 -3.13149 -0.00105 -0.00459 -0.00762 -0.01220 3.13950 D78 0.00892 -0.00084 -0.00373 -0.00571 -0.00944 -0.00052 D79 0.00261 -0.00007 -0.00034 -0.00144 -0.00178 0.00083 D80 -3.14017 0.00014 0.00052 0.00047 0.00099 -3.13918 D81 -0.00243 0.00018 0.00102 0.00198 0.00300 0.00057 D82 3.13983 0.00021 0.00090 0.00228 0.00318 -3.14018 D83 3.13607 -0.00023 -0.00211 0.00104 -0.00105 3.13502 D84 -0.00486 -0.00020 -0.00223 0.00134 -0.00088 -0.00574 D85 -0.00217 0.00012 0.00239 -0.00246 -0.00006 -0.00223 D86 -3.13701 0.00007 0.00117 -0.00101 0.00015 -3.13686 D87 3.13681 0.00005 0.00056 -0.00026 0.00030 3.13712 D88 0.00197 0.00001 -0.00067 0.00118 0.00051 0.00249 D89 -3.04701 -0.00004 0.00066 -0.00219 -0.00153 -3.04854 D90 0.09585 -0.00006 0.00064 -0.00249 -0.00185 0.09400 D91 0.09730 0.00002 0.00256 -0.00447 -0.00190 0.09539 D92 -3.04303 0.00000 0.00255 -0.00477 -0.00222 -3.04525 D93 -3.14116 0.00001 -0.00040 0.00095 0.00056 -3.14060 D94 0.00255 -0.00017 -0.00046 -0.00221 -0.00268 -0.00012 D95 0.00163 -0.00021 -0.00126 -0.00097 -0.00223 -0.00060 D96 -3.13784 -0.00039 -0.00133 -0.00413 -0.00546 3.13988 D97 3.14111 -0.00006 0.00006 -0.00125 -0.00118 3.13992 D98 -0.00263 0.00012 0.00013 0.00195 0.00208 -0.00055 D99 -0.00114 -0.00009 0.00018 -0.00154 -0.00136 -0.00250 D100 3.13831 0.00009 0.00024 0.00165 0.00190 3.14022 D101 -3.13608 -0.00002 0.00026 -0.00077 -0.00051 -3.13659 D102 0.01208 -0.00001 0.00109 -0.00220 -0.00111 0.01097 D103 0.00426 0.00000 0.00028 -0.00047 -0.00019 0.00407 D104 -3.13077 0.00001 0.00110 -0.00189 -0.00079 -3.13156 D105 3.13712 0.00002 -0.00047 0.00113 0.00066 3.13779 D106 -0.00226 0.00001 -0.00066 0.00142 0.00076 -0.00150 D107 -0.00324 -0.00000 -0.00049 0.00084 0.00036 -0.00288 D108 3.14056 -0.00001 -0.00068 0.00113 0.00045 3.14101 D109 -0.00241 0.00000 0.00012 -0.00023 -0.00011 -0.00251 D110 -3.14081 0.00001 0.00041 -0.00066 -0.00026 -3.14107 D111 3.13273 -0.00001 -0.00070 0.00118 0.00049 3.13322 D112 -0.00568 -0.00000 -0.00042 0.00076 0.00034 -0.00534 D113 0.00039 0.00000 0.00030 -0.00052 -0.00022 0.00017 D114 -3.13965 -0.00001 -0.00008 0.00005 -0.00003 -3.13968 D115 3.13974 0.00001 0.00048 -0.00079 -0.00031 3.13943 D116 -0.00029 -0.00000 0.00011 -0.00023 -0.00012 -0.00041 D117 -0.00053 -0.00000 -0.00032 0.00057 0.00025 -0.00028 D118 -3.14141 0.00001 0.00017 -0.00013 0.00003 -3.14137 D119 3.13788 -0.00001 -0.00059 0.00098 0.00039 3.13827 D120 -0.00299 0.00001 -0.00010 0.00028 0.00018 -0.00282 D121 0.00153 -0.00000 0.00011 -0.00019 -0.00009 0.00145 D122 -3.14077 -0.00001 -0.00038 0.00051 0.00013 -3.14065 D123 3.14158 0.00001 0.00048 -0.00076 -0.00028 3.14130 D124 -0.00073 -0.00000 -0.00000 -0.00006 -0.00006 -0.00080 Item Value Threshold Converged? Maximum Force 0.003201 0.000002 NO RMS Force 0.000705 0.000001 NO Maximum Displacement 0.484196 0.000006 NO RMS Displacement 0.078177 0.000004 NO Predicted change in Energy=-7.039604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.787336 -1.761033 2.583635 2 9 0 -3.608898 -1.080208 1.750869 3 9 0 -7.033662 -1.142144 -1.462308 4 8 0 -0.876938 0.289482 -1.260601 5 7 0 -2.150338 2.070041 0.725238 6 7 0 1.558809 -1.014614 0.243151 7 7 0 -1.806285 2.792812 -0.379086 8 7 0 -3.501081 3.801838 0.720218 9 7 0 8.681051 0.982837 -1.672012 10 6 0 -1.573884 -0.207810 -0.131806 11 6 0 -0.888811 -1.563620 0.282946 12 6 0 -1.463971 0.820331 1.031873 13 6 0 -3.054460 -0.466555 -0.482311 14 6 0 -0.827242 -2.551231 -0.897607 15 6 0 0.489487 -1.387635 0.882249 16 6 0 -3.998038 -0.886340 0.460835 17 6 0 -3.526550 -0.284882 -1.789241 18 6 0 2.680462 -0.988393 1.057475 19 6 0 -5.333663 -1.120869 0.166879 20 6 0 -4.858610 -0.507568 -2.137332 21 6 0 -3.161170 2.689360 1.363693 22 6 0 2.449538 -1.364669 2.359094 23 6 0 -5.739905 -0.922840 -1.147360 24 6 0 3.974882 -0.573836 0.485921 25 6 0 -2.649470 3.816166 -0.339914 26 6 0 5.164296 -0.634684 1.236533 27 6 0 4.037032 -0.103185 -0.839639 28 6 0 6.374609 -0.235893 0.688291 29 6 0 5.241887 0.297468 -1.400231 30 6 0 6.421377 0.234354 -0.637597 31 6 0 7.666957 0.646592 -1.207887 32 1 0 -1.522334 -1.995679 1.060483 33 1 0 -0.409846 1.045392 1.203822 34 1 0 -1.899364 0.427020 1.948881 35 1 0 -0.180821 -2.166558 -1.687456 36 1 0 -1.824078 -2.722155 -1.310752 37 1 0 -0.429218 -3.510914 -0.558036 38 1 0 -1.069970 1.246089 -1.329678 39 1 0 -2.820453 0.033380 -2.546106 40 1 0 -6.025208 -1.443297 0.935613 41 1 0 -5.210375 -0.364430 -3.152653 42 1 0 -3.600805 2.307320 2.273931 43 1 0 3.145145 -1.424769 3.183179 44 1 0 -2.640981 4.590690 -1.094579 45 1 0 5.150837 -1.001183 2.256698 46 1 0 3.125987 -0.054373 -1.422627 47 1 0 7.282972 -0.288705 1.278096 48 1 0 5.275362 0.659712 -2.422007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.525914 0.000000 3 F 8.827270 4.696525 0.000000 4 O 4.663966 4.290526 6.324199 0.000000 5 N 5.173075 3.619860 6.241021 2.955587 0.000000 6 N 2.574913 5.383559 8.761016 3.145599 4.848224 7 N 6.020141 4.773510 6.631946 2.812013 1.363928 8 N 7.266938 4.990815 6.456431 4.811072 2.196281 9 N 9.378171 12.923433 15.859121 9.591931 11.146650 10 C 3.919373 2.906343 5.696700 1.416761 2.501085 11 C 2.853351 3.128475 6.401777 2.411777 3.871765 12 C 3.760291 2.954608 6.410436 2.425252 1.458390 13 C 5.082825 2.381400 4.153415 2.432886 2.951259 14 C 3.917949 4.112900 6.389371 2.864243 5.073496 15 C 1.767160 4.200687 7.883843 3.044938 4.353028 16 C 5.307653 1.361324 3.602627 3.753288 3.496298 17 C 6.317490 3.629284 3.625137 2.762209 3.709747 18 C 2.551482 6.328134 10.036789 4.434133 5.727218 19 C 6.611895 2.342113 2.354718 4.887657 4.541721 20 C 7.465616 4.124052 2.364148 4.154234 4.708833 21 C 6.073300 3.815758 6.137010 4.226589 1.346463 22 C 1.723495 6.095531 10.226617 5.186892 5.968716 23 C 7.564904 3.600790 1.349478 5.013083 5.034774 24 C 3.996284 7.705208 11.194043 5.228366 6.675753 25 C 7.173836 5.409838 6.713102 4.053027 2.105382 26 C 4.716050 8.799543 12.503257 6.601989 7.815422 27 C 5.002778 8.131762 11.136759 4.947574 6.742054 28 C 6.093931 10.075334 13.609853 7.527226 8.831388 29 C 6.320730 9.495462 12.359831 6.120422 7.893327 30 C 6.789721 10.394193 13.550386 7.325064 8.871379 31 C 8.215928 11.784778 14.811229 8.551517 10.106555 32 H 2.776622 2.380855 6.121088 3.320531 4.127573 33 H 3.348604 3.879609 7.467831 2.619724 2.075636 34 H 3.522619 2.287674 6.360778 3.371209 2.063931 35 H 4.398181 4.975334 6.932644 2.588227 5.258219 36 H 4.786386 3.905777 5.446023 3.157459 5.216976 37 H 3.796338 4.620578 7.074423 3.890637 5.979641 38 H 5.273176 4.620344 6.425486 0.978330 2.463488 39 H 6.523060 4.508406 4.506396 2.344219 3.911360 40 H 7.016245 2.575855 2.618720 5.859229 5.234732 41 H 8.415940 5.207840 2.605087 4.773484 5.507133 42 H 5.991928 3.427682 6.135372 4.897350 2.135089 43 H 2.455970 6.912838 11.192342 6.234019 6.804213 44 H 8.101049 6.418139 7.231614 4.651860 3.147401 45 H 4.441216 8.774683 12.740207 7.097272 8.067524 46 H 4.942886 7.515457 10.217793 4.020932 6.079973 47 H 6.787154 10.930820 14.601513 8.565244 9.739439 48 H 7.145546 9.968465 12.477170 6.271899 8.187502 6 7 8 9 10 6 N 0.000000 7 N 5.119329 0.000000 8 N 7.002020 2.258082 0.000000 9 N 7.640942 10.720629 12.730824 0.000000 10 C 3.256576 3.019750 4.529604 10.438082 0.000000 11 C 2.508751 4.500949 5.983586 10.093987 1.574663 12 C 3.623024 2.449218 3.624408 10.500423 1.556696 13 C 4.702012 3.491714 4.456986 11.884375 1.543344 14 C 3.058719 5.457672 7.080131 10.173347 2.575956 15 C 1.300400 4.933323 6.548398 8.901973 2.584143 16 C 5.562588 4.364105 4.721574 12.992389 2.586147 17 C 5.524852 3.797373 4.795759 12.273808 2.562408 18 C 1.386332 6.040871 7.827613 6.880619 4.485884 19 C 6.893712 5.296920 5.281816 14.290532 3.880571 20 C 6.863458 4.827071 5.345975 13.629389 3.860235 21 C 6.103543 2.209908 1.329363 12.343660 3.626236 22 C 2.322317 6.549375 8.049135 7.784110 4.871430 23 C 7.430556 5.465316 5.551825 14.555784 4.347224 24 C 2.467921 6.745698 8.665531 5.406287 5.595030 25 C 6.433195 1.326555 1.359899 11.755124 4.170440 26 C 3.759082 7.933912 9.748747 4.841857 6.888950 27 C 2.853897 6.537833 8.631657 4.841405 5.656355 28 C 4.898621 8.788594 10.669280 3.517955 7.990737 29 C 4.241146 7.546271 9.654864 3.517307 6.951182 30 C 5.097078 8.620149 10.631358 2.595452 8.023436 31 C 6.494197 9.748615 11.764278 1.164843 9.342435 32 H 3.335261 5.008256 6.135342 10.974842 2.149578 33 H 3.007010 2.740277 4.169845 9.535132 2.170115 34 H 4.116646 3.320401 3.932494 11.196650 2.199592 35 H 2.842627 5.380457 7.241738 9.404877 2.863104 36 H 4.095636 5.593136 7.035599 11.145188 2.788268 37 H 3.290237 6.454866 8.034091 10.219185 3.521708 38 H 3.807235 1.959117 4.079734 9.760579 1.950037 39 H 5.296808 3.652257 5.033230 11.573682 2.727811 40 H 7.627620 6.121467 5.824865 15.131421 4.741318 41 H 7.601058 5.408205 5.939580 14.034926 4.730129 42 H 6.463816 3.239521 2.158136 12.967988 4.027637 43 H 3.365778 7.415820 8.806584 7.746981 5.894009 44 H 7.130721 2.107371 2.157671 11.896993 5.009114 45 H 4.117914 8.351245 10.014263 5.642119 7.180269 46 H 2.480510 5.789884 7.961167 5.656565 4.876325 47 H 5.862090 9.739435 11.547275 3.503510 8.968738 48 H 4.870236 7.672898 9.837300 3.502231 7.273911 11 12 13 14 15 11 C 0.000000 12 C 2.564161 0.000000 13 C 2.545429 2.545287 0.000000 14 C 1.540413 3.936464 3.078774 0.000000 15 C 1.513222 2.951864 3.907682 2.501123 0.000000 16 C 3.187106 3.108103 1.398601 3.830297 4.535060 17 C 3.589818 3.665298 1.401406 3.635603 4.947876 18 C 3.697363 4.521998 5.960922 4.309152 2.233936 19 C 4.468356 4.414859 2.458523 4.846328 5.872988 20 C 4.767840 4.830191 2.448618 4.686726 6.204396 21 C 4.941606 2.546343 3.657720 6.166400 5.493722 22 C 3.936311 4.674537 6.258929 4.769834 2.454261 23 C 5.097989 5.106007 2.803944 5.181534 6.568156 24 C 4.967532 5.641178 7.096523 5.374443 3.601017 25 C 5.694731 3.501747 4.304183 6.646448 6.198893 26 C 6.197770 6.789174 8.398253 6.642758 4.748293 27 C 5.258992 5.883577 7.109781 5.445866 4.147262 28 C 7.394893 7.916881 9.504255 7.729329 5.999899 29 C 6.624363 7.152415 8.381866 6.723246 5.534852 30 C 7.584125 8.081412 9.502993 7.769785 6.334674 31 C 8.961517 9.403221 10.803442 9.081507 7.747440 32 H 1.092058 2.816759 2.658166 2.150792 2.109244 33 H 2.807910 1.091513 3.481812 4.186397 2.613777 34 H 2.785534 1.088652 2.836093 4.256984 3.183910 35 H 2.178823 4.238246 3.549675 1.090732 2.767565 36 H 2.181009 4.262250 2.699608 1.092513 3.455833 37 H 2.170353 4.728446 4.020666 1.093034 2.725207 38 H 3.244663 2.431754 2.754883 3.829522 3.776377 39 H 3.779575 3.906568 2.136339 3.656591 4.972787 40 H 5.179095 5.092951 3.433639 5.622016 6.515151 41 H 5.649542 5.740162 3.433529 5.392512 7.058032 42 H 5.128655 2.884424 3.948385 6.430927 5.685065 43 H 4.970255 5.559905 7.265611 5.805307 3.513997 44 H 6.545472 4.485839 5.110925 7.371260 7.031931 45 H 6.378823 6.969490 8.666885 6.934675 4.875104 46 H 4.615779 5.278011 6.265143 4.705101 3.747156 47 H 8.330292 8.820408 10.487763 8.696452 6.893169 48 H 7.089217 7.574543 8.626519 7.062275 6.165577 16 17 18 19 20 16 C 0.000000 17 C 2.376320 0.000000 18 C 6.705875 6.864817 0.000000 19 C 1.387554 2.791225 8.064546 0.000000 20 C 2.763065 1.394683 8.202170 2.431296 0.000000 21 C 3.781684 4.349782 6.909726 4.546420 5.035754 22 C 6.738206 7.354471 1.374453 8.089713 8.623311 23 C 2.371018 2.391223 8.704492 1.389774 1.388948 24 C 7.979082 7.844191 1.474468 9.330061 9.215011 25 C 4.957156 4.437162 7.310585 5.642343 5.177420 26 C 9.198555 9.209151 2.515274 10.563506 10.576283 27 C 8.177220 7.625124 2.494578 9.479382 8.998887 28 C 10.395510 10.206542 3.788044 11.753241 11.586335 29 C 9.499536 8.796359 3.775533 10.784700 10.159302 30 C 10.536922 10.027818 4.285186 11.860218 11.403410 31 C 11.883040 11.247231 5.715783 13.192043 12.612921 32 H 2.778366 3.881318 4.321820 4.011240 4.855021 33 H 4.142312 4.521271 3.702391 5.478313 5.776374 34 H 2.888534 4.138610 4.875736 4.167241 5.131055 35 H 4.563471 3.839918 4.136382 5.575285 4.983608 36 H 3.351841 3.011256 5.376366 4.130943 3.846559 37 H 4.545654 4.638600 4.317765 5.503762 5.579765 38 H 4.040641 2.930845 4.975655 5.101103 4.252224 39 H 3.357721 1.082917 6.655065 3.874120 2.147977 40 H 2.155233 3.874280 8.718399 1.083119 3.417533 41 H 3.847006 2.168062 8.965480 3.406860 1.084022 42 H 3.693856 4.820206 7.196930 4.381203 5.381905 43 H 7.663298 8.398560 2.219228 9.004477 9.654491 44 H 5.853099 5.003797 8.004702 6.439232 5.656628 45 H 9.324175 9.601028 2.746097 10.691417 10.942586 46 H 7.415615 6.666617 2.687340 8.673501 8.029320 47 H 11.326353 11.236295 4.660615 12.692784 12.614716 48 H 9.833464 8.875037 4.642903 11.064547 10.204948 21 22 23 24 25 21 C 0.000000 22 C 6.993284 0.000000 23 C 5.099338 8.919496 0.000000 24 C 7.895706 2.541824 9.857307 0.000000 25 C 2.105660 7.754068 5.714975 7.989753 0.000000 26 C 8.965424 3.027034 11.165464 1.407774 9.129632 27 C 8.029140 3.787265 9.816060 1.408007 7.766617 28 C 9.997218 4.412698 12.272040 2.431841 9.945370 29 C 9.163612 4.969148 11.052278 2.433524 8.705114 30 C 10.092444 5.226140 12.226845 2.810836 9.756959 31 C 11.315223 6.632495 13.498546 4.241444 10.827199 32 H 4.972656 4.226149 4.879903 5.707114 6.083509 33 H 3.209047 3.913965 6.149108 4.728965 3.882812 34 H 2.655708 4.721373 5.114547 6.135855 4.157830 35 H 6.463121 4.892482 5.722059 4.952796 6.610831 36 H 6.182634 5.794336 4.312532 6.439817 6.661338 37 H 7.042727 4.626365 5.937073 5.395587 7.659190 38 H 3.702755 5.728003 5.152261 5.662071 3.174862 39 H 4.738866 7.334053 3.375508 7.465820 4.382463 40 H 5.046268 8.593823 2.165883 10.047884 6.378442 41 H 5.824282 9.489684 2.147889 9.881904 5.652178 42 H 1.080633 7.077952 5.168647 8.299944 3.164465 43 H 7.746367 1.080091 9.896950 2.947500 8.570714 44 H 3.150991 8.561982 6.324960 8.540488 1.081424 45 H 9.138218 2.727568 11.410610 2.168213 9.528590 46 H 7.404053 4.059049 8.912579 2.152445 7.036280 47 H 10.860769 5.068367 13.261987 3.413547 10.868363 48 H 9.467104 5.911204 11.201130 3.415982 8.780733 26 27 28 29 30 26 C 0.000000 27 C 2.421509 0.000000 28 C 1.387250 2.795791 0.000000 29 C 2.797758 1.387970 2.435047 0.000000 30 C 2.418231 2.416579 1.407585 1.405984 0.000000 31 C 3.725610 3.724799 2.458542 2.457611 1.430609 32 H 6.826004 6.172402 8.099203 7.554357 8.423720 33 H 5.821922 5.026896 6.923604 6.267580 7.121391 34 H 7.178436 6.580103 8.395663 7.888649 8.715601 35 H 6.282246 4.771434 7.235005 5.963193 7.103210 36 H 7.725514 6.436891 8.797508 7.684659 8.785306 37 H 6.540686 5.624882 7.653179 6.882912 7.807945 38 H 6.999200 5.304917 7.854312 6.383133 7.590972 39 H 8.860637 7.067940 9.751051 8.147643 9.438973 40 H 11.222718 10.305149 12.460917 11.637605 12.657289 41 H 11.268176 9.535871 12.205787 10.618798 11.915608 42 H 9.303686 8.593102 10.415905 9.784281 10.640409 43 H 2.913870 4.327253 4.250569 5.326356 5.299501 44 H 9.677859 8.166597 10.380529 8.981357 10.065427 45 H 1.084085 3.410903 2.131476 3.881740 3.393783 46 H 3.400382 1.082710 3.878462 2.145069 3.399886 47 H 2.147142 3.880122 1.084335 3.418049 2.164674 48 H 3.882359 2.149270 3.418246 1.084605 2.162961 31 32 33 34 35 31 C 0.000000 32 H 9.827012 0.000000 33 H 8.438609 3.241340 0.000000 34 H 10.076105 2.607848 1.776559 0.000000 35 H 8.350534 3.062682 4.327651 4.785706 0.000000 36 H 10.071682 2.498313 4.745265 4.533009 1.775074 37 H 9.124429 2.471931 4.885124 4.894209 1.773296 38 H 8.758317 4.052969 2.625769 3.479614 3.544679 39 H 10.590214 4.337012 4.571341 4.605244 3.541846 40 H 14.015620 4.538346 6.147992 4.641916 6.446740 41 H 13.062541 5.832078 6.634121 6.133094 5.539936 42 H 11.909808 4.930344 3.594415 2.556578 6.885090 43 H 6.634665 5.159180 4.759990 5.513590 5.944357 44 H 11.037316 7.019680 4.778049 5.210450 7.215559 45 H 4.587959 6.852092 6.018156 7.199989 6.733574 46 H 4.599769 5.616173 4.539805 6.070664 3.932740 47 H 2.683717 8.971875 7.807994 9.234582 8.247971 48 H 2.682161 8.086254 6.754033 8.404492 6.188481 36 37 38 39 40 36 H 0.000000 37 H 1.770412 0.000000 38 H 4.039306 4.861591 0.000000 39 H 3.179911 4.715130 2.452459 0.000000 40 H 4.932659 6.149889 6.076078 4.957156 0.000000 41 H 4.518681 6.284256 4.802080 2.497575 4.306022 42 H 6.426688 7.206306 4.529606 5.386326 4.662183 43 H 6.824354 5.578957 6.728042 8.398766 9.441783 44 H 7.361505 8.415209 3.702662 4.786252 7.209969 45 H 8.021090 6.734871 7.524011 9.363691 11.262536 46 H 5.624298 5.033356 4.393847 6.052277 9.551690 47 H 9.775591 8.557563 8.884127 10.807750 13.362561 48 H 7.941911 7.308264 6.465311 8.120955 11.974938 41 42 43 44 45 41 H 0.000000 42 H 6.259136 0.000000 43 H 10.539536 7.762929 0.000000 44 H 5.949006 4.181135 9.378924 0.000000 45 H 11.705608 9.356159 2.249577 10.159356 0.000000 46 H 8.519628 8.030683 4.805394 7.412297 4.305101 47 H 13.255980 11.233327 4.694848 11.310301 2.451792 48 H 10.560937 10.176088 6.348307 8.937736 4.966322 46 47 48 46 H 0.000000 47 H 4.962796 0.000000 48 H 2.475578 4.315178 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689593 0.0617970 0.0587619 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3072.8530567537 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.005027 0.016077 0.003602 Rot= 0.999999 -0.000697 -0.000110 0.000791 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= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2992. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3454 498. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1640 1435. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -1795.44387018 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 -0.000477015 -0.000135218 0.000127374 2 9 0.000221984 -0.000595950 0.000040936 3 9 0.000118271 -0.000045442 0.000090924 4 8 0.000172512 -0.000479263 0.000563346 5 7 0.000688412 0.000800117 -0.001162782 6 7 0.000510304 0.000333562 0.000216110 7 7 0.001200663 -0.001809793 -0.001189905 8 7 -0.001301587 0.000794992 0.000930604 9 7 -0.000597425 -0.000201708 0.000265516 10 6 -0.000189068 0.000049073 0.000066508 11 6 -0.000139752 0.000938092 -0.000833734 12 6 0.000751691 -0.000041373 -0.000408013 13 6 -0.000146027 0.000573478 -0.000198836 14 6 0.000104265 0.000241273 0.000080763 15 6 0.000610672 0.000242561 0.000086899 16 6 0.000223311 0.000065767 -0.000071702 17 6 0.000330363 -0.000229887 0.000371789 18 6 -0.000425367 -0.000088975 -0.000918447 19 6 -0.000304953 -0.000015145 -0.000392091 20 6 -0.000225594 -0.000140982 0.000240679 21 6 0.000149383 0.001893445 -0.002124673 22 6 -0.000350289 0.000005409 0.000235309 23 6 -0.000109846 0.000077911 -0.000046818 24 6 -0.000079462 0.000123813 -0.000498692 25 6 -0.000499710 -0.002259629 0.003192860 26 6 -0.000369494 0.000187116 -0.000599347 27 6 -0.000421709 -0.000491448 0.001100305 28 6 -0.000372512 0.000198211 -0.000750535 29 6 0.000479402 -0.000162467 0.000779524 30 6 0.000087301 -0.000042295 0.000215658 31 6 0.001204932 0.000379636 -0.000490763 32 1 -0.000793580 -0.000144457 0.000583455 33 1 0.000314438 -0.000174009 -0.000112838 34 1 -0.000055224 0.000058623 -0.000028621 35 1 0.000092888 0.000197991 -0.000002095 36 1 0.000022026 0.000019443 0.000025242 37 1 0.000174250 -0.000082871 0.000002698 38 1 -0.000149470 -0.000135144 0.000338976 39 1 0.000209070 0.000044762 0.000061726 40 1 0.000033307 0.000031214 -0.000095329 41 1 0.000017268 -0.000009234 0.000159994 42 1 -0.000273512 0.000223000 -0.000068462 43 1 -0.000183607 0.000046694 -0.000080097 44 1 -0.000075308 -0.000130546 0.000287344 45 1 -0.000046225 -0.000077552 0.000088817 46 1 -0.000462342 -0.000111706 0.000039412 47 1 0.000146693 0.000102071 -0.000250376 48 1 0.000185673 -0.000023159 0.000131389 ------------------------------------------------------------------- Cartesian Forces: Max 0.003192860 RMS 0.000594684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002673058 RMS 0.000486878 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= -4.38D-04 DEPred=-7.04D-04 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 2.5227D-01 8.7229D-01 Trust test= 6.22D-01 RLast= 2.91D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00226 0.00242 0.00279 0.00614 0.00785 Eigenvalues --- 0.00934 0.01103 0.01152 0.01390 0.01572 Eigenvalues --- 0.01585 0.01641 0.01655 0.01667 0.01734 Eigenvalues --- 0.01900 0.02013 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02114 0.02129 0.02130 0.02136 Eigenvalues --- 0.02163 0.02169 0.02188 0.02195 0.02196 Eigenvalues --- 0.02227 0.02228 0.02239 0.02304 0.02417 Eigenvalues --- 0.02466 0.02500 0.02582 0.03614 0.04641 Eigenvalues --- 0.04809 0.05026 0.05421 0.05483 0.05604 Eigenvalues --- 0.05815 0.06411 0.06858 0.09305 0.12785 Eigenvalues --- 0.14285 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16091 0.16933 Eigenvalues --- 0.17078 0.18356 0.19085 0.21735 0.22176 Eigenvalues --- 0.22528 0.22868 0.23327 0.23622 0.23862 Eigenvalues --- 0.23987 0.24413 0.24629 0.24823 0.24984 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25403 0.26388 0.27186 0.27947 0.28377 Eigenvalues --- 0.28519 0.29893 0.31480 0.31794 0.34419 Eigenvalues --- 0.34478 0.34552 0.34641 0.34789 0.34953 Eigenvalues --- 0.35255 0.35350 0.35430 0.35438 0.35535 Eigenvalues --- 0.35598 0.35617 0.35652 0.35862 0.35919 Eigenvalues --- 0.36040 0.37390 0.40529 0.41099 0.41775 Eigenvalues --- 0.42122 0.42459 0.43030 0.44675 0.44994 Eigenvalues --- 0.46043 0.46132 0.46499 0.46686 0.46862 Eigenvalues --- 0.47106 0.47551 0.47748 0.48589 0.50541 Eigenvalues --- 0.51278 0.51870 0.53958 0.54373 0.57996 Eigenvalues --- 0.60100 0.64375 1.25096 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-2.49740095D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.37265 0.19546 0.43188 Iteration 1 RMS(Cart)= 0.03131324 RMS(Int)= 0.00023291 Iteration 2 RMS(Cart)= 0.00042238 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33945 -0.00021 0.00288 -0.00328 -0.00040 3.33905 R2 3.25693 0.00006 0.00294 -0.00277 0.00017 3.25710 R3 2.57253 0.00019 0.00258 -0.00241 0.00017 2.57270 R4 2.55014 -0.00013 -0.00380 0.00369 -0.00011 2.55003 R5 2.67729 -0.00092 -0.00477 0.00365 -0.00113 2.67616 R6 1.84877 -0.00013 -0.00047 0.00049 0.00002 1.84879 R7 2.57745 -0.00188 -0.00208 0.00031 -0.00178 2.57567 R8 2.75596 -0.00032 -0.00220 0.00210 -0.00010 2.75585 R9 2.54445 0.00100 0.00311 -0.00210 0.00101 2.54546 R10 2.45740 -0.00045 -0.00320 0.00284 -0.00037 2.45703 R11 2.61979 -0.00124 -0.00242 0.00102 -0.00140 2.61839 R12 2.50682 0.00060 0.00105 -0.00046 0.00059 2.50741 R13 2.51213 -0.00201 -0.00469 0.00289 -0.00180 2.51033 R14 2.56984 -0.00066 -0.00184 0.00100 -0.00084 2.56900 R15 2.20124 -0.00068 -0.00105 0.00076 -0.00029 2.20095 R16 2.97568 -0.00183 -0.00151 -0.00214 -0.00365 2.97203 R17 2.94173 -0.00090 -0.00137 -0.00016 -0.00154 2.94019 R18 2.91650 -0.00035 -0.00090 0.00051 -0.00039 2.91611 R19 2.91096 -0.00031 -0.00076 0.00021 -0.00055 2.91041 R20 2.85957 -0.00059 -0.00157 0.00052 -0.00105 2.85852 R21 2.06369 0.00093 0.00216 -0.00105 0.00111 2.06480 R22 2.06266 0.00025 0.00049 -0.00010 0.00039 2.06305 R23 2.05725 -0.00003 0.00073 -0.00057 0.00015 2.05741 R24 2.64297 -0.00008 -0.00106 0.00110 0.00004 2.64301 R25 2.64827 -0.00065 -0.00096 0.00026 -0.00071 2.64757 R26 2.06118 0.00012 -0.00041 0.00063 0.00022 2.06140 R27 2.06455 -0.00003 0.00028 -0.00034 -0.00005 2.06450 R28 2.06553 0.00014 0.00039 -0.00017 0.00022 2.06575 R29 2.62210 0.00028 -0.00010 0.00043 0.00033 2.62243 R30 2.63557 0.00019 -0.00035 0.00055 0.00020 2.63577 R31 2.04642 0.00011 0.00036 -0.00024 0.00012 2.04654 R32 2.59734 0.00051 0.00023 0.00034 0.00057 2.59791 R33 2.78634 -0.00027 -0.00015 -0.00027 -0.00042 2.78592 R34 2.62629 -0.00033 0.00032 -0.00072 -0.00039 2.62590 R35 2.04680 -0.00010 -0.00016 0.00002 -0.00015 2.04665 R36 2.62473 -0.00023 0.00018 -0.00048 -0.00030 2.62443 R37 2.04851 -0.00016 -0.00015 -0.00008 -0.00024 2.04827 R38 2.04210 -0.00003 0.00038 -0.00044 -0.00006 2.04204 R39 2.04108 -0.00018 -0.00027 -0.00000 -0.00027 2.04081 R40 2.66031 -0.00037 -0.00182 0.00138 -0.00044 2.65987 R41 2.66075 -0.00130 -0.00203 0.00046 -0.00157 2.65918 R42 2.04360 -0.00029 -0.00041 -0.00004 -0.00045 2.04315 R43 2.62152 0.00044 0.00045 0.00006 0.00050 2.62203 R44 2.04862 0.00011 0.00097 -0.00080 0.00016 2.04879 R45 2.62288 0.00065 0.00076 -0.00003 0.00073 2.62361 R46 2.04603 0.00036 0.00084 -0.00029 0.00055 2.04657 R47 2.65995 -0.00084 -0.00171 0.00072 -0.00100 2.65895 R48 2.04910 -0.00002 0.00029 -0.00032 -0.00003 2.04907 R49 2.65692 -0.00042 -0.00118 0.00068 -0.00050 2.65643 R50 2.04961 -0.00013 0.00014 -0.00034 -0.00020 2.04941 R51 2.70346 0.00067 0.00209 -0.00121 0.00088 2.70433 A1 1.55932 -0.00064 -0.00254 0.00138 -0.00117 1.55815 A2 1.87801 -0.00068 0.00085 -0.00233 -0.00147 1.87654 A3 2.10089 -0.00064 -0.00141 0.00089 -0.00051 2.10037 A4 1.90662 0.00038 -0.00071 0.00118 0.00047 1.90709 A5 2.27545 0.00025 0.00203 -0.00208 -0.00005 2.27540 A6 1.96281 -0.00017 0.00154 -0.00216 -0.00063 1.96219 A7 1.79728 -0.00210 -0.00344 -0.00087 -0.00432 1.79297 A8 1.79881 -0.00223 -0.00370 -0.00178 -0.00548 1.79333 A9 1.87345 0.00017 -0.00067 -0.00193 -0.00260 1.87085 A10 1.90607 -0.00057 -0.00157 -0.00021 -0.00178 1.90429 A11 1.92818 0.00013 0.00138 0.00058 0.00196 1.93014 A12 1.91884 -0.00019 0.00039 -0.00148 -0.00110 1.91774 A13 1.91010 -0.00030 -0.00225 0.00353 0.00128 1.91138 A14 1.92648 0.00074 0.00263 -0.00054 0.00209 1.92857 A15 1.94718 0.00034 -0.00287 0.00271 -0.00015 1.94702 A16 1.98280 -0.00056 -0.00349 0.00024 -0.00323 1.97958 A17 1.85021 -0.00007 0.00100 -0.00032 0.00067 1.85088 A18 1.91950 -0.00003 -0.00129 0.00020 -0.00106 1.91845 A19 1.89146 0.00012 0.00543 -0.00256 0.00287 1.89433 A20 1.86756 0.00022 0.00198 -0.00063 0.00135 1.86891 A21 1.95579 -0.00096 -0.00099 -0.00042 -0.00141 1.95439 A22 1.88699 0.00047 0.00169 0.00023 0.00193 1.88891 A23 1.87388 0.00024 0.00139 -0.00204 -0.00065 1.87323 A24 1.89878 -0.00015 -0.00444 0.00345 -0.00099 1.89779 A25 1.94209 0.00048 0.00036 0.00026 0.00062 1.94271 A26 1.90502 -0.00006 0.00219 -0.00160 0.00060 1.90562 A27 2.14646 0.00017 0.00119 -0.00074 0.00046 2.14692 A28 2.10974 -0.00025 -0.00144 0.00095 -0.00049 2.10926 A29 2.02698 0.00008 0.00023 -0.00021 0.00002 2.02700 A30 1.93109 -0.00028 -0.00563 0.00456 -0.00106 1.93003 A31 1.93227 0.00003 0.00025 -0.00001 0.00025 1.93252 A32 1.91705 0.00007 0.00144 -0.00114 0.00030 1.91735 A33 1.89872 0.00010 0.00131 -0.00119 0.00013 1.89886 A34 1.89526 0.00006 0.00137 -0.00147 -0.00011 1.89516 A35 1.88849 0.00004 0.00141 -0.00090 0.00051 1.88900 A36 1.97707 0.00069 0.00092 0.00045 0.00138 1.97844 A37 2.10627 -0.00016 0.00115 -0.00147 -0.00031 2.10596 A38 2.19901 -0.00052 -0.00184 0.00087 -0.00095 2.19807 A39 2.08165 -0.00000 -0.00046 0.00060 0.00015 2.08180 A40 2.03963 0.00010 0.00042 -0.00041 0.00001 2.03964 A41 2.16190 -0.00010 0.00003 -0.00019 -0.00016 2.16174 A42 2.13389 -0.00004 -0.00061 0.00056 -0.00005 2.13384 A43 2.06037 -0.00018 -0.00379 0.00336 -0.00043 2.05994 A44 2.08891 0.00022 0.00440 -0.00393 0.00048 2.08939 A45 1.99891 -0.00002 -0.00082 0.00074 -0.00007 1.99884 A46 2.08049 -0.00094 -0.00392 0.00192 -0.00200 2.07848 A47 2.20379 0.00097 0.00473 -0.00267 0.00207 2.20586 A48 2.04612 0.00005 0.00087 -0.00068 0.00019 2.04630 A49 2.11126 0.00001 0.00066 -0.00062 0.00004 2.11130 A50 2.12581 -0.00007 -0.00153 0.00130 -0.00023 2.12558 A51 2.06674 0.00014 0.00162 -0.00133 0.00029 2.06703 A52 2.12071 -0.00004 0.00099 -0.00103 -0.00004 2.12067 A53 2.09573 -0.00010 -0.00261 0.00236 -0.00025 2.09548 A54 1.92554 0.00127 0.00293 0.00018 0.00311 1.92865 A55 2.14387 -0.00028 -0.00025 -0.00016 -0.00041 2.14345 A56 2.21374 -0.00099 -0.00266 -0.00006 -0.00272 2.21102 A57 1.92663 0.00014 0.00091 -0.00041 0.00050 1.92713 A58 2.10473 -0.00015 0.00061 -0.00111 -0.00050 2.10423 A59 2.25180 0.00001 -0.00152 0.00153 0.00002 2.25182 A60 2.06893 -0.00003 0.00064 -0.00069 -0.00005 2.06888 A61 2.08352 0.00016 0.00151 -0.00116 0.00035 2.08386 A62 2.13074 -0.00013 -0.00215 0.00185 -0.00030 2.13044 A63 2.12103 0.00101 0.00361 -0.00141 0.00220 2.12323 A64 2.09170 -0.00077 -0.00340 0.00177 -0.00163 2.09008 A65 2.07045 -0.00024 -0.00021 -0.00037 -0.00057 2.06988 A66 1.99647 0.00267 0.00492 0.00131 0.00623 2.00270 A67 2.12576 -0.00121 -0.00163 -0.00105 -0.00268 2.12308 A68 2.16094 -0.00146 -0.00329 -0.00024 -0.00353 2.15741 A69 2.11062 0.00017 0.00032 0.00005 0.00037 2.11100 A70 2.10119 -0.00014 -0.00130 0.00094 -0.00036 2.10083 A71 2.07136 -0.00003 0.00097 -0.00099 -0.00002 2.07134 A72 2.11186 -0.00004 -0.00152 0.00138 -0.00014 2.11172 A73 2.07699 -0.00030 -0.00323 0.00225 -0.00098 2.07601 A74 2.09433 0.00034 0.00476 -0.00364 0.00112 2.09545 A75 2.09127 0.00030 0.00168 -0.00100 0.00068 2.09194 A76 2.09660 0.00016 0.00214 -0.00144 0.00070 2.09729 A77 2.09532 -0.00046 -0.00382 0.00244 -0.00137 2.09395 A78 2.09000 0.00053 0.00331 -0.00208 0.00123 2.09124 A79 2.09867 -0.00007 0.00040 -0.00036 0.00003 2.09870 A80 2.09451 -0.00046 -0.00371 0.00244 -0.00126 2.09325 A81 2.09216 -0.00072 -0.00359 0.00202 -0.00157 2.09059 A82 2.09520 0.00029 0.00096 -0.00031 0.00065 2.09585 A83 2.09583 0.00043 0.00262 -0.00171 0.00092 2.09675 A84 3.14158 0.00001 -0.00025 -0.00020 -0.00046 3.14112 A85 3.14091 0.00002 0.00001 0.00068 0.00069 3.14160 D1 0.00652 0.00002 -0.00026 0.00061 0.00035 0.00687 D2 3.10670 0.00008 0.00648 -0.00296 0.00350 3.11020 D3 -0.00219 -0.00008 -0.00089 -0.00131 -0.00220 -0.00439 D4 3.13311 -0.00003 0.00006 -0.00094 -0.00087 3.13224 D5 -2.79646 0.00012 0.01019 -0.00355 0.00665 -2.78981 D6 -0.71682 -0.00033 0.00941 -0.00654 0.00287 -0.71395 D7 1.40522 0.00030 0.01254 -0.00697 0.00556 1.41078 D8 3.11595 0.00011 -0.00073 0.00280 0.00206 3.11801 D9 -0.00502 0.00023 0.00270 0.00332 0.00602 0.00100 D10 -1.00696 0.00042 0.00182 0.00818 0.01000 -0.99697 D11 1.08544 -0.00003 -0.00317 0.01235 0.00918 1.09462 D12 3.13868 0.00027 0.00104 0.00950 0.01054 -3.13397 D13 2.10906 0.00027 -0.00250 0.00760 0.00510 2.11416 D14 -2.08172 -0.00019 -0.00749 0.01177 0.00428 -2.07744 D15 -0.02848 0.00011 -0.00327 0.00892 0.00565 -0.02284 D16 -0.00042 -0.00021 -0.00236 -0.00329 -0.00566 -0.00608 D17 -3.13341 -0.00015 -0.00424 0.00045 -0.00378 -3.13720 D18 -3.11865 -0.00005 0.00160 -0.00277 -0.00117 -3.11982 D19 0.03154 0.00000 -0.00028 0.00098 0.00070 0.03224 D20 -0.00892 0.00005 0.00133 0.00028 0.00161 -0.00731 D21 -3.10650 -0.00003 -0.00590 0.00415 -0.00175 -3.10825 D22 0.00733 -0.00011 -0.00209 -0.00136 -0.00344 0.00389 D23 -3.13219 -0.00005 -0.00062 -0.00067 -0.00128 -3.13347 D24 0.00900 -0.00018 -0.00225 -0.00235 -0.00460 0.00441 D25 -3.13849 -0.00009 -0.00204 0.00007 -0.00197 -3.14045 D26 0.00553 0.00008 0.00089 0.00172 0.00261 0.00814 D27 3.13809 0.00003 0.00288 -0.00221 0.00067 3.13876 D28 -0.00931 0.00006 0.00091 0.00046 0.00138 -0.00793 D29 3.13832 -0.00003 0.00069 -0.00201 -0.00132 3.13700 D30 -0.95220 0.00005 0.02700 -0.00001 0.02699 -0.92521 D31 1.22957 -0.00015 0.02028 0.00264 0.02292 1.25249 D32 -3.00775 -0.00023 0.02142 0.00180 0.02323 -2.98452 D33 -3.02362 0.00074 0.02906 0.00218 0.03125 -2.99237 D34 -0.84185 0.00054 0.02234 0.00484 0.02717 -0.81467 D35 1.20402 0.00046 0.02348 0.00400 0.02748 1.23150 D36 1.14087 0.00014 0.02700 0.00154 0.02854 1.16941 D37 -2.96055 -0.00007 0.02028 0.00419 0.02447 -2.93608 D38 -0.91468 -0.00014 0.02142 0.00335 0.02478 -0.88991 D39 1.14643 0.00012 -0.00228 0.02009 0.01781 1.16425 D40 -0.93907 0.00023 -0.00086 0.01779 0.01693 -0.92213 D41 -3.03847 0.00010 -0.00092 0.01737 0.01645 -3.02202 D42 -3.08550 -0.00012 -0.00379 0.01677 0.01298 -3.07253 D43 1.11218 -0.00001 -0.00237 0.01447 0.01210 1.12428 D44 -0.98722 -0.00014 -0.00244 0.01405 0.01161 -0.97561 D45 -0.97663 -0.00014 -0.00465 0.01985 0.01520 -0.96143 D46 -3.06214 -0.00004 -0.00323 0.01755 0.01432 -3.04782 D47 1.12165 -0.00016 -0.00329 0.01713 0.01384 1.13548 D48 -3.07485 -0.00042 -0.02385 -0.01054 -0.03439 -3.10924 D49 0.06434 -0.00018 -0.01601 -0.01318 -0.02919 0.03515 D50 1.14916 -0.00053 -0.02248 -0.01068 -0.03316 1.11600 D51 -1.99484 -0.00028 -0.01464 -0.01332 -0.02796 -2.02280 D52 -0.96492 -0.00056 -0.02318 -0.01078 -0.03396 -0.99887 D53 2.17427 -0.00032 -0.01534 -0.01341 -0.02875 2.14552 D54 1.13657 -0.00025 -0.00604 -0.00274 -0.00878 1.12779 D55 -0.96987 -0.00021 -0.00415 -0.00426 -0.00841 -0.97829 D56 -3.05441 -0.00031 -0.00698 -0.00241 -0.00940 -3.06381 D57 -1.08004 0.00025 0.00162 -0.00525 -0.00363 -1.08367 D58 3.09670 0.00029 0.00351 -0.00677 -0.00326 3.09344 D59 1.01216 0.00018 0.00068 -0.00493 -0.00424 1.00792 D60 -3.11605 -0.00007 -0.00318 -0.00314 -0.00632 -3.12236 D61 1.06069 -0.00003 -0.00129 -0.00466 -0.00594 1.05475 D62 -1.02384 -0.00014 -0.00412 -0.00281 -0.00693 -1.03077 D63 1.96754 -0.00018 -0.00092 -0.00340 -0.00431 1.96323 D64 -1.22107 -0.00008 0.00679 -0.00748 -0.00068 -1.22175 D65 -2.11912 -0.00018 -0.00836 0.00056 -0.00781 -2.12693 D66 0.97546 -0.00008 -0.00065 -0.00352 -0.00418 0.97128 D67 -0.06821 0.00008 -0.00144 -0.00274 -0.00418 -0.07239 D68 3.02637 0.00018 0.00627 -0.00682 -0.00055 3.02582 D69 -0.00010 -0.00025 0.00112 -0.00295 -0.00184 -0.00194 D70 3.13849 0.00009 0.00452 -0.00234 0.00217 3.14066 D71 -3.13940 -0.00049 -0.00638 -0.00043 -0.00681 3.13697 D72 -0.00080 -0.00014 -0.00298 0.00018 -0.00280 -0.00361 D73 -3.13928 -0.00006 -0.00424 0.00270 -0.00154 -3.14082 D74 0.00935 -0.00012 -0.00444 0.00270 -0.00175 0.00761 D75 0.00007 0.00017 0.00308 0.00024 0.00332 0.00339 D76 -3.13448 0.00010 0.00287 0.00024 0.00311 -3.13137 D77 3.13950 0.00035 0.00419 0.00024 0.00442 -3.13927 D78 -0.00052 0.00028 0.00310 0.00022 0.00332 0.00280 D79 0.00083 0.00002 0.00086 -0.00036 0.00050 0.00133 D80 -3.13918 -0.00006 -0.00022 -0.00038 -0.00060 -3.13979 D81 0.00057 -0.00008 -0.00111 -0.00044 -0.00156 -0.00098 D82 -3.14018 -0.00006 -0.00131 0.00043 -0.00089 -3.14107 D83 3.13502 -0.00001 -0.00094 -0.00041 -0.00135 3.13366 D84 -0.00574 0.00001 -0.00113 0.00045 -0.00068 -0.00642 D85 -0.00223 0.00012 0.00185 0.00178 0.00363 0.00140 D86 -3.13686 0.00007 0.00079 0.00137 0.00216 -3.13470 D87 3.13712 0.00005 0.00023 0.00104 0.00128 3.13839 D88 0.00249 0.00000 -0.00083 0.00064 -0.00019 0.00229 D89 -3.04854 -0.00005 0.00146 -0.00356 -0.00211 -3.05065 D90 0.09400 -0.00007 0.00165 -0.00434 -0.00269 0.09131 D91 0.09539 0.00002 0.00313 -0.00280 0.00034 0.09573 D92 -3.04525 0.00000 0.00332 -0.00357 -0.00025 -3.04550 D93 -3.14060 -0.00004 -0.00065 -0.00018 -0.00083 -3.14143 D94 -0.00012 0.00009 0.00133 0.00014 0.00147 0.00135 D95 -0.00060 0.00004 0.00044 -0.00016 0.00028 -0.00032 D96 3.13988 0.00016 0.00242 0.00016 0.00259 -3.14072 D97 3.13992 0.00007 0.00079 0.00057 0.00136 3.14128 D98 -0.00055 -0.00005 -0.00121 0.00024 -0.00096 -0.00151 D99 -0.00250 0.00005 0.00099 -0.00029 0.00070 -0.00180 D100 3.14022 -0.00007 -0.00101 -0.00061 -0.00162 3.13859 D101 -3.13659 -0.00001 0.00052 -0.00088 -0.00037 -3.13695 D102 0.01097 0.00001 0.00152 -0.00143 0.00009 0.01105 D103 0.00407 0.00001 0.00033 -0.00012 0.00021 0.00428 D104 -3.13156 0.00002 0.00133 -0.00067 0.00066 -3.13090 D105 3.13779 0.00001 -0.00077 0.00104 0.00026 3.13805 D106 -0.00150 -0.00000 -0.00098 0.00103 0.00005 -0.00145 D107 -0.00288 -0.00001 -0.00059 0.00029 -0.00031 -0.00319 D108 3.14101 -0.00002 -0.00080 0.00028 -0.00052 3.14049 D109 -0.00251 0.00000 0.00016 -0.00015 0.00001 -0.00250 D110 -3.14107 0.00001 0.00047 -0.00020 0.00027 -3.14080 D111 3.13322 -0.00002 -0.00083 0.00040 -0.00043 3.13278 D112 -0.00534 -0.00001 -0.00053 0.00035 -0.00018 -0.00552 D113 0.00017 0.00001 0.00036 -0.00018 0.00018 0.00034 D114 -3.13968 -0.00001 -0.00004 -0.00017 -0.00021 -3.13989 D115 3.13943 0.00002 0.00056 -0.00017 0.00039 3.13982 D116 -0.00041 0.00000 0.00016 -0.00016 0.00000 -0.00041 D117 -0.00028 -0.00001 -0.00040 0.00025 -0.00015 -0.00043 D118 -3.14137 0.00001 0.00010 0.00028 0.00038 -3.14099 D119 3.13827 -0.00001 -0.00069 0.00029 -0.00040 3.13787 D120 -0.00282 0.00001 -0.00019 0.00032 0.00013 -0.00268 D121 0.00145 0.00000 0.00014 -0.00008 0.00005 0.00150 D122 -3.14065 -0.00002 -0.00037 -0.00011 -0.00048 -3.14113 D123 3.14130 0.00002 0.00054 -0.00010 0.00044 -3.14145 D124 -0.00080 -0.00000 0.00004 -0.00013 -0.00009 -0.00089 Item Value Threshold Converged? Maximum Force 0.002673 0.000002 NO RMS Force 0.000487 0.000001 NO Maximum Displacement 0.125786 0.000006 NO RMS Displacement 0.031266 0.000004 NO Predicted change in Energy=-1.262463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766669 -1.763450 2.576693 2 9 0 -3.571504 -1.134408 1.745067 3 9 0 -7.052790 -1.120229 -1.407327 4 8 0 -0.881608 0.265317 -1.292910 5 7 0 -2.128790 2.065745 0.700012 6 7 0 1.555296 -1.018561 0.240574 7 7 0 -1.820788 2.773128 -0.423590 8 7 0 -3.482666 3.797573 0.719876 9 7 0 8.679086 0.990512 -1.644875 10 6 0 -1.570138 -0.216016 -0.152837 11 6 0 -0.890253 -1.571941 0.262740 12 6 0 -1.432876 0.819774 1.000017 13 6 0 -3.057179 -0.464576 -0.481773 14 6 0 -0.815424 -2.553727 -0.921521 15 6 0 0.482702 -1.394111 0.872269 16 6 0 -3.984083 -0.906344 0.467877 17 6 0 -3.551243 -0.256320 -1.776153 18 6 0 2.669997 -0.988844 1.063026 19 6 0 -5.324821 -1.134427 0.191854 20 6 0 -4.889462 -0.470817 -2.105695 21 6 0 -3.121894 2.691385 1.360866 22 6 0 2.429098 -1.360972 2.364350 23 6 0 -5.753928 -0.906865 -1.110058 24 6 0 3.966509 -0.572369 0.498221 25 6 0 -2.662445 3.797173 -0.364262 26 6 0 5.152683 -0.625333 1.254101 27 6 0 4.033439 -0.107919 -0.828412 28 6 0 6.364333 -0.224532 0.709616 29 6 0 5.239984 0.294711 -1.384891 30 6 0 6.416522 0.239913 -0.617553 31 6 0 7.663758 0.653796 -1.184184 32 1 0 -1.530128 -2.006620 1.034419 33 1 0 -0.374596 1.045888 1.144105 34 1 0 -1.846051 0.433443 1.930273 35 1 0 -0.167112 -2.160152 -1.705575 36 1 0 -1.808601 -2.729578 -1.341283 37 1 0 -0.412027 -3.512142 -0.584352 38 1 0 -1.063171 1.224058 -1.363584 39 1 0 -2.857485 0.076656 -2.538173 40 1 0 -6.002772 -1.475253 0.964641 41 1 0 -5.258538 -0.306242 -3.111445 42 1 0 -3.534242 2.318673 2.287557 43 1 0 3.117811 -1.416117 3.194364 44 1 0 -2.677821 4.563663 -1.126643 45 1 0 5.135857 -0.987725 2.275774 46 1 0 3.124362 -0.065780 -1.415514 47 1 0 7.270536 -0.271365 1.303211 48 1 0 5.277389 0.652142 -2.408115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.461731 0.000000 3 F 8.799437 4.696502 0.000000 4 O 4.669748 4.292328 6.325845 0.000000 5 N 5.154450 3.662586 6.231940 2.961207 0.000000 6 N 2.575703 5.344249 8.764990 3.152525 4.826646 7 N 6.023054 4.799679 6.595438 2.815474 1.362988 8 N 7.240828 5.038188 6.438598 4.826349 2.198318 9 N 9.381486 12.887356 15.874620 9.594616 11.111472 10 C 3.912231 2.907051 5.696562 1.416165 2.499175 11 C 2.852446 3.094808 6.400783 2.407414 3.867550 12 C 3.741251 2.991264 6.414230 2.422568 1.458335 13 C 5.065877 2.381600 4.153485 2.433885 2.942966 14 C 3.919830 4.089149 6.418384 2.844172 5.068907 15 C 1.766950 4.155215 7.877512 3.050089 4.338222 16 C 5.267958 1.361414 3.602652 3.754798 3.511311 17 C 6.313721 3.629109 3.625356 2.762712 3.680591 18 C 2.552227 6.280343 10.032571 4.442662 5.700057 19 C 6.571863 2.342347 2.354455 4.889372 4.551256 20 C 7.455702 4.123801 2.364200 4.155167 4.682675 21 C 6.036946 3.871233 6.135408 4.236416 1.347000 22 C 1.723585 6.036727 10.207335 5.194337 5.940266 23 C 7.539500 3.600900 1.349420 5.014673 5.025374 24 C 3.997211 7.661081 11.196258 5.235848 6.644775 25 C 7.164396 5.440234 6.674126 4.062977 2.101264 26 C 4.720347 8.752808 12.502067 6.610082 7.782594 27 C 5.000731 8.093926 11.147394 4.951035 6.710736 28 C 6.098204 10.030997 13.612601 7.533507 8.796511 29 C 6.319867 9.459458 12.373958 6.122353 7.860167 30 C 6.792460 10.355260 13.560829 7.329356 8.836968 31 C 8.219313 11.747736 14.824768 8.554882 10.071633 32 H 2.777233 2.330877 6.103081 3.316434 4.129694 33 H 3.353681 3.916001 7.469949 2.608715 2.077144 34 H 3.474263 2.338728 6.376801 3.368579 2.063466 35 H 4.400812 4.954692 6.970147 2.561971 5.243399 36 H 4.787061 3.895889 5.485971 3.135451 5.221545 37 H 3.799929 4.589347 7.106213 3.871918 5.975758 38 H 5.272505 4.638729 6.432195 0.978338 2.470306 39 H 6.533173 4.508064 4.506876 2.343153 3.869537 40 H 6.964704 2.576102 2.618169 5.861096 5.255133 41 H 8.413174 5.207461 2.604982 4.774020 5.472554 42 H 5.936763 3.495633 6.152917 4.906372 2.135314 43 H 2.455610 6.850311 11.167104 6.241650 6.772885 44 H 8.100097 6.443089 7.178145 4.661524 3.142880 45 H 4.447708 8.724753 12.733653 7.107426 8.036281 46 H 4.937460 7.481033 10.231634 4.021498 6.050988 47 H 6.793258 10.885307 14.602234 8.572357 9.704291 48 H 7.143528 9.936981 12.497047 6.271089 8.155380 6 7 8 9 10 6 N 0.000000 7 N 5.120153 0.000000 8 N 6.986125 2.262485 0.000000 9 N 7.638042 10.719917 12.703537 0.000000 10 C 3.250721 3.011829 4.530815 10.427295 0.000000 11 C 2.507474 4.496284 5.980072 10.088479 1.572731 12 C 3.589624 2.448004 3.625935 10.453535 1.555883 13 C 4.701447 3.466234 4.448698 11.883182 1.543137 14 C 3.054098 5.443719 7.081481 10.160246 2.573978 15 C 1.300206 4.934694 6.534596 8.899616 2.579322 16 C 5.545176 4.360398 4.737273 12.977582 2.586304 17 C 5.543008 3.741851 4.761188 12.294420 2.561554 18 C 1.385593 6.043973 7.802743 6.881840 4.478206 19 C 6.881265 5.284506 5.291215 14.282799 3.880713 20 C 6.880400 4.771731 5.308680 13.654792 3.859598 21 C 6.074114 2.209942 1.328411 12.295958 3.626599 22 C 2.321895 6.551712 8.016473 7.788820 4.862205 23 C 7.433803 5.429841 5.535253 14.567016 4.347142 24 C 2.465648 6.747955 8.639197 5.407757 5.586172 25 C 6.430121 1.326866 1.359455 11.753622 4.164555 26 C 3.758066 7.936843 9.716828 4.842576 6.880649 27 C 2.848367 6.537300 8.610570 4.843056 5.645190 28 C 4.896664 8.790127 10.636768 3.518244 7.981211 29 C 4.236006 7.544611 9.632482 3.518402 6.939493 30 C 5.094277 8.620214 10.603754 2.595763 8.013150 31 C 6.491535 9.748163 11.736761 1.164691 9.331939 32 H 3.335610 5.005623 6.131883 10.972214 2.148822 33 H 2.966951 2.744540 4.172750 9.473681 2.168819 34 H 4.066025 3.318950 3.932040 11.129713 2.199379 35 H 2.838559 5.358674 7.236726 9.390718 2.856422 36 H 4.092145 5.578717 7.046600 11.132063 2.790567 37 H 3.281586 6.443219 8.035033 10.200340 3.520209 38 H 3.802503 1.963973 4.100944 9.749115 1.948522 39 H 5.328562 3.580107 4.985074 11.607135 2.726307 40 H 7.606394 6.120859 5.849234 15.114447 4.741590 41 H 7.627042 5.340900 5.888467 14.074437 4.729250 42 H 6.421110 3.239255 2.155790 12.899357 4.029624 43 H 3.365172 7.418162 8.767665 7.754862 5.883949 44 H 7.137912 2.105897 2.155064 11.917018 5.002058 45 H 4.118666 8.356166 9.979922 5.642640 7.173846 46 H 2.472324 5.787730 7.945955 5.658916 4.863666 47 H 5.861012 9.741814 11.512076 3.502507 8.959947 48 H 4.864235 7.669488 9.819197 3.502652 7.261446 11 12 13 14 15 11 C 0.000000 12 C 2.560922 0.000000 13 C 2.544824 2.546295 0.000000 14 C 1.540123 3.931166 3.095706 0.000000 15 C 1.512664 2.930367 3.902335 2.499505 0.000000 16 C 3.171259 3.125910 1.398622 3.832062 4.511498 17 C 3.601224 3.654117 1.401031 3.673306 4.957965 18 C 3.695381 4.484266 5.954982 4.305282 2.232687 19 C 4.456663 4.429364 2.458592 4.856818 5.853010 20 C 4.776572 4.822765 2.448351 4.726369 6.211352 21 C 4.935793 2.546747 3.655078 6.167681 5.470203 22 C 3.934382 4.640248 6.245252 4.769333 2.452725 23 C 5.097277 5.109323 2.804071 5.209272 6.562208 24 C 4.964144 5.598502 7.092545 5.367339 3.598901 25 C 5.688689 3.498285 4.281604 6.637466 6.194384 26 C 6.196445 6.747035 8.392909 6.638549 4.748214 27 C 5.251354 5.838182 7.108040 5.431586 4.141780 28 C 7.392173 7.872191 9.499575 7.722349 5.998997 29 C 6.616561 7.105670 8.380635 6.707926 5.529794 30 C 7.579359 8.035287 9.500829 7.758729 6.332443 31 C 8.956483 9.356657 10.801973 9.069384 7.745353 32 H 1.092646 2.828276 2.647379 2.153098 2.110200 33 H 2.809935 1.091717 3.481556 4.173532 2.600471 34 H 2.777730 1.088734 2.844510 4.256537 3.143631 35 H 2.177886 4.219283 3.567234 1.090849 2.766651 36 H 2.180912 4.268578 2.725424 1.092485 3.454468 37 H 2.170401 4.724178 4.036707 1.093147 2.721826 38 H 3.239204 2.426260 2.757743 3.811622 3.774066 39 H 3.799078 3.885939 2.135788 3.701687 4.995110 40 H 5.161382 5.113937 3.433671 5.623992 6.486639 41 H 5.662953 5.727802 3.433107 5.439505 7.072148 42 H 5.121273 2.884474 3.955155 6.436647 5.650101 43 H 4.968226 5.524773 7.249132 5.805601 3.512322 44 H 6.539986 4.482105 5.083597 7.359880 7.034175 45 H 6.380252 6.931297 8.660462 6.934898 4.877175 46 H 4.604583 5.233298 6.264372 4.685704 3.738553 47 H 8.329018 8.776781 10.482613 8.691453 6.893544 48 H 7.079535 7.528023 8.626869 7.043431 6.159310 16 17 18 19 20 16 C 0.000000 17 C 2.376037 0.000000 18 C 6.681152 6.877598 0.000000 19 C 1.387728 2.791004 8.043460 0.000000 20 C 2.762729 1.394790 8.213073 2.430771 0.000000 21 C 3.805844 4.325990 6.868682 4.566871 5.014066 22 C 6.703147 7.357207 1.374757 8.055701 8.621775 23 C 2.371124 2.391383 8.700087 1.389565 1.388788 24 C 7.957661 7.860614 1.474245 9.313355 9.231409 25 C 4.956032 4.383401 7.306028 5.631890 5.119369 26 C 9.174835 9.223715 2.516421 10.543511 10.590410 27 C 8.160791 7.645106 2.492497 9.469514 9.021160 28 C 10.373669 10.222461 3.789088 11.735941 11.603213 29 C 9.484655 8.817164 3.774207 10.776997 10.183873 30 C 10.519727 10.047136 4.286098 11.849181 11.425629 31 C 11.867415 11.267430 5.717155 13.183111 12.637139 32 H 2.748357 3.879145 4.321775 3.983758 4.848106 33 H 4.158952 4.507187 3.662820 5.492293 5.765901 34 H 2.916301 4.137758 4.813492 4.193108 5.135083 35 H 4.567844 3.883542 4.133558 5.590556 5.031356 36 H 3.366001 3.056619 5.372960 4.154374 3.895900 37 H 4.544992 4.677119 4.310425 5.512855 5.622416 38 H 4.052726 2.924420 4.972114 5.113072 4.250158 39 H 3.357358 1.082981 6.682588 3.873954 2.148417 40 H 2.155351 3.873983 8.686955 1.083041 3.416916 41 H 3.846544 2.168030 8.986313 3.406181 1.083898 42 H 3.730191 4.810885 7.136646 4.418375 5.377596 43 H 7.624335 8.398062 2.219393 8.965068 9.648867 44 H 5.845492 4.941352 8.013996 6.419756 5.585328 45 H 9.297764 9.613469 2.747950 10.667241 10.953151 46 H 7.401600 6.688053 2.683589 8.666852 8.053681 47 H 11.303425 11.251382 4.662340 12.673713 12.630359 48 H 9.822172 8.897720 4.641136 11.061579 10.233150 21 22 23 24 25 21 C 0.000000 22 C 6.945653 0.000000 23 C 5.097104 8.901664 0.000000 24 C 7.851223 2.543220 9.858262 0.000000 25 C 2.099982 7.744391 5.678156 7.986225 0.000000 26 C 8.915192 3.031787 11.163452 1.407540 9.124356 27 C 7.989233 3.786527 9.823960 1.407177 7.765310 28 C 9.945613 4.417660 12.273102 2.432127 9.940324 29 C 9.121636 4.969827 11.062794 2.433038 8.703867 30 C 10.045161 5.230118 12.234276 2.811995 9.754276 31 C 11.267624 6.637248 13.508347 4.243067 10.825135 32 H 4.971069 4.226233 4.862995 5.705927 6.076385 33 H 3.209719 3.891359 6.150748 4.677725 3.883168 34 H 2.655240 4.656742 5.129477 6.070278 4.152838 35 H 6.455324 4.893187 5.756551 4.946169 6.596630 36 H 6.197837 5.793348 4.352166 6.433445 6.654480 37 H 7.043507 4.625404 5.966551 5.383847 7.651072 38 H 3.716721 5.725017 5.158324 5.656071 3.190179 39 H 4.702045 7.351834 3.375827 7.497187 4.313488 40 H 5.081075 8.548021 2.165494 10.020943 6.381398 41 H 5.792459 9.497185 2.147489 9.909692 5.578955 42 H 1.080602 7.007646 5.184100 8.235357 3.158819 43 H 7.692022 1.079949 9.873962 2.949812 8.558830 44 H 3.144888 8.565568 6.276096 8.553720 1.081188 45 H 9.086439 2.733808 11.404289 2.167855 9.522529 46 H 7.370614 4.055649 8.923270 2.151331 7.036666 47 H 10.806656 5.074720 13.261386 3.413972 10.862668 48 H 9.429300 5.911160 11.216301 3.415351 8.781203 26 27 28 29 30 26 C 0.000000 27 C 2.420183 0.000000 28 C 1.387517 2.795031 0.000000 29 C 2.796137 1.388355 2.433256 0.000000 30 C 2.418477 2.417547 1.407058 1.405722 0.000000 31 C 3.726514 3.726392 2.458952 2.458436 1.431072 32 H 6.827604 6.166724 8.099621 7.548748 8.421709 33 H 5.775456 4.965166 6.871384 6.203515 7.062034 34 H 7.110590 6.517041 8.326664 7.824413 8.648641 35 H 6.278182 4.756649 7.227693 5.946921 7.091427 36 H 7.721615 6.423828 8.790807 7.670122 8.774640 37 H 6.532960 5.604504 7.642106 6.861357 7.791540 38 H 6.993523 5.294904 7.846298 6.371334 7.580957 39 H 8.890271 7.102266 9.781655 8.182091 9.472204 40 H 11.191528 10.286407 12.432804 11.621215 12.636613 41 H 11.293951 9.570393 12.235127 10.656505 11.950934 42 H 9.230268 8.536241 10.341159 9.724728 10.572540 43 H 2.920730 4.328105 4.258375 5.329177 5.306095 44 H 9.690738 8.182520 10.395153 8.999016 10.082711 45 H 1.084171 3.409598 2.131776 3.880200 3.393898 46 H 3.399122 1.082999 3.877989 2.146334 3.401252 47 H 2.147791 3.879345 1.084320 3.416061 2.163348 48 H 3.880635 2.149550 3.416176 1.084502 2.161868 31 32 33 34 35 31 C 0.000000 32 H 9.824844 0.000000 33 H 8.377935 3.265744 0.000000 34 H 10.009239 2.618448 1.777168 0.000000 35 H 8.337426 3.064140 4.294463 4.771264 0.000000 36 H 10.059696 2.498834 4.742116 4.550734 1.775230 37 H 9.106763 2.477331 4.874894 4.893608 1.773415 38 H 8.747381 4.050401 2.606604 3.476703 3.517493 39 H 10.623696 4.343423 4.545692 4.595357 3.596475 40 H 13.997297 4.504637 6.169661 4.674815 6.453996 41 H 13.100448 5.829280 6.617466 6.132791 5.597863 42 H 11.841452 4.928994 3.593164 2.555725 6.880591 43 H 6.642429 5.159205 4.739402 5.445982 5.945899 44 H 11.056158 7.011134 4.778690 5.205313 7.200591 45 H 4.588702 6.856710 5.981752 7.133452 6.734034 46 H 4.601894 5.606541 4.475506 6.012363 3.912074 47 H 2.682849 8.974132 7.759414 9.165266 8.242506 48 H 2.681934 8.078511 6.687170 8.343430 6.168075 36 37 38 39 40 36 H 0.000000 37 H 1.770810 0.000000 38 H 4.023357 4.843839 0.000000 39 H 3.226090 4.762053 2.432233 0.000000 40 H 4.947897 6.148554 6.091516 4.956910 0.000000 41 H 4.572538 6.336613 4.795617 2.498061 4.305223 42 H 6.452220 7.210720 4.542599 5.363983 4.715678 43 H 6.823987 5.579585 6.725030 8.413948 9.389365 44 H 7.347991 8.405148 3.717014 4.707221 7.203976 45 H 8.021387 6.732906 7.520962 9.391513 11.226122 46 H 5.606732 5.007422 4.381987 6.087950 9.537102 47 H 9.770715 8.549110 8.876866 10.837626 13.332091 48 H 7.923725 7.282638 6.451421 8.156241 11.964252 41 42 43 44 45 41 H 0.000000 42 H 6.246007 0.000000 43 H 10.543162 7.682496 0.000000 44 H 5.857945 4.174949 9.381802 0.000000 45 H 11.727319 9.279171 2.258283 10.170935 0.000000 46 H 8.556110 7.983442 4.803585 7.428359 4.303685 47 H 13.284129 11.154391 4.704471 11.324817 2.452734 48 H 10.602779 10.122821 6.350532 8.956982 4.964677 46 47 48 46 H 0.000000 47 H 4.962307 0.000000 48 H 2.477135 4.312707 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2704798 0.0619765 0.0588162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1999454651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.003109 -0.003592 0.002938 Rot= 1.000000 0.000094 0.000029 0.000020 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42457932. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2324 1078. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2284. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2737 1511. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -1795.44397501 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000210764 0.000032960 -0.000140861 2 9 0.000239654 0.000176235 0.000032869 3 9 0.000070402 0.000006852 0.000051893 4 8 0.000059087 0.000658957 0.000074822 5 7 -0.000082684 -0.000028333 -0.000380122 6 7 0.000175078 -0.000026535 0.000168067 7 7 0.000457372 -0.000288253 0.000128100 8 7 -0.000023985 -0.000179459 -0.000013885 9 7 -0.000342980 -0.000087413 0.000139456 10 6 0.000042480 -0.000267727 0.000337434 11 6 0.000010448 0.000201762 -0.000360427 12 6 -0.000323705 0.000040358 -0.000275431 13 6 0.000081031 0.000027118 -0.000325633 14 6 0.000039926 0.000142880 -0.000005229 15 6 0.000244925 -0.000096828 0.000149789 16 6 0.000132226 -0.000057344 0.000104633 17 6 0.000196205 -0.000015225 0.000222509 18 6 -0.000174239 0.000179982 -0.000262527 19 6 -0.000090227 0.000022508 -0.000179531 20 6 -0.000127449 -0.000075610 0.000106482 21 6 0.000380712 0.000563618 -0.000143133 22 6 0.000012828 -0.000100657 0.000083867 23 6 -0.000062384 0.000022272 -0.000086309 24 6 0.000057903 0.000028158 -0.000163059 25 6 -0.000217858 -0.000249283 0.000248896 26 6 -0.000134245 0.000105783 -0.000301861 27 6 -0.000165785 -0.000170381 0.000349657 28 6 -0.000247855 0.000051962 -0.000287953 29 6 0.000189046 -0.000089955 0.000393083 30 6 0.000011186 0.000009222 0.000037743 31 6 0.000622571 0.000153409 -0.000226901 32 1 -0.000079735 -0.000107774 0.000126145 33 1 0.000054230 -0.000115021 -0.000010023 34 1 -0.000239760 -0.000162131 0.000197670 35 1 -0.000030599 0.000068395 0.000105491 36 1 -0.000135051 0.000045767 -0.000035883 37 1 0.000027049 -0.000055234 0.000014163 38 1 -0.000327036 -0.000321823 0.000021593 39 1 0.000092543 -0.000037667 0.000006237 40 1 0.000020898 0.000001272 -0.000033756 41 1 0.000007132 -0.000003834 0.000063203 42 1 -0.000114769 -0.000005210 0.000023315 43 1 -0.000021113 0.000001117 -0.000046673 44 1 -0.000019927 0.000041253 0.000040423 45 1 -0.000035679 -0.000044088 0.000086771 46 1 -0.000171013 -0.000045141 0.000031131 47 1 0.000076785 0.000044299 -0.000094793 48 1 0.000077123 0.000004790 0.000028549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000658957 RMS 0.000181609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611726 RMS 0.000161494 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.05D-04 DEPred=-1.26D-04 R= 8.30D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 4.2426D-01 3.7589D-01 Trust test= 8.30D-01 RLast= 1.25D-01 DXMaxT set to 3.76D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00235 0.00241 0.00504 0.00621 0.00805 Eigenvalues --- 0.00911 0.01100 0.01153 0.01399 0.01572 Eigenvalues --- 0.01589 0.01644 0.01655 0.01676 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02092 Eigenvalues --- 0.02110 0.02114 0.02129 0.02131 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02253 0.02332 0.02428 Eigenvalues --- 0.02475 0.02501 0.02763 0.03663 0.04684 Eigenvalues --- 0.04826 0.04946 0.05415 0.05496 0.05606 Eigenvalues --- 0.05813 0.06602 0.06815 0.09353 0.12788 Eigenvalues --- 0.14263 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16015 0.16048 0.17008 Eigenvalues --- 0.17046 0.18436 0.19039 0.21699 0.22128 Eigenvalues --- 0.22432 0.22834 0.23189 0.23600 0.23828 Eigenvalues --- 0.23997 0.24051 0.24637 0.24822 0.24986 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25098 Eigenvalues --- 0.25387 0.25832 0.26971 0.27533 0.28019 Eigenvalues --- 0.28549 0.29305 0.31298 0.31923 0.34418 Eigenvalues --- 0.34477 0.34508 0.34585 0.34776 0.35045 Eigenvalues --- 0.35220 0.35366 0.35420 0.35438 0.35531 Eigenvalues --- 0.35565 0.35603 0.35641 0.35869 0.35900 Eigenvalues --- 0.36019 0.37517 0.40563 0.41104 0.41788 Eigenvalues --- 0.42281 0.42443 0.43140 0.44695 0.44753 Eigenvalues --- 0.45871 0.46096 0.46515 0.46614 0.46721 Eigenvalues --- 0.47079 0.47536 0.47624 0.48243 0.50302 Eigenvalues --- 0.51374 0.51916 0.53696 0.54540 0.57440 Eigenvalues --- 0.60053 0.64273 1.25239 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.10141578D-04. DidBck=T Rises=F RFO-DIIS coefs: -0.06383 0.30072 0.21862 0.54448 Iteration 1 RMS(Cart)= 0.01912253 RMS(Int)= 0.00007515 Iteration 2 RMS(Cart)= 0.00016736 RMS(Int)= 0.00000325 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33905 -0.00020 0.00399 -0.00436 -0.00037 3.33868 R2 3.25710 0.00013 0.00346 -0.00337 0.00009 3.25719 R3 2.57270 0.00007 0.00301 -0.00301 0.00000 2.57270 R4 2.55003 -0.00008 -0.00459 0.00463 0.00005 2.55008 R5 2.67616 -0.00009 -0.00472 0.00455 -0.00017 2.67599 R6 1.84879 -0.00026 -0.00060 0.00049 -0.00011 1.84869 R7 2.57567 -0.00030 -0.00069 0.00021 -0.00048 2.57519 R8 2.75585 -0.00027 -0.00259 0.00247 -0.00012 2.75573 R9 2.54546 -0.00002 0.00279 -0.00266 0.00012 2.54558 R10 2.45703 -0.00016 -0.00358 0.00352 -0.00006 2.45697 R11 2.61839 -0.00040 -0.00152 0.00104 -0.00048 2.61791 R12 2.50741 0.00008 0.00068 -0.00054 0.00015 2.50756 R13 2.51033 -0.00033 -0.00392 0.00349 -0.00042 2.50991 R14 2.56900 -0.00017 -0.00140 0.00116 -0.00024 2.56876 R15 2.20095 -0.00038 -0.00100 0.00088 -0.00012 2.20083 R16 2.97203 -0.00035 0.00199 -0.00312 -0.00113 2.97090 R17 2.94019 -0.00043 -0.00007 -0.00065 -0.00072 2.93948 R18 2.91611 -0.00054 -0.00069 0.00012 -0.00057 2.91553 R19 2.91041 -0.00020 -0.00036 0.00007 -0.00030 2.91011 R20 2.85852 -0.00005 -0.00084 0.00060 -0.00024 2.85828 R21 2.06480 0.00018 0.00148 -0.00119 0.00029 2.06509 R22 2.06305 0.00003 0.00019 -0.00010 0.00009 2.06314 R23 2.05741 0.00032 0.00075 -0.00045 0.00030 2.05771 R24 2.64301 -0.00028 -0.00135 0.00123 -0.00012 2.64289 R25 2.64757 -0.00036 -0.00044 0.00009 -0.00035 2.64721 R26 2.06140 -0.00007 -0.00074 0.00075 0.00001 2.06141 R27 2.06450 0.00013 0.00041 -0.00032 0.00009 2.06458 R28 2.06575 0.00006 0.00025 -0.00016 0.00009 2.06584 R29 2.62243 0.00007 -0.00048 0.00060 0.00012 2.62255 R30 2.63577 0.00012 -0.00065 0.00078 0.00013 2.63590 R31 2.04654 0.00004 0.00032 -0.00027 0.00005 2.04658 R32 2.59791 0.00013 -0.00032 0.00052 0.00020 2.59812 R33 2.78592 -0.00007 0.00026 -0.00041 -0.00015 2.78577 R34 2.62590 -0.00005 0.00081 -0.00094 -0.00013 2.62577 R35 2.04665 -0.00004 -0.00005 -0.00001 -0.00006 2.04659 R36 2.62443 -0.00006 0.00054 -0.00065 -0.00011 2.62432 R37 2.04827 -0.00006 0.00006 -0.00016 -0.00010 2.04817 R38 2.04204 0.00006 0.00053 -0.00051 0.00002 2.04207 R39 2.04081 -0.00005 -0.00005 -0.00004 -0.00009 2.04072 R40 2.65987 -0.00020 -0.00179 0.00162 -0.00018 2.65969 R41 2.65918 -0.00047 -0.00086 0.00027 -0.00059 2.65859 R42 2.04315 0.00001 -0.00003 -0.00005 -0.00008 2.04306 R43 2.62203 0.00012 0.00002 0.00015 0.00017 2.62220 R44 2.04879 0.00010 0.00102 -0.00094 0.00009 2.04887 R45 2.62361 0.00024 0.00017 0.00012 0.00028 2.62389 R46 2.04657 0.00012 0.00046 -0.00027 0.00020 2.04677 R47 2.65895 -0.00032 -0.00107 0.00070 -0.00037 2.65858 R48 2.04907 0.00001 0.00039 -0.00040 -0.00001 2.04906 R49 2.65643 -0.00019 -0.00093 0.00073 -0.00020 2.65623 R50 2.04941 -0.00002 0.00039 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Maximum Force 0.000612 0.000002 NO RMS Force 0.000161 0.000001 NO Maximum Displacement 0.145239 0.000006 NO RMS Displacement 0.019155 0.000004 NO Predicted change in Energy=-4.292090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.762358 -1.779129 2.571894 2 9 0 -3.579999 -1.117711 1.754446 3 9 0 -7.058237 -1.126686 -1.401701 4 8 0 -0.887853 0.263811 -1.287632 5 7 0 -2.110496 2.063851 0.700593 6 7 0 1.549772 -1.021230 0.239414 7 7 0 -1.779090 2.765971 -0.419334 8 7 0 -3.437689 3.816797 0.706831 9 7 0 8.664737 1.018169 -1.642620 10 6 0 -1.575323 -0.223480 -0.149564 11 6 0 -0.894118 -1.580316 0.258559 12 6 0 -1.437340 0.807135 1.007323 13 6 0 -3.062252 -0.471194 -0.478223 14 6 0 -0.816514 -2.554104 -0.931907 15 6 0 0.478279 -1.403001 0.869177 16 6 0 -3.991008 -0.901809 0.474639 17 6 0 -3.554212 -0.274283 -1.774976 18 6 0 2.663969 -0.992133 1.062138 19 6 0 -5.332036 -1.129428 0.199322 20 6 0 -4.892644 -0.488892 -2.103868 21 6 0 -3.100432 2.705347 1.351052 22 6 0 2.423672 -1.370704 2.361828 23 6 0 -5.759199 -0.913306 -1.105105 24 6 0 3.958937 -0.569248 0.498759 25 6 0 -2.605719 3.802714 -0.368065 26 6 0 5.145812 -0.620373 1.253492 27 6 0 4.023437 -0.100265 -0.826068 28 6 0 6.355728 -0.213342 0.709540 29 6 0 5.228360 0.308628 -1.381866 30 6 0 6.405739 0.255726 -0.615877 31 6 0 7.651288 0.675941 -1.182013 32 1 0 -1.533638 -2.020828 1.027434 33 1 0 -0.377549 1.017275 1.164290 34 1 0 -1.867396 0.424942 1.931805 35 1 0 -0.169068 -2.153393 -1.713061 36 1 0 -1.809195 -2.729635 -1.353092 37 1 0 -0.410532 -3.513684 -0.601061 38 1 0 -1.072085 1.222308 -1.353803 39 1 0 -2.858607 0.049074 -2.539484 40 1 0 -6.011606 -1.461236 0.974565 41 1 0 -5.260203 -0.333304 -3.111546 42 1 0 -3.528840 2.339020 2.273006 43 1 0 3.112170 -1.427379 3.191856 44 1 0 -2.600964 4.569492 -1.130233 45 1 0 5.130977 -0.986323 2.273975 46 1 0 3.113625 -0.059662 -1.412332 47 1 0 7.262623 -0.258831 1.302174 48 1 0 5.263955 0.669524 -2.403901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467858 0.000000 3 F 8.796410 4.696753 0.000000 4 O 4.668269 4.290745 6.326146 0.000000 5 N 5.150102 3.659560 6.251344 2.947548 0.000000 6 N 2.575829 5.349689 8.763685 3.150431 4.809155 7 N 6.005359 4.801206 6.632285 2.794467 1.362733 8 N 7.241080 5.046496 6.480146 4.806584 2.198704 9 N 9.382676 12.885480 15.870424 9.588902 11.076541 10 C 3.910387 2.905792 5.696137 1.416074 2.498212 11 C 2.852184 3.108961 6.399891 2.406564 3.867159 12 C 3.738357 2.975603 6.413855 2.421560 1.458272 13 C 5.063748 2.381356 4.153357 2.433801 2.953286 14 C 3.920465 4.112975 6.420072 2.841175 5.066059 15 C 1.766754 4.163497 7.876059 3.049000 4.330039 16 C 5.269028 1.361415 3.602653 3.754176 3.518880 17 C 6.308138 3.628891 3.625481 2.763426 3.698598 18 C 2.552421 6.283486 10.030448 4.440074 5.680253 19 C 6.572126 2.342687 2.354368 4.889060 4.563619 20 C 7.450269 4.123717 2.364236 4.155858 4.703386 21 C 6.043353 3.874078 6.158437 4.221285 1.347065 22 C 1.723631 6.039618 10.204425 5.191955 5.925753 23 C 7.536622 3.601073 1.349444 5.014871 5.043515 24 C 3.997477 7.662448 11.193775 5.232261 6.619061 25 C 7.151522 5.446545 6.722522 4.039864 2.100219 26 C 4.721819 8.754317 12.499808 6.606376 7.756595 27 C 4.999936 8.093607 11.143984 4.946348 6.681259 28 C 6.099659 10.031370 13.609775 7.529000 8.767134 29 C 6.319504 9.458228 12.370165 6.117103 7.827915 30 C 6.793399 10.354695 13.557552 7.324466 8.805036 31 C 8.220496 11.746565 14.821196 8.549733 10.038074 32 H 2.777655 2.351969 6.100933 3.316043 4.138139 33 H 3.331758 3.893858 7.470774 2.615346 2.076882 34 H 3.490451 2.311762 6.361182 3.369011 2.064219 35 H 4.400962 4.972996 6.972210 2.557444 5.232592 36 H 4.787678 3.923116 5.488556 3.132711 5.223592 37 H 3.801578 4.618941 7.108499 3.868939 5.974369 38 H 5.271138 4.628880 6.430714 0.978282 2.450925 39 H 6.525327 4.507730 4.507089 2.344593 3.888072 40 H 6.967000 2.576613 2.618014 5.860560 5.264974 41 H 8.406137 5.207328 2.604986 4.775003 5.495399 42 H 5.955070 3.495784 6.162080 4.894838 2.135391 43 H 2.455545 6.851800 11.163707 6.239080 6.758056 44 H 8.082244 6.451679 7.237915 4.636638 3.141770 45 H 4.449959 8.727444 12.732134 7.104520 8.013615 46 H 4.935492 7.480144 10.227679 4.016467 6.022060 47 H 6.795362 10.885985 14.599696 8.567993 9.675335 48 H 7.142745 9.934866 12.492685 6.265413 8.121857 6 7 8 9 10 6 N 0.000000 7 N 5.085092 0.000000 8 N 6.964176 2.263500 0.000000 9 N 7.637011 10.659492 12.642031 0.000000 10 C 3.248680 3.008507 4.530526 10.422559 0.000000 11 C 2.507098 4.486973 5.983271 10.086541 1.572135 12 C 3.585448 2.447280 3.626260 10.445989 1.555505 13 C 4.699819 3.482701 4.464546 11.878396 1.542834 14 C 3.053032 5.430698 7.081271 10.156789 2.572869 15 C 1.300171 4.912871 6.527439 8.898836 2.578058 16 C 5.547056 4.375428 4.756607 12.974475 2.585594 17 C 5.537720 3.772528 4.786426 12.287826 2.561357 18 C 1.385337 6.004905 7.777036 6.882314 4.475561 19 C 6.882775 5.308511 5.320832 14.279866 3.880123 20 C 6.875978 4.808950 5.343770 13.648683 3.859322 21 C 6.061972 2.209951 1.328189 12.256747 3.627097 22 C 2.321740 6.519981 8.000296 7.790584 4.859544 23 C 7.432390 5.463389 5.571929 14.562604 4.346693 24 C 2.464879 6.700115 8.601789 5.408322 5.582823 25 C 6.395903 1.326944 1.359328 11.679100 4.161695 26 C 3.757732 7.887962 9.678006 4.843048 6.877481 27 C 2.846480 6.484602 8.565136 4.843482 5.640829 28 C 4.896011 8.736471 10.590234 3.518636 7.977451 29 C 4.234275 7.487948 9.579683 3.518540 6.934826 30 C 5.093384 8.563374 10.551012 2.595880 8.009022 31 C 6.490713 9.689269 11.678961 1.164627 9.327661 32 H 3.335803 5.006678 6.148664 10.971396 2.148842 33 H 2.953890 2.744106 4.172655 9.467929 2.168028 34 H 4.078313 3.319046 3.933327 11.137965 2.199512 35 H 2.836963 5.335358 7.223775 9.386154 2.854231 36 H 4.091134 5.574450 7.053443 11.128033 2.789980 37 H 3.280474 6.429622 8.038048 10.197208 3.519379 38 H 3.800781 1.938035 4.071077 9.743243 1.947754 39 H 5.319927 3.611360 5.006959 11.598748 2.726321 40 H 7.609762 6.142183 5.878295 15.112648 4.740919 41 H 7.620888 5.382532 5.926626 14.067274 4.729032 42 H 6.420208 3.239229 2.155235 12.874785 4.031312 43 H 3.364961 7.385750 8.750851 7.757825 5.881075 44 H 7.096528 2.105598 2.154405 11.823302 4.998623 45 H 4.118943 8.311598 9.947259 5.643152 7.171467 46 H 2.469518 5.736628 7.901740 5.659470 4.858770 47 H 5.860664 9.688426 11.465682 3.502637 8.956454 48 H 4.862193 7.611707 9.762202 3.502345 7.256391 11 12 13 14 15 11 C 0.000000 12 C 2.560402 0.000000 13 C 2.544367 2.545841 0.000000 14 C 1.539966 3.929881 3.096398 0.000000 15 C 1.512537 2.928034 3.901168 2.499086 0.000000 16 C 3.177702 3.118567 1.398557 3.845239 4.514575 17 C 3.594035 3.659481 1.400845 3.661057 4.952427 18 C 3.694818 4.478963 5.952621 4.304618 2.232328 19 C 4.461158 4.424002 2.458507 4.868195 5.855195 20 C 4.770794 4.826833 2.448136 4.717354 6.206561 21 C 4.942496 2.547005 3.665803 6.171710 5.469725 22 C 3.933879 4.635200 6.242625 4.769479 2.452265 23 C 5.096420 5.108888 2.803920 5.210791 6.560771 24 C 4.963073 5.592216 7.089514 5.365761 3.598240 25 C 5.683243 3.497184 4.299633 6.627843 6.175863 26 C 6.196139 6.740643 8.390078 6.638119 4.748270 27 C 5.248744 5.831362 7.103912 5.427490 4.139942 28 C 7.391364 7.865237 9.496084 7.721047 5.998765 29 C 6.613913 7.098471 8.376094 6.703596 5.528122 30 C 7.577836 8.028245 9.496852 7.756027 6.331788 31 C 8.954882 9.349522 10.797740 9.066390 7.744768 32 H 1.092797 2.829673 2.646702 2.153525 2.110584 33 H 2.799048 1.091766 3.481525 4.164310 2.584041 34 H 2.787128 1.088892 2.835308 4.263791 3.157965 35 H 2.177476 4.215890 3.567230 1.090851 2.765881 36 H 2.180762 4.268323 2.726923 1.092531 3.454124 37 H 2.170418 4.723422 4.037754 1.093195 2.721501 38 H 3.238223 2.425014 2.755967 3.808491 3.773263 39 H 3.787239 3.895446 2.135638 3.678448 4.986211 40 H 5.168706 5.105926 3.433579 5.640742 6.491002 41 H 5.654675 5.734106 3.432841 5.424864 7.065450 42 H 5.134291 2.884960 3.960336 6.447545 5.659546 43 H 4.967692 5.519355 7.246189 5.805988 3.511811 44 H 6.531631 4.480904 5.103569 7.346374 7.010709 45 H 6.380948 6.925582 8.658462 6.936013 4.877979 46 H 4.600682 5.226600 6.259662 4.679641 3.735625 47 H 8.328738 8.769981 10.479406 8.690906 6.893760 48 H 7.076181 7.520820 8.621786 7.037801 6.157198 16 17 18 19 20 16 C 0.000000 17 C 2.375993 0.000000 18 C 6.681470 6.872431 0.000000 19 C 1.387791 2.791017 8.043594 0.000000 20 C 2.762634 1.394857 8.208486 2.430645 0.000000 21 C 3.817433 4.342368 6.854425 4.583888 5.035043 22 C 6.702945 7.351897 1.374864 8.055163 8.616758 23 C 2.371122 2.391452 8.697868 1.389498 1.388731 24 C 7.956935 7.855208 1.474168 9.312661 9.226625 25 C 4.976114 4.415988 7.266750 5.663987 5.163421 26 C 9.174274 9.218558 2.516817 10.543041 10.585828 27 C 8.158777 7.638814 2.491767 9.467601 9.015559 28 C 10.372276 10.216822 3.789449 11.734708 11.598149 29 C 9.482011 8.810670 3.773757 10.774513 10.178018 30 C 10.517674 10.041167 4.286458 11.847302 11.420246 31 C 11.864942 11.261340 5.717695 13.180825 12.631582 32 H 2.756167 3.871258 4.321958 3.988508 4.840951 33 H 4.149167 4.516480 3.646778 5.485110 5.773688 34 H 2.897124 4.132128 4.826768 4.173882 5.125804 35 H 4.578179 3.872220 4.132355 5.600174 5.023491 36 H 3.382582 3.041681 5.372285 4.169060 3.884875 37 H 4.560574 4.664174 4.310105 5.526888 5.612230 38 H 4.046626 2.928844 4.969771 5.107841 4.252937 39 H 3.357298 1.083006 6.674926 3.873987 2.148598 40 H 2.155388 3.873966 8.688689 1.083011 3.416764 41 H 3.846398 2.168020 8.980323 3.405998 1.083846 42 H 3.735062 4.818314 7.135381 4.425134 5.386471 43 H 7.623296 8.392836 2.219464 8.963741 9.643780 44 H 5.868813 4.978608 7.966033 6.457875 5.637997 45 H 9.298138 9.609034 2.748584 10.667676 10.949243 46 H 7.399033 6.681140 2.682293 8.664353 8.047534 47 H 11.302320 11.246022 4.662935 12.672792 12.625552 48 H 9.818830 8.890804 4.640523 11.058391 10.226849 21 22 23 24 25 21 C 0.000000 22 C 6.939134 0.000000 23 C 5.118241 8.898776 0.000000 24 C 7.828414 2.543697 9.855603 0.000000 25 C 2.098647 7.714360 5.720884 7.934743 0.000000 26 C 8.892157 3.033389 11.161006 1.407447 9.070798 27 C 7.959950 3.786283 9.820329 1.406866 7.706408 28 C 9.917119 4.419344 12.270058 2.432222 9.879144 29 C 9.087457 4.970078 11.058760 2.432869 8.637664 30 C 10.011829 5.231525 12.230768 2.812443 9.687564 31 C 11.230957 6.638941 13.504547 4.243695 10.753856 32 H 4.989619 4.226532 4.861038 5.705695 6.083619 33 H 3.209136 3.870838 6.151377 4.665309 3.882206 34 H 2.656670 4.671459 5.114671 6.081792 4.152573 35 H 6.448956 4.892813 5.758210 4.943894 6.574306 36 H 6.206345 5.793487 4.354662 6.431794 6.654045 37 H 7.051429 4.626422 5.968607 5.382524 7.642174 38 H 3.691860 5.722756 5.156717 5.652684 3.159463 39 H 4.717047 7.344461 3.375952 7.489469 4.343827 40 H 5.096772 8.549071 2.165401 10.021664 6.411855 41 H 5.814877 9.490836 2.147372 9.903662 5.628465 42 H 1.080615 7.014438 5.192664 8.226347 3.157500 43 H 7.685337 1.079902 9.870630 2.950622 8.527671 44 H 3.143450 8.528035 6.327413 8.490734 1.081143 45 H 9.068424 2.735867 11.402607 2.167723 9.474794 46 H 7.341394 4.054522 8.919086 2.150930 6.979924 47 H 10.778759 5.076866 13.258626 3.414114 10.801390 48 H 9.391869 5.911167 11.211696 3.415122 8.711675 26 27 28 29 30 26 C 0.000000 27 C 2.419671 0.000000 28 C 1.387607 2.794720 0.000000 29 C 2.795526 1.388505 2.432569 0.000000 30 C 2.418575 2.417907 1.406860 1.405617 0.000000 31 C 3.726865 3.726996 2.459121 2.458747 1.431253 32 H 6.828428 6.164828 8.100009 7.546901 8.421215 33 H 5.761716 4.957731 6.859901 6.197686 7.054215 34 H 7.123053 6.525612 8.337932 7.832222 8.658179 35 H 6.276825 4.751757 7.225355 5.941673 7.087719 36 H 7.721100 6.419574 8.789320 7.665446 8.771602 37 H 6.533267 5.600191 7.641479 6.856882 7.789109 38 H 6.989685 5.290751 7.841612 6.366412 7.576058 39 H 8.882879 7.093703 9.773893 8.173523 9.464199 40 H 11.192534 10.285747 12.432957 11.619897 12.635976 41 H 11.288096 9.563665 12.228857 10.649593 11.944435 42 H 9.222093 8.520050 10.327810 9.704078 10.553748 43 H 2.923048 4.328434 4.261038 5.330188 5.308414 44 H 9.624416 8.110600 10.319041 8.917208 9.999691 45 H 1.084217 3.409107 2.131894 3.879634 3.393958 46 H 3.398646 1.083103 3.877782 2.146782 3.401738 47 H 2.148015 3.879031 1.084317 3.415305 2.162855 48 H 3.879988 2.149655 3.415396 1.084466 2.161464 31 32 33 34 35 31 C 0.000000 32 H 9.824311 0.000000 33 H 8.371611 3.253512 0.000000 34 H 10.018194 2.628892 1.777521 0.000000 35 H 8.333374 3.064300 4.286694 4.776733 0.000000 36 H 10.056240 2.499049 4.735626 4.554700 1.775288 37 H 9.104033 2.478302 4.862833 4.904145 1.773483 38 H 8.742154 4.049846 2.620154 3.473259 3.512814 39 H 10.615723 4.331621 4.561908 4.595237 3.573157 40 H 13.996179 4.513107 6.158052 4.652789 6.468203 41 H 13.093826 5.819466 6.629264 6.125477 5.584634 42 H 11.819401 4.953842 3.592616 2.557441 6.881756 43 H 6.645169 5.159499 4.718633 5.460302 5.945740 44 H 10.966818 7.016198 4.777724 5.204948 7.172935 45 H 4.589003 6.858656 5.965708 7.147446 6.734166 46 H 4.602667 5.603185 4.470690 6.019025 3.905154 47 H 2.682545 8.975205 7.747238 9.177212 8.240815 48 H 2.681867 8.075848 6.684272 8.349511 6.161482 36 37 38 39 40 36 H 0.000000 37 H 1.771029 0.000000 38 H 4.020098 4.840857 0.000000 39 H 3.198440 4.737489 2.444173 0.000000 40 H 4.968609 6.169860 6.084535 4.956912 0.000000 41 H 4.554561 6.319547 4.801034 2.498226 4.305013 42 H 6.465062 7.227603 4.520667 5.371511 4.721442 43 H 6.824387 5.581068 6.722488 8.407042 9.389399 44 H 7.345327 8.391410 3.686610 4.741999 7.241017 45 H 8.022515 6.735110 7.517766 9.384823 11.228142 46 H 5.600574 5.000811 4.378018 6.078639 9.535802 47 H 9.770015 8.549484 8.872167 10.830163 13.332601 48 H 7.917571 7.276624 6.446214 8.147352 11.962125 41 42 43 44 45 41 H 0.000000 42 H 6.255584 0.000000 43 H 10.536912 7.689802 0.000000 44 H 5.919000 4.173487 9.342527 0.000000 45 H 11.722069 9.276332 2.261109 10.111312 0.000000 46 H 8.548872 7.966036 4.803040 7.359699 4.303170 47 H 13.278089 11.142128 4.707723 11.248096 2.453070 48 H 10.595486 10.098213 6.351351 8.870678 4.964074 46 47 48 46 H 0.000000 47 H 4.962096 0.000000 48 H 2.477668 4.311787 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2697056 0.0621515 0.0589126 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.7646030381 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000263 0.000769 0.000789 Rot= 1.000000 -0.000092 -0.000093 -0.000008 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= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2505 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 901. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2324 1080. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -1795.44399352 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000106414 0.000030386 -0.000158873 2 9 0.000149965 -0.000153523 -0.000009962 3 9 0.000082164 0.000023854 0.000046443 4 8 0.000002188 -0.000303911 0.000042780 5 7 -0.000254942 -0.000430378 0.000099257 6 7 0.000031621 -0.000123936 0.000149098 7 7 -0.000293137 0.000473796 0.000407721 8 7 0.000405205 -0.000288807 -0.000276506 9 7 -0.000218460 -0.000065985 0.000103308 10 6 0.000075198 0.000025745 0.000030501 11 6 -0.000012157 0.000070901 -0.000239446 12 6 0.000056308 0.000096099 0.000014254 13 6 0.000080673 0.000105201 -0.000208882 14 6 -0.000014374 0.000010875 -0.000019848 15 6 0.000135638 -0.000161454 0.000162616 16 6 0.000018404 -0.000035909 0.000057221 17 6 0.000099717 -0.000058963 0.000078129 18 6 -0.000093620 0.000170993 -0.000053183 19 6 -0.000003799 0.000028167 -0.000048930 20 6 -0.000070374 -0.000056941 0.000069824 21 6 0.000286503 0.000096420 0.000196629 22 6 0.000105462 -0.000080704 0.000028440 23 6 -0.000084758 -0.000016423 -0.000108520 24 6 0.000098295 -0.000004355 -0.000042350 25 6 -0.000261139 0.000437383 -0.000389919 26 6 -0.000047753 0.000076792 -0.000176065 27 6 -0.000067379 -0.000050502 0.000066266 28 6 -0.000197069 -0.000002742 -0.000112146 29 6 0.000078148 -0.000064238 0.000241991 30 6 0.000005091 0.000006874 -0.000008798 31 6 0.000355902 0.000112721 -0.000158232 32 1 -0.000104757 -0.000113184 0.000168628 33 1 -0.000050739 0.000034312 -0.000027640 34 1 -0.000057327 -0.000021033 -0.000009853 35 1 -0.000049998 0.000043069 0.000128711 36 1 -0.000099230 0.000025472 -0.000027171 37 1 -0.000008581 -0.000037249 0.000009456 38 1 -0.000016596 0.000165589 -0.000121478 39 1 0.000097999 0.000053826 0.000040698 40 1 0.000001463 0.000003063 -0.000015010 41 1 -0.000007140 0.000001114 0.000026791 42 1 -0.000050809 -0.000053871 0.000041605 43 1 0.000022296 -0.000012841 -0.000031766 44 1 -0.000012159 0.000057549 -0.000026457 45 1 -0.000023094 -0.000027581 0.000076947 46 1 -0.000069545 -0.000020216 0.000028534 47 1 0.000049429 0.000021669 -0.000036752 48 1 0.000037680 0.000012879 -0.000008061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473796 RMS 0.000138355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000520751 RMS 0.000121471 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= -1.85D-05 DEPred=-4.29D-05 R= 4.31D-01 Trust test= 4.31D-01 RLast= 7.22D-02 DXMaxT set to 3.76D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00289 0.00613 0.00716 0.00834 Eigenvalues --- 0.00953 0.01096 0.01154 0.01437 0.01571 Eigenvalues --- 0.01603 0.01645 0.01655 0.01701 0.01735 Eigenvalues --- 0.01900 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02105 0.02114 0.02129 0.02130 0.02137 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02227 0.02238 0.02255 0.02350 0.02426 Eigenvalues --- 0.02472 0.02500 0.02888 0.03725 0.04744 Eigenvalues --- 0.04841 0.05084 0.05484 0.05495 0.05602 Eigenvalues --- 0.05803 0.06647 0.07189 0.09316 0.12813 Eigenvalues --- 0.14541 0.15896 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16012 0.16112 0.16892 Eigenvalues --- 0.17132 0.18432 0.19108 0.21839 0.22249 Eigenvalues --- 0.22364 0.22660 0.23010 0.23409 0.23630 Eigenvalues --- 0.23955 0.24120 0.24602 0.24732 0.24871 Eigenvalues --- 0.24989 0.25000 0.25000 0.25000 0.25036 Eigenvalues --- 0.25495 0.26806 0.27125 0.27894 0.28535 Eigenvalues --- 0.29297 0.31039 0.31796 0.32987 0.34357 Eigenvalues --- 0.34421 0.34522 0.34630 0.34871 0.35057 Eigenvalues --- 0.35218 0.35361 0.35417 0.35438 0.35523 Eigenvalues --- 0.35550 0.35604 0.35640 0.35866 0.35963 Eigenvalues --- 0.36017 0.38798 0.40402 0.41090 0.41745 Eigenvalues --- 0.42072 0.42417 0.43089 0.44250 0.44740 Eigenvalues --- 0.45802 0.46091 0.46453 0.46679 0.46969 Eigenvalues --- 0.47086 0.47533 0.47589 0.48167 0.50709 Eigenvalues --- 0.51214 0.52261 0.53543 0.54289 0.57962 Eigenvalues --- 0.60368 0.64355 1.25135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.49643727D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51975 0.28525 0.14210 0.06543 -0.01252 Iteration 1 RMS(Cart)= 0.01434798 RMS(Int)= 0.00002254 Iteration 2 RMS(Cart)= 0.00006767 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33868 -0.00013 0.00033 -0.00089 -0.00055 3.33813 R2 3.25719 0.00013 0.00000 0.00039 0.00039 3.25758 R3 2.57270 0.00006 0.00003 0.00008 0.00011 2.57281 R4 2.55008 -0.00009 -0.00010 -0.00003 -0.00013 2.54995 R5 2.67599 0.00001 0.00020 -0.00038 -0.00019 2.67580 R6 1.84869 0.00017 0.00001 0.00013 0.00014 1.84883 R7 2.57519 0.00033 0.00054 -0.00053 0.00001 2.57520 R8 2.75573 0.00034 -0.00004 0.00054 0.00050 2.75624 R9 2.54558 -0.00014 -0.00020 0.00017 -0.00002 2.54556 R10 2.45697 -0.00011 0.00002 -0.00023 -0.00021 2.45676 R11 2.61791 -0.00013 0.00046 -0.00107 -0.00060 2.61730 R12 2.50756 0.00002 -0.00017 0.00035 0.00017 2.50773 R13 2.50991 0.00016 0.00046 -0.00070 -0.00024 2.50967 R14 2.56876 -0.00027 0.00026 -0.00084 -0.00057 2.56818 R15 2.20083 -0.00025 0.00009 -0.00033 -0.00024 2.20059 R16 2.97090 0.00011 0.00125 -0.00186 -0.00061 2.97030 R17 2.93948 0.00025 0.00060 -0.00059 0.00001 2.93949 R18 2.91553 -0.00032 0.00029 -0.00145 -0.00116 2.91438 R19 2.91011 -0.00011 0.00023 -0.00073 -0.00050 2.90962 R20 2.85828 0.00010 0.00031 -0.00032 -0.00001 2.85827 R21 2.06509 0.00023 -0.00026 0.00086 0.00060 2.06568 R22 2.06314 -0.00005 -0.00011 0.00011 -0.00001 2.06313 R23 2.05771 0.00002 -0.00019 0.00054 0.00035 2.05806 R24 2.64289 -0.00008 0.00000 -0.00022 -0.00022 2.64267 R25 2.64721 -0.00021 0.00029 -0.00087 -0.00058 2.64663 R26 2.06141 -0.00011 -0.00006 -0.00013 -0.00020 2.06121 R27 2.06458 0.00010 -0.00002 0.00028 0.00026 2.06484 R28 2.06584 0.00003 -0.00008 0.00022 0.00014 2.06598 R29 2.62255 0.00002 -0.00013 0.00024 0.00011 2.62266 R30 2.63590 0.00007 -0.00011 0.00030 0.00019 2.63609 R31 2.04658 0.00005 -0.00003 0.00016 0.00012 2.04671 R32 2.59812 0.00001 -0.00021 0.00039 0.00018 2.59830 R33 2.78577 0.00000 0.00016 -0.00028 -0.00012 2.78565 R34 2.62577 0.00002 0.00016 -0.00023 -0.00007 2.62570 R35 2.04659 -0.00001 0.00005 -0.00013 -0.00007 2.04652 R36 2.62432 -0.00004 0.00013 -0.00026 -0.00013 2.62419 R37 2.04817 -0.00002 0.00009 -0.00021 -0.00012 2.04805 R38 2.04207 0.00007 0.00001 0.00014 0.00015 2.04221 R39 2.04072 -0.00001 0.00009 -0.00018 -0.00009 2.04063 R40 2.65969 -0.00013 0.00013 -0.00049 -0.00036 2.65933 R41 2.65859 -0.00016 0.00056 -0.00130 -0.00073 2.65786 R42 2.04306 0.00006 0.00013 -0.00009 0.00004 2.04310 R43 2.62220 0.00000 -0.00018 0.00032 0.00015 2.62234 R44 2.04887 0.00008 -0.00005 0.00029 0.00024 2.04911 R45 2.62389 0.00009 -0.00027 0.00063 0.00036 2.62425 R46 2.04677 0.00004 -0.00019 0.00043 0.00025 2.04701 R47 2.65858 -0.00012 0.00035 -0.00085 -0.00050 2.65808 R48 2.04906 0.00002 0.00002 0.00002 0.00004 2.04910 R49 2.65623 -0.00010 0.00017 -0.00049 -0.00032 2.65591 R50 2.04934 0.00001 0.00008 -0.00011 -0.00003 2.04931 R51 2.70468 0.00015 -0.00029 0.00084 0.00055 2.70523 A1 1.55787 0.00001 0.00032 -0.00049 -0.00017 1.55770 A2 1.87558 0.00019 0.00067 -0.00054 0.00013 1.87571 A3 2.09973 0.00052 0.00024 0.00069 0.00093 2.10066 A4 1.90730 -0.00037 -0.00017 -0.00062 -0.00079 1.90651 A5 2.27583 -0.00014 -0.00006 0.00000 -0.00006 2.27577 A6 1.96203 0.00012 0.00025 -0.00009 0.00015 1.96218 A7 1.79189 0.00048 0.00132 -0.00086 0.00046 1.79235 A8 1.79206 0.00040 0.00170 -0.00176 -0.00006 1.79200 A9 1.87053 0.00004 0.00094 -0.00124 -0.00031 1.87022 A10 1.90357 -0.00000 0.00048 0.00021 0.00069 1.90426 A11 1.93043 0.00002 -0.00064 0.00061 -0.00003 1.93040 A12 1.91805 0.00023 0.00010 0.00133 0.00143 1.91948 A13 1.91169 -0.00034 -0.00067 -0.00096 -0.00163 1.91006 A14 1.92869 0.00006 -0.00017 0.00003 -0.00014 1.92855 A15 1.94647 -0.00024 0.00028 -0.00166 -0.00138 1.94509 A16 1.97880 0.00026 0.00099 -0.00039 0.00060 1.97940 A17 1.85144 0.00001 -0.00050 0.00104 0.00054 1.85198 A18 1.91823 0.00002 0.00033 -0.00036 -0.00002 1.91821 A19 1.89494 0.00003 -0.00078 0.00076 -0.00003 1.89491 A20 1.86942 -0.00007 -0.00047 0.00084 0.00036 1.86979 A21 1.95368 0.00052 0.00043 0.00078 0.00121 1.95489 A22 1.88858 -0.00010 -0.00039 0.00071 0.00031 1.88889 A23 1.87417 -0.00025 -0.00002 -0.00074 -0.00076 1.87341 A24 1.89712 -0.00012 0.00030 -0.00069 -0.00039 1.89673 A25 1.94320 -0.00015 -0.00015 -0.00048 -0.00064 1.94256 A26 1.90591 0.00009 -0.00019 0.00047 0.00028 1.90619 A27 2.14637 -0.00015 0.00018 -0.00100 -0.00082 2.14556 A28 2.10958 0.00001 -0.00010 0.00041 0.00031 2.10989 A29 2.02723 0.00014 -0.00009 0.00058 0.00049 2.02773 A30 1.92965 -0.00014 0.00025 -0.00124 -0.00099 1.92866 A31 1.93246 -0.00004 -0.00002 -0.00020 -0.00022 1.93224 A32 1.91752 0.00004 -0.00011 0.00050 0.00040 1.91791 A33 1.89888 0.00007 0.00000 0.00014 0.00015 1.89903 A34 1.89520 0.00006 0.00004 0.00028 0.00032 1.89552 A35 1.88923 0.00002 -0.00018 0.00055 0.00037 1.88960 A36 1.97884 -0.00003 -0.00046 0.00067 0.00021 1.97905 A37 2.10599 0.00012 0.00009 0.00026 0.00036 2.10635 A38 2.19770 -0.00009 0.00032 -0.00083 -0.00052 2.19718 A39 2.08153 -0.00010 0.00006 -0.00052 -0.00046 2.08108 A40 2.04004 0.00016 -0.00015 0.00088 0.00073 2.04077 A41 2.16162 -0.00007 0.00009 -0.00037 -0.00028 2.16134 A42 2.13368 -0.00006 0.00006 -0.00038 -0.00032 2.13335 A43 2.05993 -0.00007 -0.00003 -0.00030 -0.00033 2.05960 A44 2.08955 0.00013 -0.00003 0.00068 0.00065 2.09020 A45 1.99880 -0.00003 0.00001 -0.00013 -0.00012 1.99868 A46 2.07782 -0.00008 0.00064 -0.00144 -0.00080 2.07702 A47 2.20656 0.00011 -0.00065 0.00157 0.00092 2.20748 A48 2.04631 -0.00000 -0.00002 0.00005 0.00003 2.04633 A49 2.11131 0.00001 0.00001 0.00004 0.00005 2.11136 A50 2.12557 -0.00001 0.00002 -0.00009 -0.00008 2.12549 A51 2.06711 0.00001 -0.00006 0.00020 0.00014 2.06725 A52 2.12062 0.00001 0.00006 -0.00004 0.00001 2.12063 A53 2.09545 -0.00002 0.00000 -0.00016 -0.00015 2.09529 A54 1.92933 -0.00001 -0.00095 0.00155 0.00059 1.92992 A55 2.14347 -0.00000 0.00010 -0.00013 -0.00003 2.14344 A56 2.21035 0.00001 0.00085 -0.00139 -0.00054 2.20981 A57 1.92721 -0.00007 -0.00012 0.00005 -0.00007 1.92714 A58 2.10412 0.00007 0.00017 -0.00005 0.00012 2.10424 A59 2.25184 0.00000 -0.00006 0.00000 -0.00005 2.25179 A60 2.06881 -0.00002 0.00006 -0.00017 -0.00012 2.06869 A61 2.08396 0.00004 -0.00008 0.00026 0.00018 2.08414 A62 2.13042 -0.00001 0.00002 -0.00009 -0.00007 2.13035 A63 2.12400 0.00010 -0.00075 0.00169 0.00094 2.12495 A64 2.08953 -0.00007 0.00052 -0.00120 -0.00068 2.08885 A65 2.06965 -0.00003 0.00023 -0.00049 -0.00026 2.06939 A66 2.00416 -0.00050 -0.00190 0.00169 -0.00021 2.00395 A67 2.12251 0.00027 0.00080 -0.00048 0.00032 2.12282 A68 2.15652 0.00023 0.00109 -0.00121 -0.00012 2.15639 A69 2.11114 0.00002 -0.00014 0.00030 0.00016 2.11130 A70 2.10069 -0.00003 0.00011 -0.00036 -0.00025 2.10044 A71 2.07134 0.00001 0.00003 0.00005 0.00008 2.07142 A72 2.11168 -0.00004 0.00001 -0.00017 -0.00016 2.11152 A73 2.07568 -0.00005 0.00028 -0.00082 -0.00054 2.07514 A74 2.09582 0.00009 -0.00029 0.00099 0.00070 2.09652 A75 2.09222 0.00008 -0.00023 0.00069 0.00046 2.09268 A76 2.09753 0.00002 -0.00021 0.00057 0.00037 2.09790 A77 2.09343 -0.00010 0.00044 -0.00127 -0.00083 2.09260 A78 2.09169 0.00011 -0.00039 0.00113 0.00074 2.09243 A79 2.09870 -0.00002 0.00000 0.00000 0.00000 2.09871 A80 2.09279 -0.00009 0.00039 -0.00113 -0.00074 2.09205 A81 2.08998 -0.00015 0.00053 -0.00147 -0.00094 2.08904 A82 2.09611 0.00006 -0.00024 0.00062 0.00038 2.09649 A83 2.09710 0.00009 -0.00029 0.00085 0.00056 2.09766 A84 3.14163 -0.00001 -0.00003 0.00003 -0.00000 3.14163 A85 3.14127 -0.00001 -0.00001 -0.00065 -0.00066 3.14060 D1 0.00670 0.00000 -0.00001 -0.00028 -0.00029 0.00641 D2 3.11165 -0.00000 -0.00129 0.00243 0.00115 3.11280 D3 -0.00448 0.00003 0.00051 0.00037 0.00088 -0.00360 D4 3.13211 0.00001 0.00026 0.00000 0.00026 3.13237 D5 -2.79167 -0.00025 -0.00104 -0.00230 -0.00334 -2.79501 D6 -0.71601 0.00004 -0.00012 -0.00130 -0.00142 -0.71744 D7 1.40858 0.00012 -0.00043 -0.00073 -0.00116 1.40742 D8 3.11780 -0.00005 -0.00039 -0.00059 -0.00098 3.11682 D9 0.00047 -0.00012 -0.00097 -0.00327 -0.00424 -0.00378 D10 -0.99388 -0.00006 -0.00324 0.00450 0.00126 -0.99263 D11 1.09623 0.00004 -0.00287 0.00458 0.00171 1.09794 D12 -3.13169 -0.00003 -0.00331 0.00511 0.00180 -3.12988 D13 2.11764 0.00003 -0.00252 0.00781 0.00530 2.12294 D14 -2.07543 0.00013 -0.00214 0.00790 0.00575 -2.06968 D15 -0.02016 0.00005 -0.00258 0.00843 0.00584 -0.01432 D16 -0.00537 0.00011 0.00085 0.00318 0.00403 -0.00134 D17 -3.13764 0.00003 0.00090 -0.00005 0.00086 -3.13679 D18 -3.11947 0.00002 0.00019 0.00013 0.00032 -3.11915 D19 0.03145 -0.00006 0.00024 -0.00310 -0.00286 0.02859 D20 -0.00694 -0.00003 -0.00049 0.00011 -0.00039 -0.00732 D21 -3.10961 -0.00003 0.00087 -0.00281 -0.00194 -3.11155 D22 0.00344 0.00005 0.00092 0.00019 0.00111 0.00454 D23 -3.13368 0.00002 0.00037 -0.00017 0.00020 -3.13348 D24 0.00461 0.00009 0.00081 0.00242 0.00323 0.00785 D25 -3.14054 0.00003 0.00041 0.00036 0.00076 -3.13978 D26 0.00760 -0.00004 -0.00033 -0.00158 -0.00191 0.00570 D27 3.13943 0.00004 -0.00038 0.00181 0.00143 3.14086 D28 -0.00773 -0.00003 -0.00032 -0.00060 -0.00093 -0.00866 D29 3.13751 0.00003 0.00009 0.00151 0.00160 3.13910 D30 -0.92277 0.00002 -0.00665 -0.00228 -0.00893 -0.93171 D31 1.25359 0.00005 -0.00521 -0.00439 -0.00960 1.24399 D32 -2.98286 0.00011 -0.00556 -0.00292 -0.00848 -2.99134 D33 -2.98906 -0.00013 -0.00782 -0.00255 -0.01037 -2.99943 D34 -0.81269 -0.00010 -0.00638 -0.00465 -0.01104 -0.82373 D35 1.23404 -0.00004 -0.00673 -0.00319 -0.00992 1.22412 D36 1.17217 -0.00013 -0.00724 -0.00282 -0.01006 1.16211 D37 -2.93465 -0.00010 -0.00580 -0.00493 -0.01073 -2.94537 D38 -0.88791 -0.00004 -0.00615 -0.00346 -0.00961 -0.89753 D39 1.14322 0.00009 0.00315 0.00188 0.00503 1.14826 D40 -0.94187 -0.00003 0.00318 0.00098 0.00415 -0.93772 D41 -3.04199 0.00002 0.00331 0.00114 0.00445 -3.03753 D42 -3.09418 0.00027 0.00463 0.00127 0.00590 -3.08829 D43 1.10391 0.00015 0.00465 0.00036 0.00502 1.10893 D44 -0.99621 0.00020 0.00479 0.00053 0.00532 -0.99089 D45 -0.98242 0.00003 0.00375 0.00096 0.00471 -0.97772 D46 -3.06752 -0.00009 0.00377 0.00005 0.00383 -3.06369 D47 1.11555 -0.00003 0.00391 0.00022 0.00412 1.11968 D48 -3.09459 -0.00023 -0.00743 -0.00211 -0.00954 -3.10414 D49 0.05027 -0.00016 -0.00791 0.00093 -0.00698 0.04329 D50 1.13067 -0.00008 -0.00779 -0.00036 -0.00815 1.12252 D51 -2.00764 -0.00001 -0.00827 0.00268 -0.00559 -2.01323 D52 -0.98486 -0.00018 -0.00737 -0.00142 -0.00878 -0.99365 D53 2.16000 -0.00011 -0.00785 0.00163 -0.00622 2.15378 D54 1.12620 0.00009 0.00262 -0.00119 0.00143 1.12763 D55 -0.97961 0.00012 0.00246 -0.00042 0.00204 -0.97757 D56 -3.06548 0.00010 0.00276 -0.00129 0.00147 -3.06401 D57 -1.08367 -0.00008 0.00086 0.00083 0.00169 -1.08197 D58 3.09370 -0.00005 0.00070 0.00160 0.00231 3.09601 D59 1.00784 -0.00007 0.00100 0.00073 0.00173 1.00956 D60 -3.12321 -0.00002 0.00169 -0.00041 0.00128 -3.12193 D61 1.05416 0.00001 0.00153 0.00036 0.00189 1.05606 D62 -1.03170 -0.00001 0.00183 -0.00052 0.00132 -1.03039 D63 1.96224 0.00008 0.00130 -0.00099 0.00030 1.96254 D64 -1.22089 0.00008 -0.00017 0.00212 0.00195 -1.21893 D65 -2.12940 -0.00003 0.00268 -0.00377 -0.00109 -2.13049 D66 0.97066 -0.00003 0.00121 -0.00065 0.00056 0.97122 D67 -0.07396 -0.00003 0.00165 -0.00258 -0.00092 -0.07488 D68 3.02610 -0.00003 0.00019 0.00054 0.00072 3.02682 D69 -0.00092 -0.00007 -0.00043 0.00050 0.00006 -0.00085 D70 3.14092 0.00002 -0.00019 0.00118 0.00099 -3.14127 D71 3.13755 -0.00014 0.00002 -0.00241 -0.00239 3.13516 D72 -0.00380 -0.00004 0.00027 -0.00173 -0.00146 -0.00526 D73 -3.14110 -0.00002 0.00013 -0.00116 -0.00103 3.14106 D74 0.00804 -0.00005 -0.00045 -0.00060 -0.00105 0.00699 D75 0.00355 0.00004 -0.00032 0.00169 0.00137 0.00492 D76 -3.13049 0.00001 -0.00090 0.00225 0.00135 -3.12915 D77 -3.13995 0.00011 0.00021 0.00126 0.00147 -3.13848 D78 0.00219 0.00008 0.00023 0.00080 0.00103 0.00321 D79 0.00140 0.00001 -0.00003 0.00060 0.00057 0.00197 D80 -3.13965 -0.00001 -0.00001 0.00013 0.00012 -3.13953 D81 -0.00099 -0.00002 0.00013 -0.00055 -0.00043 -0.00142 D82 -3.14093 -0.00002 -0.00008 -0.00041 -0.00049 -3.14142 D83 3.13293 0.00002 0.00072 -0.00112 -0.00040 3.13252 D84 -0.00702 0.00001 0.00052 -0.00098 -0.00046 -0.00748 D85 0.00171 -0.00005 -0.00091 -0.00040 -0.00130 0.00041 D86 -3.13433 -0.00003 -0.00063 0.00001 -0.00062 -3.13496 D87 3.13844 -0.00001 -0.00030 -0.00002 -0.00032 3.13812 D88 0.00240 0.00000 -0.00002 0.00039 0.00036 0.00276 D89 -3.05177 -0.00001 0.00102 -0.00289 -0.00187 -3.05364 D90 0.09009 -0.00001 0.00120 -0.00296 -0.00177 0.08832 D91 0.09488 -0.00005 0.00039 -0.00328 -0.00290 0.09199 D92 -3.04645 -0.00004 0.00057 -0.00336 -0.00279 -3.04924 D93 -3.14158 0.00000 0.00021 -0.00019 0.00002 -3.14156 D94 0.00145 0.00002 -0.00018 0.00067 0.00049 0.00194 D95 -0.00054 0.00003 0.00019 0.00028 0.00047 -0.00006 D96 -3.14069 0.00004 -0.00020 0.00114 0.00094 -3.13975 D97 3.14140 -0.00000 -0.00026 0.00018 -0.00008 3.14132 D98 -0.00164 -0.00002 0.00014 -0.00069 -0.00055 -0.00219 D99 -0.00182 0.00000 -0.00006 0.00003 -0.00002 -0.00184 D100 3.13833 -0.00001 0.00034 -0.00083 -0.00049 3.13783 D101 -3.13701 0.00000 0.00012 -0.00007 0.00004 -3.13696 D102 0.01108 -0.00000 0.00001 0.00004 0.00004 0.01112 D103 0.00433 -0.00000 -0.00006 0.00000 -0.00006 0.00427 D104 -3.13077 -0.00001 -0.00017 0.00012 -0.00006 -3.13083 D105 3.13807 -0.00000 -0.00009 -0.00001 -0.00010 3.13797 D106 -0.00149 -0.00000 -0.00002 -0.00012 -0.00014 -0.00163 D107 -0.00327 0.00000 0.00009 -0.00009 0.00000 -0.00327 D108 3.14036 0.00000 0.00016 -0.00020 -0.00004 3.14032 D109 -0.00249 0.00000 -0.00000 0.00007 0.00007 -0.00242 D110 -3.14075 -0.00000 -0.00007 0.00009 0.00002 -3.14073 D111 3.13272 0.00000 0.00011 -0.00004 0.00007 3.13278 D112 -0.00554 0.00000 0.00004 -0.00002 0.00002 -0.00552 D113 0.00040 -0.00000 -0.00005 0.00009 0.00004 0.00044 D114 -3.13995 0.00000 0.00007 -0.00013 -0.00006 -3.14001 D115 3.13993 -0.00000 -0.00012 0.00020 0.00008 3.14001 D116 -0.00042 -0.00000 0.00001 -0.00002 -0.00001 -0.00043 D117 -0.00047 0.00000 0.00004 -0.00007 -0.00003 -0.00050 D118 -3.14088 -0.00000 -0.00013 0.00014 0.00001 -3.14088 D119 3.13780 0.00000 0.00011 -0.00008 0.00003 3.13782 D120 -0.00262 0.00000 -0.00006 0.00012 0.00006 -0.00256 D121 0.00151 -0.00000 -0.00001 -0.00002 -0.00003 0.00148 D122 -3.14126 0.00000 0.00016 -0.00022 -0.00006 -3.14132 D123 -3.14133 -0.00000 -0.00014 0.00021 0.00007 -3.14126 D124 -0.00091 0.00000 0.00003 0.00000 0.00003 -0.00088 Item Value Threshold Converged? Maximum Force 0.000521 0.000002 NO RMS Force 0.000121 0.000001 NO Maximum Displacement 0.055792 0.000006 NO RMS Displacement 0.014348 0.000004 NO Predicted change in Energy=-1.245030D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.766430 -1.770780 2.582119 2 9 0 -3.581767 -1.133659 1.744351 3 9 0 -7.042895 -1.133323 -1.431225 4 8 0 -0.876700 0.269336 -1.274056 5 7 0 -2.121993 2.067589 0.708968 6 7 0 1.550859 -1.021714 0.245972 7 7 0 -1.791280 2.772700 -0.409292 8 7 0 -3.456017 3.815769 0.714362 9 7 0 8.660793 1.004173 -1.665484 10 6 0 -1.571959 -0.217732 -0.140758 11 6 0 -0.893945 -1.574595 0.271332 12 6 0 -1.444208 0.813348 1.016897 13 6 0 -3.055478 -0.467574 -0.480163 14 6 0 -0.821204 -2.551207 -0.916786 15 6 0 0.480057 -1.399635 0.878996 16 6 0 -3.987518 -0.909103 0.464293 17 6 0 -3.540044 -0.264705 -1.778446 18 6 0 2.666474 -0.991301 1.066186 19 6 0 -5.326045 -1.140199 0.179558 20 6 0 -4.875765 -0.482535 -2.116543 21 6 0 -3.113704 2.706437 1.359304 22 6 0 2.428319 -1.366252 2.367419 23 6 0 -5.746506 -0.916774 -1.125774 24 6 0 3.960309 -0.571921 0.497771 25 6 0 -2.623635 3.805058 -0.359870 26 6 0 5.149348 -0.619133 1.248993 27 6 0 4.021086 -0.110023 -0.829307 28 6 0 6.357782 -0.215153 0.699306 29 6 0 5.224749 0.295778 -1.390551 30 6 0 6.404579 0.246960 -0.628387 31 6 0 7.648824 0.664031 -1.200422 32 1 0 -1.533784 -2.011513 1.042436 33 1 0 -0.386037 1.027849 1.178791 34 1 0 -1.877109 0.428392 1.939121 35 1 0 -0.172616 -2.154047 -1.698658 36 1 0 -1.815043 -2.723063 -1.337107 37 1 0 -0.418895 -3.511906 -0.584452 38 1 0 -1.062476 1.227397 -1.343247 39 1 0 -2.840665 0.065978 -2.536444 40 1 0 -6.008690 -1.480484 0.948345 41 1 0 -5.238079 -0.321908 -3.125261 42 1 0 -3.541995 2.338349 2.280702 43 1 0 3.118465 -1.421762 3.196094 44 1 0 -2.621319 4.572214 -1.121699 45 1 0 5.137374 -0.979721 2.271554 46 1 0 3.109213 -0.072594 -1.412814 47 1 0 7.266636 -0.257511 1.289203 48 1 0 5.257670 0.651281 -2.414545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.473767 0.000000 3 F 8.803342 4.697200 0.000000 4 O 4.661762 4.289120 6.325671 0.000000 5 N 5.156041 3.667553 6.248323 2.952432 0.000000 6 N 2.575657 5.348039 8.756600 3.141709 4.821618 7 N 6.011125 4.806626 6.624260 2.801982 1.362739 8 N 7.247559 5.057028 6.477867 4.814963 2.199041 9 N 9.384213 12.887108 15.850223 9.573765 11.092220 10 C 3.910765 2.903770 5.695151 1.415975 2.499453 11 C 2.852205 3.096545 6.395545 2.405951 3.868480 12 C 3.743602 2.981473 6.413121 2.422081 1.458538 13 C 5.067830 2.380988 4.152978 2.433183 2.951691 14 C 3.920712 4.088007 6.401912 2.843621 5.066400 15 C 1.766461 4.161489 7.874189 3.043335 4.338343 16 C 5.275196 1.361473 3.602581 3.753366 3.521469 17 C 6.310983 3.628625 3.625606 2.762791 3.692925 18 C 2.552608 6.286548 10.026419 4.429449 5.693315 19 C 6.579375 2.343315 2.354197 4.888399 4.564661 20 C 7.454620 4.123699 2.364242 4.155432 4.697862 21 C 6.049478 3.887631 6.161928 4.228266 1.347053 22 C 1.723837 6.046771 10.207245 5.182531 5.936924 23 C 7.542952 3.601493 1.349377 5.014364 5.040812 24 C 3.997828 7.665012 11.185110 5.219553 6.633703 25 C 7.158059 5.453135 6.713067 4.048315 2.100680 26 C 4.723715 8.760279 12.493948 6.593057 7.770618 27 C 4.998872 8.091657 11.127494 4.932547 6.696694 28 C 6.101490 10.036454 13.600013 7.514428 8.781663 29 C 6.318969 9.456511 12.350670 6.102618 7.843591 30 C 6.794656 10.356790 13.541945 7.309885 8.820751 31 C 8.222121 11.748597 14.803052 8.534973 10.054085 32 H 2.778410 2.336139 6.102500 3.316650 4.134763 33 H 3.336140 3.899316 7.469713 2.613915 2.077339 34 H 3.498300 2.320300 6.362666 3.369068 2.064028 35 H 4.399290 4.951547 6.950837 2.559064 5.236311 36 H 4.788651 3.891388 5.465031 3.136704 5.218332 37 H 3.803115 4.591638 7.088868 3.870778 5.975303 38 H 5.267110 4.631918 6.430097 0.978356 2.457659 39 H 6.525680 4.507057 4.507612 2.343531 3.880159 40 H 6.975367 2.577570 2.617719 5.859885 5.268067 41 H 8.409967 5.207248 2.604901 4.774742 5.488261 42 H 5.961402 3.513416 6.171483 4.901114 2.135431 43 H 2.455778 6.861753 11.169087 6.229236 6.769325 44 H 8.088800 6.457065 7.224908 4.645608 3.142262 45 H 4.452794 8.736421 12.731579 7.092289 8.026592 46 H 4.932743 7.474139 10.207388 4.002958 6.037206 47 H 6.798109 10.893237 14.592136 8.553466 9.689640 48 H 7.141727 9.930662 12.468184 6.251167 8.137671 6 7 8 9 10 6 N 0.000000 7 N 5.098709 0.000000 8 N 6.977782 2.263171 0.000000 9 N 7.636036 10.674808 12.664352 0.000000 10 C 3.247760 3.010464 4.533215 10.417632 0.000000 11 C 2.506669 4.490816 5.984690 10.084360 1.571813 12 C 3.596137 2.448169 3.626767 10.456702 1.555510 13 C 4.696029 3.478879 4.464791 11.867689 1.542221 14 C 3.052546 5.435308 7.081050 10.154286 2.571178 15 C 1.300062 4.922097 6.536071 8.898152 2.578287 16 C 5.543822 4.375189 4.761244 12.968282 2.584376 17 C 5.530699 3.762790 4.782408 12.267161 2.560778 18 C 1.385017 6.017999 7.792086 6.883008 4.474309 19 C 6.878245 5.305854 5.323969 14.270043 3.879008 20 C 6.868310 4.798469 5.339020 13.625423 3.858624 21 C 6.074270 2.209327 1.328061 12.275415 3.630141 22 C 2.321460 6.530395 8.013198 7.792750 4.859247 23 C 7.425916 5.456131 5.570404 14.544812 4.345774 24 C 2.463973 6.714911 8.619781 5.409094 5.580247 25 C 6.410240 1.327036 1.359024 11.699911 4.163758 26 C 3.757292 7.901060 9.695695 4.843505 6.875210 27 C 2.844192 6.501546 8.584977 4.844327 5.636298 28 C 4.895157 8.750055 10.609393 3.518927 7.974116 29 C 4.232193 7.504843 9.600869 3.519064 6.929713 30 C 5.092410 8.579013 10.572167 2.596043 8.004929 31 C 6.489913 9.705047 11.701168 1.164500 9.323264 32 H 3.336028 5.006247 6.144903 10.970716 2.149199 33 H 2.970257 2.746128 4.172885 9.483438 2.167740 34 H 4.089074 3.319366 3.932850 11.152223 2.199202 35 H 2.834455 5.343723 7.227870 9.381075 2.852110 36 H 4.090235 5.573581 7.046818 11.123994 2.786938 37 H 3.281858 6.435090 8.037776 10.198251 3.518238 38 H 3.796529 1.947149 4.081968 9.731167 1.947807 39 H 5.311346 3.598934 5.000733 11.572481 2.725696 40 H 7.605957 6.141603 5.883977 15.106268 4.739753 41 H 7.612137 5.369685 5.919361 14.038094 4.728483 42 H 6.431743 3.238786 2.154898 12.894202 4.034608 43 H 3.364616 7.395803 8.764390 7.761282 5.880845 44 H 7.111232 2.105882 2.154077 11.845365 5.000699 45 H 4.119203 8.323090 9.963329 5.643632 7.170427 46 H 2.465941 5.754787 7.921268 5.660681 4.853099 47 H 5.860242 9.701180 11.484656 3.502242 8.953610 48 H 4.859805 7.629492 9.784292 3.502410 7.250457 11 12 13 14 15 11 C 0.000000 12 C 2.561431 0.000000 13 C 2.542138 2.545219 0.000000 14 C 1.539703 3.930330 3.086122 0.000000 15 C 1.512531 2.935832 3.900777 2.498846 0.000000 16 C 3.170221 3.120999 1.398442 3.824844 4.513516 17 C 3.594334 3.656319 1.400536 3.655495 4.950887 18 C 3.694403 4.489643 5.950313 4.304577 2.232083 19 C 4.454282 4.425623 2.458277 4.846287 5.853831 20 C 4.769636 4.824245 2.447735 4.707259 6.204769 21 C 4.943505 2.547203 3.668975 6.170815 5.477740 22 C 3.933755 4.644462 6.244067 4.769645 2.451987 23 C 5.092345 5.108241 2.803609 5.193616 6.559142 24 C 4.961896 5.603326 7.084385 5.364830 3.597582 25 C 5.686028 3.498123 4.296086 6.630311 6.185187 26 C 6.195977 6.751359 8.386425 6.638599 4.748511 27 C 5.245370 5.842133 7.094188 5.423541 4.137667 28 C 7.390453 7.875896 9.490224 7.720540 5.998578 29 C 6.610489 7.109055 8.365027 6.699501 5.526063 30 C 7.576016 8.039354 9.488162 7.754022 6.331149 31 C 8.953012 9.360664 10.788021 9.064192 7.744283 32 H 1.093112 2.826397 2.649076 2.153507 2.111082 33 H 2.802529 1.091763 3.480566 4.170186 2.594740 34 H 2.785693 1.089079 2.836237 4.260182 3.165720 35 H 2.176452 4.218604 3.555252 1.090746 2.763951 36 H 2.180476 4.264394 2.712980 1.092667 3.453992 37 H 2.170533 4.724765 4.028697 1.093271 2.722404 38 H 3.238275 2.426403 2.754977 3.810239 3.770818 39 H 3.790093 3.890358 2.135209 3.681191 4.984020 40 H 5.160214 5.108900 3.433377 5.615618 6.489621 41 H 5.654871 5.730597 3.432421 5.418111 7.063474 42 H 5.134283 2.885055 3.966394 6.444718 5.666940 43 H 4.967597 5.528345 7.248649 5.806239 3.511499 44 H 6.535106 4.481992 5.098974 7.350206 7.020278 45 H 6.382129 6.935883 8.657775 6.938280 4.879154 46 H 4.595393 5.236604 6.247341 4.673087 3.731741 47 H 8.328617 8.780642 10.474771 8.691408 6.894227 48 H 7.071834 7.531017 8.608258 7.032205 6.154612 16 17 18 19 20 16 C 0.000000 17 C 2.375996 0.000000 18 C 6.681665 6.865912 0.000000 19 C 1.387852 2.791069 8.042925 0.000000 20 C 2.762545 1.394958 8.202072 2.430505 0.000000 21 C 3.825797 4.342226 6.868016 4.591608 5.035466 22 C 6.707745 7.350031 1.374959 8.060272 8.616061 23 C 2.371162 2.391578 8.694163 1.389460 1.388660 24 C 7.955046 7.844160 1.474104 9.309165 9.215141 25 C 4.976217 4.406261 7.281755 5.661234 5.151839 26 C 9.175084 9.208504 2.517258 10.542725 10.575839 27 C 8.151666 7.622039 2.490887 9.457691 8.997205 28 C 10.371212 10.203366 3.789823 11.731908 11.584174 29 C 9.474072 8.791257 3.773181 10.763202 10.156437 30 C 10.513140 10.023970 4.286992 11.839954 11.401444 31 C 11.859616 11.242217 5.718518 13.172198 12.610282 32 H 2.751430 3.877343 4.322450 3.985597 4.846211 33 H 4.151260 4.512617 3.661621 5.486582 5.770455 34 H 2.901350 4.131106 4.839597 4.177523 5.125440 35 H 4.558697 3.862066 4.129985 5.577940 5.008811 36 H 3.354868 3.035446 5.372040 4.139186 3.872403 37 H 4.539771 4.659561 4.312489 5.503528 5.602507 38 H 4.048172 2.924741 4.963170 5.109057 4.250062 39 H 3.357152 1.083071 6.665236 3.874099 2.149142 40 H 2.155439 3.873979 8.689744 1.082973 3.416571 41 H 3.846245 2.168065 8.972084 3.405755 1.083782 42 H 3.747502 4.822093 7.148896 4.438236 5.391854 43 H 7.630239 8.391696 2.219481 8.971538 9.644374 44 H 5.867427 4.967007 7.981246 6.452943 5.623409 45 H 9.302410 9.602673 2.749252 10.671707 10.943744 46 H 7.388292 6.662073 2.680575 8.650375 8.026403 47 H 11.303142 11.233648 4.663654 12.672255 12.612994 48 H 9.807956 8.868113 4.639813 11.043268 10.201021 21 22 23 24 25 21 C 0.000000 22 C 6.951051 0.000000 23 C 5.122003 8.901246 0.000000 24 C 7.844203 2.544314 9.847693 0.000000 25 C 2.098260 7.726759 5.712672 7.952473 0.000000 26 C 8.907840 3.035303 11.155615 1.407259 9.087419 27 C 7.976696 3.786037 9.805334 1.406478 7.726614 28 C 9.933797 4.421347 12.261198 2.432238 9.896960 29 C 9.105096 4.970382 11.041232 2.432585 8.658781 30 C 10.029838 5.233350 12.216813 2.813051 9.707771 31 C 11.249694 6.641175 13.488490 4.244595 10.774786 32 H 4.985539 4.227317 4.862778 5.705624 6.081673 33 H 3.207867 3.881386 6.150383 4.681215 3.884227 34 H 2.656095 4.684111 5.116178 6.095372 4.152654 35 H 6.451778 4.890651 5.738230 4.940495 6.581094 36 H 6.199727 5.794011 4.331713 6.430309 6.650202 37 H 7.050388 4.628606 5.950729 5.384435 7.645213 38 H 3.701199 5.716791 5.156054 5.644046 3.169951 39 H 4.714173 7.339029 3.376344 7.474398 4.331894 40 H 5.106872 8.556281 2.165290 10.020451 6.411472 41 H 5.813362 9.488617 2.147163 9.889349 5.613783 42 H 1.080693 7.026823 5.201901 8.242153 3.157094 43 H 7.697775 1.079854 9.875285 2.951589 8.540272 44 H 3.143078 8.540384 6.316312 8.508974 1.081165 45 H 9.082964 2.738169 11.401957 2.167507 9.489561 46 H 7.357468 4.053064 8.900493 2.150356 7.000745 47 H 10.795431 5.079484 13.251739 3.414237 10.818566 48 H 9.409861 5.911247 11.189799 3.414814 8.734012 26 27 28 29 30 26 C 0.000000 27 C 2.418987 0.000000 28 C 1.387684 2.794255 0.000000 29 C 2.794626 1.388695 2.431526 0.000000 30 C 2.418735 2.418439 1.406595 1.405445 0.000000 31 C 3.727402 3.727918 2.459415 2.459248 1.431544 32 H 6.829762 6.162440 8.100708 7.544587 8.420806 33 H 5.775635 4.974931 6.874159 6.214367 7.070230 34 H 7.137555 6.537797 8.352528 7.844787 8.672450 35 H 6.274385 4.745623 7.221887 5.935328 7.083065 36 H 7.721216 6.414533 8.788155 7.659956 8.768438 37 H 6.537200 5.598767 7.644604 6.855579 7.790430 38 H 6.979694 5.281612 7.830275 6.356048 7.564998 39 H 8.867876 7.073112 9.755027 8.149649 9.441821 40 H 11.195272 10.277870 12.433532 11.611015 12.631682 41 H 11.274799 9.541931 12.210763 10.623631 11.920968 42 H 9.238538 8.536210 10.345375 9.721420 10.572183 43 H 2.925731 4.328884 4.264157 5.331387 5.311294 44 H 9.641241 8.132059 10.337273 8.939853 10.020879 45 H 1.084342 3.408491 2.132117 3.878858 3.394144 46 H 3.397952 1.083233 3.877445 2.147484 3.402482 47 H 2.148323 3.878586 1.084337 3.414163 2.162126 48 H 3.879072 2.149815 3.414239 1.084450 2.160842 31 32 33 34 35 31 C 0.000000 32 H 9.823912 0.000000 33 H 8.387610 3.251714 0.000000 34 H 10.032730 2.622032 1.777849 0.000000 35 H 8.328549 3.063771 4.295315 4.775744 0.000000 36 H 10.052655 2.499527 4.737208 4.546338 1.775405 37 H 9.105271 2.478088 4.870265 4.901097 1.773665 38 H 8.730666 4.050204 2.618791 3.475050 3.514588 39 H 10.591129 4.339618 4.555587 4.592436 3.570558 40 H 13.990848 4.507286 6.161093 4.657832 6.443607 41 H 13.067110 5.826342 6.624880 6.124299 5.572329 42 H 11.838750 4.948486 3.590500 2.556650 6.882562 43 H 6.648612 5.160375 4.727751 5.473464 5.943572 44 H 10.988900 7.015103 4.780300 5.205163 7.181338 45 H 4.589545 6.861463 5.977669 7.162141 6.733321 46 H 4.603890 5.598668 4.488225 6.029085 3.896736 47 H 2.682078 8.976904 7.760653 9.192438 8.238121 48 H 2.681768 8.072487 6.701141 8.361170 6.153890 36 37 38 39 40 36 H 0.000000 37 H 1.771438 0.000000 38 H 4.021508 4.842618 0.000000 39 H 3.204537 4.740938 2.436097 0.000000 40 H 4.934974 6.141820 6.086792 4.956982 0.000000 41 H 4.547551 6.313187 4.797039 2.498951 4.304695 42 H 6.456686 7.224150 4.529375 5.372191 4.737430 43 H 6.825158 5.583380 6.715945 8.401582 9.400041 44 H 7.342857 8.395969 3.696874 4.728190 7.238405 45 H 8.024822 6.740983 7.508414 9.373336 11.235496 46 H 5.592764 4.996258 4.370103 6.056632 9.523307 47 H 9.770022 8.553891 8.860521 10.811926 13.335895 48 H 7.910141 7.273565 6.436135 8.120373 11.949239 41 42 43 44 45 41 H 0.000000 42 H 6.259242 0.000000 43 H 10.535703 7.703123 0.000000 44 H 5.900350 4.173024 9.355009 0.000000 45 H 11.713597 9.291992 2.264104 10.125979 0.000000 46 H 8.524783 7.980807 4.802330 7.382275 4.302428 47 H 13.261204 11.160110 4.711585 11.265449 2.453641 48 H 10.564704 10.115614 6.352399 8.895146 4.963282 46 47 48 46 H 0.000000 47 H 4.961780 0.000000 48 H 2.478574 4.310406 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688361 0.0621440 0.0589587 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.6927155785 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000955 -0.001014 -0.001942 Rot= 1.000000 -0.000026 0.000058 -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= 42345147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2421 734. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3524 3288. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -1795.44400223 A.U. after 9 cycles NFock= 9 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000043346 0.000012709 -0.000099324 2 9 -0.000041413 0.000017199 0.000019485 3 9 0.000035267 0.000021230 0.000011451 4 8 -0.000014370 0.000224098 -0.000026127 5 7 0.000022271 0.000017743 0.000126855 6 7 -0.000054977 -0.000061858 0.000068064 7 7 -0.000354567 -0.000008953 -0.000143654 8 7 0.000322633 -0.000249362 -0.000082937 9 7 0.000021063 -0.000012388 -0.000010320 10 6 -0.000017875 0.000055412 0.000035522 11 6 0.000009742 -0.000104096 0.000042343 12 6 0.000071913 0.000028808 0.000143810 13 6 -0.000048080 0.000002635 -0.000071399 14 6 -0.000005167 -0.000123154 -0.000081614 15 6 -0.000130602 0.000065151 0.000085926 16 6 -0.000094523 -0.000016653 0.000037317 17 6 -0.000054175 0.000051244 -0.000035343 18 6 -0.000016284 -0.000036465 0.000106771 19 6 0.000093387 0.000009430 0.000097836 20 6 0.000004619 0.000001084 0.000009559 21 6 -0.000198647 -0.000317440 0.000352938 22 6 0.000111198 0.000024294 -0.000005528 23 6 -0.000028632 -0.000018830 -0.000076751 24 6 0.000080127 -0.000041561 0.000092406 25 6 0.000222345 0.000450691 -0.000321562 26 6 0.000073502 0.000014373 0.000048397 27 6 0.000064532 0.000091807 -0.000258792 28 6 -0.000034213 -0.000062296 0.000133765 29 6 -0.000076214 -0.000003898 -0.000036594 30 6 -0.000009939 0.000005241 -0.000076610 31 6 -0.000099492 0.000016987 0.000035881 32 1 0.000070728 0.000009622 -0.000042945 33 1 0.000003521 0.000019189 0.000048165 34 1 -0.000017530 -0.000007877 -0.000052274 35 1 -0.000005494 -0.000012812 0.000007489 36 1 0.000057796 -0.000030820 0.000002924 37 1 -0.000012684 0.000014811 -0.000021992 38 1 -0.000048454 -0.000025323 -0.000055148 39 1 -0.000010327 0.000019906 0.000014742 40 1 -0.000017687 -0.000009946 0.000005626 41 1 -0.000013079 0.000005506 -0.000023747 42 1 -0.000005884 -0.000060688 0.000009742 43 1 0.000048210 -0.000015479 0.000007218 44 1 0.000012851 0.000014831 -0.000047921 45 1 0.000001574 0.000009049 0.000016679 46 1 0.000067718 0.000017885 0.000010502 47 1 -0.000003030 -0.000015390 0.000040538 48 1 -0.000025004 0.000014352 -0.000041368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000450691 RMS 0.000098758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000420144 RMS 0.000078257 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= -8.71D-06 DEPred=-1.25D-05 R= 7.00D-01 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 6.3217D-01 1.2510D-01 Trust test= 7.00D-01 RLast= 4.17D-02 DXMaxT set to 3.76D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00242 0.00322 0.00594 0.00679 0.00731 Eigenvalues --- 0.00946 0.01085 0.01166 0.01454 0.01565 Eigenvalues --- 0.01589 0.01638 0.01658 0.01684 0.01734 Eigenvalues --- 0.01899 0.02014 0.02019 0.02085 0.02091 Eigenvalues --- 0.02113 0.02115 0.02129 0.02131 0.02138 Eigenvalues --- 0.02163 0.02169 0.02188 0.02196 0.02226 Eigenvalues --- 0.02228 0.02239 0.02293 0.02413 0.02449 Eigenvalues --- 0.02496 0.02720 0.02940 0.03779 0.04741 Eigenvalues --- 0.04914 0.05093 0.05467 0.05510 0.05599 Eigenvalues --- 0.05788 0.06581 0.07580 0.09320 0.12848 Eigenvalues --- 0.14488 0.15953 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16012 0.16049 0.16133 0.17018 Eigenvalues --- 0.17268 0.18812 0.18987 0.21850 0.22252 Eigenvalues --- 0.22545 0.22771 0.23162 0.23518 0.23701 Eigenvalues --- 0.24081 0.24451 0.24661 0.24866 0.24963 Eigenvalues --- 0.24993 0.25000 0.25000 0.25024 0.25441 Eigenvalues --- 0.25518 0.26829 0.27635 0.28413 0.28780 Eigenvalues --- 0.30094 0.31085 0.31804 0.33383 0.34419 Eigenvalues --- 0.34512 0.34551 0.34630 0.34866 0.35033 Eigenvalues --- 0.35301 0.35348 0.35437 0.35442 0.35531 Eigenvalues --- 0.35600 0.35631 0.35674 0.35863 0.35983 Eigenvalues --- 0.36178 0.38504 0.40574 0.41120 0.41783 Eigenvalues --- 0.42308 0.42367 0.43037 0.44638 0.45251 Eigenvalues --- 0.45725 0.46114 0.46492 0.46778 0.47008 Eigenvalues --- 0.47067 0.47559 0.47853 0.48476 0.50941 Eigenvalues --- 0.51374 0.52256 0.53753 0.54543 0.59217 Eigenvalues --- 0.60863 0.64389 1.24990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-7.51733241D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89586 0.33267 -0.01315 -0.14364 -0.01369 RFO-DIIS coefs: -0.05804 Iteration 1 RMS(Cart)= 0.00597245 RMS(Int)= 0.00000508 Iteration 2 RMS(Cart)= 0.00001227 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33813 -0.00001 -0.00047 0.00014 -0.00033 3.33780 R2 3.25758 0.00004 -0.00035 0.00038 0.00002 3.25760 R3 2.57281 0.00000 -0.00030 0.00020 -0.00009 2.57272 R4 2.54995 -0.00004 0.00047 -0.00036 0.00011 2.55007 R5 2.67580 0.00010 0.00034 -0.00006 0.00028 2.67608 R6 1.84883 -0.00001 0.00002 0.00004 0.00006 1.84888 R7 2.57520 0.00030 -0.00023 0.00058 0.00035 2.57555 R8 2.75624 -0.00011 0.00016 -0.00007 0.00009 2.75633 R9 2.54556 -0.00014 -0.00014 -0.00012 -0.00027 2.54530 R10 2.45676 0.00002 0.00033 -0.00021 0.00011 2.45688 R11 2.61730 0.00013 -0.00004 0.00010 0.00006 2.61736 R12 2.50773 -0.00011 0.00001 -0.00010 -0.00009 2.50765 R13 2.50967 0.00017 0.00013 0.00013 0.00026 2.50993 R14 2.56818 0.00013 0.00006 -0.00002 0.00004 2.56823 R15 2.20059 0.00002 0.00007 -0.00008 -0.00001 2.20057 R16 2.97030 0.00029 -0.00079 0.00118 0.00040 2.97070 R17 2.93949 -0.00007 -0.00033 0.00020 -0.00012 2.93936 R18 2.91438 0.00016 0.00001 0.00004 0.00006 2.91443 R19 2.90962 0.00016 -0.00004 0.00025 0.00021 2.90983 R20 2.85827 0.00012 -0.00008 0.00032 0.00024 2.85851 R21 2.06568 -0.00007 -0.00002 -0.00001 -0.00003 2.06565 R22 2.06313 0.00001 0.00004 -0.00003 0.00002 2.06315 R23 2.05806 -0.00004 -0.00003 0.00004 0.00000 2.05806 R24 2.64267 0.00011 0.00013 0.00001 0.00014 2.64281 R25 2.64663 0.00006 -0.00005 -0.00001 -0.00006 2.64657 R26 2.06121 -0.00002 0.00012 -0.00017 -0.00005 2.06116 R27 2.06484 -0.00005 -0.00005 0.00002 -0.00003 2.06481 R28 2.06598 -0.00002 0.00000 -0.00001 -0.00001 2.06597 R29 2.62266 -0.00007 0.00010 -0.00013 -0.00003 2.62263 R30 2.63609 -0.00001 0.00010 -0.00003 0.00007 2.63616 R31 2.04671 -0.00001 -0.00002 0.00002 0.00000 2.04671 R32 2.59830 -0.00009 0.00012 -0.00016 -0.00004 2.59826 R33 2.78565 0.00007 -0.00009 0.00017 0.00007 2.78573 R34 2.62570 0.00007 -0.00014 0.00017 0.00003 2.62573 R35 2.04652 0.00002 -0.00002 0.00003 0.00001 2.04654 R36 2.62419 -0.00001 -0.00010 0.00002 -0.00007 2.62412 R37 2.04805 0.00003 -0.00004 0.00005 0.00001 2.04806 R38 2.04221 0.00003 -0.00007 0.00013 0.00006 2.04227 R39 2.04063 0.00004 -0.00003 0.00007 0.00004 2.04067 R40 2.65933 0.00002 0.00013 -0.00012 0.00001 2.65935 R41 2.65786 0.00024 -0.00014 0.00028 0.00015 2.65800 R42 2.04310 0.00005 -0.00007 0.00016 0.00009 2.04319 R43 2.62234 -0.00012 0.00008 -0.00018 -0.00010 2.62224 R44 2.04911 0.00001 -0.00009 0.00013 0.00004 2.04915 R45 2.62425 -0.00012 0.00009 -0.00014 -0.00006 2.62420 R46 2.04701 -0.00006 0.00003 -0.00009 -0.00005 2.04696 R47 2.65808 0.00015 -0.00003 0.00013 0.00010 2.65818 R48 2.04910 0.00002 -0.00005 0.00008 0.00003 2.04913 R49 2.65591 0.00004 0.00003 -0.00002 0.00000 2.65591 R50 2.04931 0.00004 -0.00007 0.00011 0.00004 2.04936 R51 2.70523 -0.00008 -0.00005 0.00002 -0.00003 2.70519 A1 1.55770 0.00012 0.00002 0.00029 0.00031 1.55801 A2 1.87571 0.00003 -0.00067 0.00075 0.00008 1.87579 A3 2.10066 -0.00003 -0.00020 0.00045 0.00025 2.10091 A4 1.90651 0.00008 0.00033 -0.00029 0.00004 1.90655 A5 2.27577 -0.00005 -0.00014 -0.00014 -0.00029 2.27549 A6 1.96218 0.00008 -0.00038 0.00052 0.00015 1.96233 A7 1.79235 0.00020 -0.00079 0.00137 0.00059 1.79294 A8 1.79200 0.00042 -0.00098 0.00195 0.00097 1.79297 A9 1.87022 0.00010 -0.00047 0.00092 0.00045 1.87068 A10 1.90426 -0.00003 -0.00046 0.00028 -0.00018 1.90408 A11 1.93040 -0.00006 0.00029 -0.00047 -0.00018 1.93022 A12 1.91948 -0.00009 -0.00036 0.00037 0.00001 1.91950 A13 1.91006 0.00009 0.00076 -0.00044 0.00031 1.91037 A14 1.92855 -0.00001 0.00020 -0.00060 -0.00040 1.92815 A15 1.94509 0.00012 0.00035 0.00007 0.00042 1.94551 A16 1.97940 -0.00002 -0.00049 0.00078 0.00029 1.97969 A17 1.85198 -0.00003 0.00007 -0.00013 -0.00006 1.85192 A18 1.91821 -0.00004 -0.00010 0.00020 0.00009 1.91830 A19 1.89491 -0.00002 0.00007 -0.00033 -0.00026 1.89465 A20 1.86979 -0.00002 0.00012 -0.00068 -0.00056 1.86923 A21 1.95489 -0.00019 -0.00049 0.00030 -0.00019 1.95470 A22 1.88889 0.00002 0.00006 -0.00007 -0.00001 1.88888 A23 1.87341 0.00009 0.00003 -0.00011 -0.00008 1.87333 A24 1.89673 0.00007 0.00021 0.00007 0.00029 1.89702 A25 1.94256 0.00003 0.00030 -0.00038 -0.00008 1.94248 A26 1.90619 -0.00002 -0.00011 0.00019 0.00009 1.90628 A27 2.14556 0.00000 -0.00009 -0.00014 -0.00024 2.14532 A28 2.10989 0.00002 0.00012 0.00005 0.00016 2.11005 A29 2.02773 -0.00002 -0.00002 0.00010 0.00008 2.02780 A30 1.92866 0.00000 0.00049 -0.00049 -0.00000 1.92866 A31 1.93224 0.00005 0.00003 0.00013 0.00016 1.93240 A32 1.91791 0.00000 -0.00012 0.00014 0.00002 1.91793 A33 1.89903 -0.00002 -0.00014 0.00012 -0.00002 1.89901 A34 1.89552 -0.00001 -0.00022 0.00015 -0.00007 1.89545 A35 1.88960 -0.00003 -0.00005 -0.00004 -0.00010 1.88950 A36 1.97905 -0.00014 0.00025 -0.00051 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0.00011 -0.00004 0.00025 0.00021 2.14365 A56 2.20981 0.00020 -0.00034 0.00073 0.00039 2.21020 A57 1.92714 -0.00007 0.00002 -0.00026 -0.00024 1.92690 A58 2.10424 0.00006 -0.00022 0.00039 0.00017 2.10441 A59 2.25179 0.00001 0.00020 -0.00013 0.00007 2.25186 A60 2.06869 -0.00001 -0.00009 0.00001 -0.00008 2.06861 A61 2.08414 -0.00001 -0.00011 0.00007 -0.00004 2.08410 A62 2.13035 0.00002 0.00021 -0.00009 0.00012 2.13047 A63 2.12495 -0.00016 0.00010 -0.00031 -0.00022 2.12473 A64 2.08885 0.00012 0.00002 0.00016 0.00018 2.08903 A65 2.06939 0.00005 -0.00012 0.00016 0.00004 2.06942 A66 2.00395 -0.00039 0.00106 -0.00205 -0.00098 2.00297 A67 2.12282 0.00016 -0.00053 0.00095 0.00042 2.12324 A68 2.15639 0.00022 -0.00053 0.00110 0.00057 2.15696 A69 2.11130 -0.00003 0.00005 -0.00009 -0.00003 2.11127 A70 2.10044 0.00002 0.00008 -0.00004 0.00004 2.10048 A71 2.07142 0.00001 -0.00013 0.00013 -0.00000 2.07142 A72 2.11152 -0.00002 0.00017 -0.00017 0.00000 2.11152 A73 2.07514 0.00004 0.00018 -0.00007 0.00011 2.07525 A74 2.09652 -0.00002 -0.00034 0.00023 -0.00011 2.09641 A75 2.09268 -0.00003 -0.00005 0.00005 -0.00000 2.09267 A76 2.09790 -0.00003 -0.00010 0.00001 -0.00009 2.09781 A77 2.09260 0.00005 0.00015 -0.00006 0.00010 2.09270 A78 2.09243 -0.00006 -0.00012 0.00005 -0.00007 2.09236 A79 2.09871 0.00000 -0.00004 0.00001 -0.00004 2.09867 A80 2.09205 0.00006 0.00017 -0.00006 0.00011 2.09215 A81 2.08904 0.00009 0.00007 -0.00000 0.00007 2.08911 A82 2.09649 -0.00003 0.00004 -0.00003 0.00001 2.09649 A83 2.09766 -0.00006 -0.00011 0.00004 -0.00008 2.09758 A84 3.14163 -0.00001 0.00007 -0.00050 -0.00043 3.14119 A85 3.14060 0.00004 0.00013 0.00105 0.00119 3.14179 D1 0.00641 0.00001 0.00010 0.00033 0.00043 0.00684 D2 3.11280 -0.00002 0.00015 -0.00103 -0.00088 3.11192 D3 -0.00360 -0.00001 -0.00046 0.00032 -0.00014 -0.00375 D4 3.13237 0.00001 -0.00025 0.00045 0.00020 3.13257 D5 -2.79501 0.00002 -0.00008 -0.00207 -0.00215 -2.79716 D6 -0.71744 -0.00005 -0.00102 -0.00095 -0.00197 -0.71941 D7 1.40742 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-0.00026 -0.00010 -0.00037 -3.14015 D26 0.00570 0.00004 0.00051 0.00024 0.00075 0.00644 D27 3.14086 -0.00002 -0.00021 -0.00012 -0.00033 3.14052 D28 -0.00866 0.00004 0.00033 0.00063 0.00096 -0.00770 D29 3.13910 -0.00004 -0.00041 -0.00048 -0.00089 3.13821 D30 -0.93171 0.00000 0.00377 0.00039 0.00416 -0.92755 D31 1.24399 0.00003 0.00353 0.00131 0.00484 1.24883 D32 -2.99134 -0.00002 0.00346 0.00082 0.00428 -2.98706 D33 -2.99943 0.00003 0.00479 -0.00068 0.00410 -2.99533 D34 -0.82373 0.00006 0.00454 0.00024 0.00479 -0.81894 D35 1.22412 0.00001 0.00447 -0.00025 0.00422 1.22834 D36 1.16211 0.00004 0.00427 0.00011 0.00438 1.16650 D37 -2.94537 0.00007 0.00403 0.00103 0.00507 -2.94031 D38 -0.89753 0.00002 0.00396 0.00055 0.00451 -0.89302 D39 1.14826 -0.00009 -0.00181 -0.00039 -0.00220 1.14606 D40 -0.93772 -0.00004 -0.00171 -0.00054 -0.00225 -0.93997 D41 -3.03753 -0.00008 -0.00191 -0.00059 -0.00250 -3.04003 D42 -3.08829 -0.00004 -0.00285 0.00110 -0.00175 -3.09003 D43 1.10893 0.00001 -0.00276 0.00095 -0.00180 1.10712 D44 -0.99089 -0.00003 -0.00295 0.00090 -0.00204 -0.99294 D45 -0.97772 0.00001 -0.00201 0.00040 -0.00160 -0.97932 D46 -3.06369 0.00005 -0.00191 0.00025 -0.00166 -3.06535 D47 1.11968 0.00001 -0.00210 0.00020 -0.00190 1.11778 D48 -3.10414 0.00009 -0.00124 0.00117 -0.00007 -3.10421 D49 0.04329 0.00006 -0.00116 0.00015 -0.00101 0.04229 D50 1.12252 -0.00005 -0.00131 0.00060 -0.00071 1.12181 D51 -2.01323 -0.00008 -0.00122 -0.00042 -0.00164 -2.01488 D52 -0.99365 0.00001 -0.00149 0.00081 -0.00068 -0.99433 D53 2.15378 -0.00002 -0.00140 -0.00021 -0.00161 2.15217 D54 1.12763 0.00001 -0.00160 0.00154 -0.00006 1.12757 D55 -0.97757 -0.00001 -0.00176 0.00162 -0.00014 -0.97771 D56 -3.06401 0.00000 -0.00163 0.00150 -0.00014 -3.06415 D57 -1.08197 -0.00002 -0.00114 0.00032 -0.00082 -1.08280 D58 3.09601 -0.00004 -0.00130 0.00040 -0.00090 3.09510 D59 1.00956 -0.00003 -0.00118 0.00028 -0.00090 1.00866 D60 -3.12193 0.00003 -0.00127 0.00121 -0.00005 -3.12198 D61 1.05606 0.00002 -0.00143 0.00130 -0.00013 1.05592 D62 -1.03039 0.00002 -0.00130 0.00117 -0.00013 -1.03052 D63 1.96254 -0.00005 -0.00107 0.00022 -0.00085 1.96170 D64 -1.21893 -0.00009 -0.00101 -0.00132 -0.00234 -1.22127 D65 -2.13049 0.00006 -0.00106 0.00106 0.00000 -2.13049 D66 0.97122 0.00002 -0.00100 -0.00049 -0.00149 0.96973 D67 -0.07488 0.00001 -0.00096 0.00038 -0.00058 -0.07546 D68 3.02682 -0.00003 -0.00090 -0.00116 -0.00207 3.02476 D69 -0.00085 0.00001 -0.00037 0.00010 -0.00026 -0.00112 D70 -3.14127 -0.00001 -0.00010 -0.00037 -0.00046 3.14145 D71 3.13516 0.00004 -0.00044 0.00108 0.00063 3.13579 D72 -0.00526 0.00002 -0.00018 0.00061 0.00043 -0.00483 D73 3.14106 0.00001 0.00020 0.00013 0.00034 3.14139 D74 0.00699 0.00000 0.00030 0.00005 0.00036 0.00735 D75 0.00492 -0.00002 0.00028 -0.00082 -0.00053 0.00439 D76 -3.12915 -0.00002 0.00038 -0.00090 -0.00051 -3.12966 D77 -3.13848 -0.00002 0.00023 -0.00049 -0.00025 -3.13873 D78 0.00321 -0.00002 0.00017 -0.00039 -0.00022 0.00299 D79 0.00197 -0.00000 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0.00024 -0.00057 -0.00034 3.14098 D98 -0.00219 0.00001 -0.00004 0.00018 0.00013 -0.00206 D99 -0.00184 -0.00001 0.00003 -0.00020 -0.00017 -0.00201 D100 3.13783 0.00001 -0.00025 0.00055 0.00030 3.13814 D101 -3.13696 -0.00000 -0.00016 0.00007 -0.00009 -3.13705 D102 0.01112 -0.00001 -0.00017 -0.00006 -0.00023 0.01089 D103 0.00427 -0.00001 0.00002 -0.00026 -0.00024 0.00403 D104 -3.13083 -0.00001 0.00001 -0.00039 -0.00038 -3.13121 D105 3.13797 0.00000 0.00017 -0.00009 0.00007 3.13804 D106 -0.00163 0.00000 0.00014 -0.00008 0.00006 -0.00157 D107 -0.00327 0.00001 -0.00001 0.00023 0.00022 -0.00305 D108 3.14032 0.00001 -0.00004 0.00024 0.00021 3.14053 D109 -0.00242 0.00000 -0.00002 0.00013 0.00011 -0.00231 D110 -3.14073 -0.00000 0.00001 -0.00002 -0.00002 -3.14074 D111 3.13278 0.00001 -0.00001 0.00027 0.00025 3.13304 D112 -0.00552 0.00000 0.00002 0.00011 0.00013 -0.00539 D113 0.00044 -0.00000 -0.00000 -0.00007 -0.00007 0.00036 D114 -3.14001 -0.00000 -0.00005 0.00001 -0.00004 -3.14005 D115 3.14001 -0.00000 0.00003 -0.00009 -0.00006 3.13995 D116 -0.00043 -0.00000 -0.00002 -0.00001 -0.00003 -0.00046 D117 -0.00050 0.00000 0.00001 0.00003 0.00004 -0.00046 D118 -3.14088 -0.00000 0.00009 -0.00018 -0.00008 -3.14096 D119 3.13782 0.00000 -0.00002 0.00018 0.00016 3.13798 D120 -0.00256 0.00000 0.00006 -0.00002 0.00004 -0.00252 D121 0.00148 -0.00000 -0.00000 -0.00006 -0.00006 0.00142 D122 -3.14132 0.00000 -0.00008 0.00015 0.00007 -3.14126 D123 -3.14126 -0.00000 0.00005 -0.00014 -0.00009 -3.14135 D124 -0.00088 0.00000 -0.00003 0.00007 0.00003 -0.00084 Item Value Threshold Converged? Maximum Force 0.000420 0.000002 NO RMS Force 0.000078 0.000001 NO Maximum Displacement 0.026369 0.000006 NO RMS Displacement 0.005972 0.000004 NO Predicted change in Energy=-3.732012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764300 -1.772723 2.577806 2 9 0 -3.576458 -1.136277 1.746022 3 9 0 -7.048794 -1.133139 -1.417271 4 8 0 -0.881977 0.268980 -1.280724 5 7 0 -2.120024 2.067198 0.704540 6 7 0 1.551305 -1.021413 0.243599 7 7 0 -1.792932 2.770334 -0.416251 8 7 0 -3.449209 3.818462 0.713707 9 7 0 8.664797 1.004598 -1.655997 10 6 0 -1.573370 -0.218750 -0.145164 11 6 0 -0.893499 -1.575454 0.265190 12 6 0 -1.442700 0.812514 1.011914 13 6 0 -3.057951 -0.468725 -0.479930 14 6 0 -0.818256 -2.550524 -0.924185 15 6 0 0.479617 -1.399799 0.874970 16 6 0 -3.986674 -0.910943 0.467576 17 6 0 -3.547162 -0.264299 -1.776191 18 6 0 2.665942 -0.991372 1.065206 19 6 0 -5.326193 -1.141714 0.187363 20 6 0 -4.884093 -0.481894 -2.109773 21 6 0 -3.108040 2.708252 1.358030 22 6 0 2.426414 -1.367654 2.365780 23 6 0 -5.751196 -0.917158 -1.116320 24 6 0 3.960581 -0.571544 0.498854 25 6 0 -2.621112 3.805839 -0.363838 26 6 0 5.148059 -0.617221 1.252647 27 6 0 4.023781 -0.110659 -0.828545 28 6 0 6.357324 -0.213018 0.705097 29 6 0 5.228315 0.295381 -1.387669 30 6 0 6.406566 0.247917 -0.622976 31 6 0 7.651689 0.665324 -1.192805 32 1 0 -1.533271 -2.014588 1.035065 33 1 0 -0.384124 1.026292 1.172165 34 1 0 -1.874616 0.428249 1.934890 35 1 0 -0.169752 -2.151323 -1.705052 36 1 0 -1.811421 -2.723655 -1.345530 37 1 0 -0.414547 -3.510954 -0.592793 38 1 0 -1.070180 1.226561 -1.350411 39 1 0 -2.850582 0.067404 -2.536318 40 1 0 -6.006176 -1.482572 0.958261 41 1 0 -5.250010 -0.320143 -3.117015 42 1 0 -3.533818 2.341698 2.281239 43 1 0 3.115660 -1.424137 3.195164 44 1 0 -2.619937 4.572473 -1.126261 45 1 0 5.134166 -0.976653 2.275615 46 1 0 3.113157 -0.074202 -1.414007 47 1 0 7.264928 -0.254196 1.297025 48 1 0 5.263069 0.650040 -2.411920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.465323 0.000000 3 F 8.798531 4.697185 0.000000 4 O 4.665515 4.289075 6.325679 0.000000 5 N 5.154943 3.669896 6.247961 2.950868 0.000000 6 N 2.575338 5.344569 8.759719 3.147942 4.819817 7 N 6.011920 4.808118 6.622933 2.798916 1.362924 8 N 7.244990 5.062738 6.482009 4.813239 2.198578 9 N 9.383841 12.884309 15.860135 9.582425 11.091151 10 C 3.910766 2.903584 5.695142 1.416122 2.499277 11 C 2.852263 3.095805 6.396403 2.406641 3.868631 12 C 3.742501 2.981547 6.412082 2.421989 1.458588 13 C 5.065546 2.381037 4.152937 2.433176 2.951877 14 C 3.920893 4.091183 6.408722 2.842671 5.066626 15 C 1.766286 4.156912 7.874164 3.047258 4.336732 16 C 5.269486 1.361424 3.602583 3.753387 3.522763 17 C 6.310415 3.628662 3.625622 2.762804 3.691427 18 C 2.552393 6.281088 10.027906 4.436170 5.691256 19 C 6.573165 2.343293 2.354204 4.888394 4.565535 20 C 7.452783 4.123746 2.364236 4.155486 4.696627 21 C 6.046652 3.892346 6.163451 4.227106 1.346913 22 C 1.723850 6.039214 10.205197 5.188547 5.935320 23 C 7.538583 3.601457 1.349438 5.014304 5.040567 24 C 3.997635 7.660372 11.188979 5.227212 6.631668 25 C 7.157837 5.457903 6.716219 4.046560 2.101283 26 C 4.723195 8.753858 12.496314 6.600352 7.767338 27 C 4.998990 8.089742 11.135259 4.941159 6.696249 28 C 6.100954 10.030751 13.604230 7.522186 8.778657 29 C 6.318978 9.454824 12.359974 6.111285 7.843135 30 C 6.794347 10.353208 13.549352 7.318192 8.819003 31 C 8.221783 11.745372 14.811788 8.543318 10.052440 32 H 2.778017 2.334846 6.100156 3.316888 4.136968 33 H 3.336043 3.898335 7.469013 2.614966 2.077380 34 H 3.495925 2.319413 6.359798 3.369106 2.064011 35 H 4.399848 4.954380 6.959938 2.558355 5.235037 36 H 4.788650 3.897796 5.474027 3.134315 5.220181 37 H 3.803134 4.594217 7.095562 3.870354 5.975576 38 H 5.271803 4.631666 6.427790 0.978386 2.455945 39 H 6.527458 4.507126 4.507611 2.343620 3.877635 40 H 6.967528 2.577599 2.617692 5.859898 5.269480 41 H 8.409096 5.207301 2.604941 4.774803 5.486391 42 H 5.957367 3.519174 6.173211 4.900613 2.135450 43 H 2.455919 6.853271 11.165813 6.235489 6.767941 44 H 8.089170 6.461793 7.228656 4.643750 3.142952 45 H 4.452053 8.728168 12.731316 7.098811 8.022255 46 H 4.933222 7.474271 10.216976 4.012061 6.038213 47 H 6.797389 10.886474 14.595293 8.560991 9.685930 48 H 7.141854 9.930592 12.480025 6.259904 8.138226 6 7 8 9 10 6 N 0.000000 7 N 5.098693 0.000000 8 N 6.974994 2.262439 0.000000 9 N 7.636424 10.677963 12.660272 0.000000 10 C 3.249461 3.009372 4.533819 10.421097 0.000000 11 C 2.506890 4.489902 5.985579 10.085071 1.572025 12 C 3.594114 2.448546 3.626394 10.455436 1.555444 13 C 4.698319 3.477906 4.467418 11.873359 1.542251 14 C 3.052330 5.433187 7.082979 10.153952 2.571816 15 C 1.300123 4.921559 6.533906 8.898544 2.578819 16 C 5.543607 4.375553 4.766207 12.970682 2.584303 17 C 5.535986 3.759756 4.783109 12.278294 2.560895 18 C 1.385048 6.018863 7.788012 6.882958 4.475903 19 C 6.878780 5.305884 5.329489 14.274188 3.878933 20 C 6.873412 4.795861 5.340786 13.637742 3.858733 21 C 6.071396 2.209397 1.328200 12.271368 3.630722 22 C 2.321497 6.531886 8.009251 7.792285 4.860359 23 C 7.428779 5.454864 5.574427 14.553530 4.345704 24 C 2.464173 6.716284 8.615295 5.408998 5.582457 25 C 6.409400 1.326989 1.359046 11.699931 4.164480 26 C 3.757418 7.901778 9.689105 4.843342 6.876791 27 C 2.844663 6.504172 8.582664 4.844327 5.639751 28 C 4.895335 8.751256 10.602877 3.518776 7.976145 29 C 4.232658 7.507793 9.598298 3.519147 6.933330 30 C 5.092711 8.581205 10.567489 2.596018 8.007837 31 C 6.490226 9.707470 11.696453 1.164492 9.326353 32 H 3.335779 5.006918 6.148055 10.970774 2.149322 33 H 2.966684 2.747634 4.171468 9.480609 2.167900 34 H 4.086431 3.319624 3.932452 11.149255 2.199086 35 H 2.834779 5.340265 7.227971 9.381444 2.852759 36 H 4.090340 5.572057 7.051390 11.124181 2.787848 37 H 3.280540 6.433172 8.039681 10.195838 3.518786 38 H 3.803477 1.943775 4.079010 9.742301 1.948010 39 H 5.318841 3.594320 4.999146 11.586943 2.725945 40 H 7.605190 6.142306 5.890573 15.108203 4.739679 41 H 7.618622 5.366243 5.919913 14.053874 4.728622 42 H 6.428139 3.238961 2.155261 12.887819 4.035676 43 H 3.364689 7.397986 8.760137 7.760505 5.881985 44 H 7.111071 2.106123 2.154462 11.847176 5.001366 45 H 4.119221 8.322905 9.955251 5.643429 7.171166 46 H 2.466627 5.758178 7.921152 5.660661 4.857405 47 H 5.860360 9.701955 11.476914 3.502076 8.955259 48 H 4.860322 7.633183 9.783263 3.502697 7.254645 11 12 13 14 15 11 C 0.000000 12 C 2.561564 0.000000 13 C 2.542618 2.544839 0.000000 14 C 1.539816 3.930449 3.089900 0.000000 15 C 1.512659 2.934004 3.900903 2.499121 0.000000 16 C 3.170215 3.120643 1.398517 3.829372 4.511397 17 C 3.595593 3.655382 1.400504 3.660555 4.953077 18 C 3.694699 4.487514 5.951769 4.304448 2.232268 19 C 4.454544 4.424975 2.458275 4.851987 5.852080 20 C 4.770866 4.823236 2.447725 4.713372 6.206499 21 C 4.944555 2.546954 3.670665 6.173033 5.475464 22 C 3.934143 4.642858 6.243749 4.769794 2.452257 23 C 5.093048 5.107277 2.803507 5.199874 6.559055 24 C 4.962311 5.601275 7.087198 5.364577 3.597857 25 C 5.686707 3.498763 4.298395 6.630808 6.184483 26 C 6.196265 6.748347 8.388234 6.638763 4.748622 27 C 5.246096 5.841399 7.099343 5.422860 4.138229 28 C 7.390818 7.873133 9.493002 7.720586 5.998729 29 C 6.611247 7.108296 8.370786 6.698882 5.526600 30 C 7.576574 8.037574 9.492688 7.753712 6.331471 31 C 8.953607 9.358972 10.793084 9.063874 7.744614 32 H 1.093094 2.828647 2.647556 2.153400 2.110762 33 H 2.801990 1.091771 3.480494 4.168544 2.592352 34 H 2.786632 1.089081 2.834819 4.261842 3.163479 35 H 2.176531 4.217419 3.560022 1.090721 2.764595 36 H 2.180679 4.265909 2.718053 1.092649 3.454283 37 H 2.170643 4.724887 4.031809 1.093265 2.722286 38 H 3.239239 2.427094 2.753719 3.809396 3.775176 39 H 3.791781 3.889379 2.135222 3.685494 4.987966 40 H 5.160275 5.108386 3.433410 5.621266 6.486856 41 H 5.656351 5.729448 3.432407 5.424347 7.066133 42 H 5.136129 2.884852 3.968498 6.448477 5.664279 43 H 4.967998 5.527010 7.247938 5.806332 3.511782 44 H 6.535574 4.482741 5.101301 7.350100 7.019985 45 H 6.382250 6.932043 8.658048 6.938812 4.879106 46 H 4.596385 5.237097 6.253856 4.672056 3.732580 47 H 8.328886 8.777354 10.476899 8.691649 6.894271 48 H 7.072699 7.531027 8.615312 7.031321 6.155233 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.679890 6.870578 0.000000 19 C 1.387835 2.791120 8.041607 0.000000 20 C 2.762639 1.394994 8.206284 2.430565 0.000000 21 C 3.829292 4.341916 6.863805 4.594878 5.035579 22 C 6.703690 7.352342 1.374938 8.056021 8.617346 23 C 2.371139 2.391530 8.695560 1.389475 1.388622 24 C 7.954560 7.850887 1.474143 9.309473 9.221780 25 C 4.980366 4.406624 7.280683 5.665647 5.153060 26 C 9.173110 9.214406 2.517146 10.541341 10.581505 27 C 8.154004 7.631567 2.491119 9.461351 9.007196 28 C 10.370237 10.210694 3.789699 11.731799 11.591603 29 C 9.476982 8.801886 3.773339 10.767712 10.167910 30 C 10.514356 10.033393 4.286964 11.842523 11.411493 31 C 11.861407 11.252503 5.718472 13.175571 12.621520 32 H 2.749412 3.875879 4.322183 3.983311 4.844292 33 H 4.150625 4.512565 3.658594 5.485811 5.770222 34 H 2.899523 4.129063 4.836150 4.175166 5.122949 35 H 4.563743 3.869473 4.130493 5.584750 5.017550 36 H 3.362291 3.040838 5.372079 4.148002 3.879546 37 H 4.543625 4.664170 4.311226 5.508740 5.608322 38 H 4.047214 2.922224 4.971221 5.107555 4.247515 39 H 3.357269 1.083072 6.672632 3.874152 2.149148 40 H 2.155439 3.874038 8.686676 1.082980 3.416615 41 H 3.846344 2.168091 8.977963 3.405833 1.083788 42 H 3.751550 4.822255 7.143187 4.441968 5.392300 43 H 7.625369 8.393617 2.219517 8.966132 9.645011 44 H 5.871639 4.967547 7.981191 6.457659 5.624973 45 H 9.298550 9.606770 2.749079 10.668043 10.947233 46 H 7.392435 6.672868 2.680989 8.656015 8.037805 47 H 11.301232 11.240376 4.663458 12.671044 12.619700 48 H 9.812538 8.880334 4.640012 11.049847 10.214571 21 22 23 24 25 21 C 0.000000 22 C 6.946852 0.000000 23 C 5.123697 8.899509 0.000000 24 C 7.839683 2.544184 9.851235 0.000000 25 C 2.099196 7.726148 5.715798 7.951377 0.000000 26 C 8.901294 3.034726 11.157764 1.407265 9.084960 27 C 7.974348 3.786203 9.812411 1.406555 7.727193 28 C 9.927399 4.420759 12.264976 2.432171 9.894754 29 C 9.102506 4.970384 11.049595 2.432628 8.659391 30 C 10.025235 5.233005 12.223418 2.812981 9.706953 31 C 11.245091 6.640785 13.496200 4.244506 10.774065 32 H 4.988930 4.227106 4.860422 5.705462 6.084217 33 H 3.206751 3.880054 6.149765 4.677914 3.884495 34 H 2.655657 4.680790 5.113498 6.091905 4.153254 35 H 6.452245 4.891409 5.746502 4.940905 6.579954 36 H 6.204520 5.794118 4.340253 6.430345 6.652338 37 H 7.052598 4.627953 5.956650 5.382710 7.645705 38 H 3.699180 5.724177 5.153856 5.653451 3.167237 39 H 4.712357 7.344157 3.376288 7.484147 4.329921 40 H 5.110970 8.550022 2.165316 10.018845 6.416689 41 H 5.812507 9.491355 2.147183 9.898115 5.613805 42 H 1.080724 7.020741 5.203874 8.235890 3.158033 43 H 7.693253 1.079874 9.872540 2.951423 8.539889 44 H 3.144084 8.540791 6.319883 8.509119 1.081211 45 H 9.074934 2.737322 11.401748 2.167555 9.485952 46 H 7.357277 4.053570 8.909317 2.150468 7.002815 47 H 10.787876 5.078705 13.254555 3.414161 10.815551 48 H 9.408731 5.911355 11.200389 3.414872 8.735789 26 27 28 29 30 26 C 0.000000 27 C 2.419084 0.000000 28 C 1.387629 2.794273 0.000000 29 C 2.794737 1.388665 2.431625 0.000000 30 C 2.418732 2.418367 1.406650 1.405448 0.000000 31 C 3.727375 3.727808 2.459450 2.459181 1.431526 32 H 6.829359 6.162695 8.100372 7.544842 8.420750 33 H 5.771712 4.972436 6.870310 6.211800 7.066956 34 H 7.132771 6.535907 8.347961 7.842748 8.669093 35 H 6.275393 4.745344 7.222781 5.935168 7.083445 36 H 7.721525 6.414406 8.788445 7.659911 8.768559 37 H 6.536201 5.596101 7.643242 6.852876 7.788299 38 H 6.988700 5.292347 7.839982 6.367066 7.575528 39 H 8.877118 7.085553 9.765805 8.163329 9.454536 40 H 11.191623 10.279827 12.431090 11.613712 12.632144 41 H 11.282820 9.554275 12.220893 10.637895 11.933930 42 H 9.229744 8.532416 10.336609 9.717165 10.565492 43 H 2.924915 4.328989 4.263289 5.331268 5.310746 44 H 9.640222 8.133839 10.336634 8.941863 10.021618 45 H 1.084365 3.408623 2.132084 3.878993 3.394172 46 H 3.398050 1.083204 3.877434 2.147366 3.402357 47 H 2.148230 3.878619 1.084352 3.414295 2.162246 48 H 3.879205 2.149785 3.414390 1.084473 2.160928 31 32 33 34 35 31 C 0.000000 32 H 9.823890 0.000000 33 H 8.384371 3.253657 0.000000 34 H 10.029416 2.625577 1.777912 0.000000 35 H 8.328916 3.063678 4.292035 4.775974 0.000000 36 H 10.052808 2.499475 4.736883 4.549686 1.775359 37 H 9.103048 2.478018 4.868532 4.902888 1.773596 38 H 8.741329 4.050926 2.621864 3.475288 3.513778 39 H 10.604727 4.338754 4.555845 4.590689 3.577793 40 H 13.992063 4.505088 6.160164 4.655623 6.450140 41 H 13.081574 5.824523 6.624711 6.121692 5.581746 42 H 11.831939 4.953016 3.588999 2.556207 6.884381 43 H 6.647983 5.160157 4.727115 5.470145 5.944312 44 H 10.989838 7.017232 4.780902 5.205837 7.179682 45 H 4.589548 6.860829 5.973350 7.156317 6.734768 46 H 4.603706 5.599316 4.486685 6.028719 3.895719 47 H 2.682229 8.976408 7.756496 9.187158 8.239297 48 H 2.681788 8.072929 6.699106 8.360054 6.153278 36 37 38 39 40 36 H 0.000000 37 H 1.771358 0.000000 38 H 4.019162 4.842302 0.000000 39 H 3.207467 4.745125 2.433074 0.000000 40 H 4.944058 6.147065 6.085509 4.957044 0.000000 41 H 4.554001 6.319389 4.794180 2.498931 4.304754 42 H 6.463583 7.227963 4.527906 5.371041 4.742137 43 H 6.825157 5.582633 6.723817 8.406583 9.392286 44 H 7.344063 8.395840 3.694200 4.726214 7.243992 45 H 8.025327 6.740820 7.516390 9.380882 11.229362 46 H 5.592473 4.993030 4.381362 6.070075 9.527507 47 H 9.770436 8.552907 8.869926 10.822268 13.332136 48 H 7.909957 7.270380 6.447419 8.135494 11.954164 41 42 43 44 45 41 H 0.000000 42 H 6.258743 0.000000 43 H 10.537877 7.696255 0.000000 44 H 5.900684 4.174038 9.355807 0.000000 45 H 11.719325 9.281456 2.262781 10.123817 0.000000 46 H 8.538342 7.979580 4.802790 7.385306 4.302582 47 H 13.270711 11.149900 4.710427 11.264084 2.453514 48 H 10.581268 10.112995 6.352399 8.898324 4.963440 46 47 48 46 H 0.000000 47 H 4.961784 0.000000 48 H 2.478403 4.310610 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2691060 0.0621325 0.0589251 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.5421347677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000183 -0.000387 0.000769 Rot= 1.000000 0.000037 -0.000023 0.000018 Ang= 0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42367692. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2058 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 4.08D-15 for 1637 727. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -1795.44400594 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002741 0.000001827 0.000017608 2 9 -0.000038175 -0.000000603 0.000039119 3 9 0.000072108 0.000011828 0.000014690 4 8 0.000041260 -0.000013974 0.000045939 5 7 -0.000081749 -0.000078133 -0.000170959 6 7 -0.000069942 0.000035560 0.000023129 7 7 0.000047547 0.000049236 0.000020533 8 7 0.000062093 -0.000061880 0.000052584 9 7 0.000022669 0.000038319 -0.000019186 10 6 0.000017025 0.000096387 -0.000071887 11 6 0.000012912 -0.000087782 0.000060787 12 6 0.000057933 0.000046042 0.000082757 13 6 -0.000032128 -0.000039242 -0.000010243 14 6 0.000003681 -0.000041371 -0.000057505 15 6 -0.000015985 -0.000025191 -0.000016872 16 6 -0.000098279 -0.000001958 -0.000037164 17 6 -0.000059433 0.000007108 -0.000050826 18 6 -0.000003940 -0.000048631 0.000043787 19 6 0.000101224 -0.000000673 0.000093128 20 6 0.000040372 0.000013047 0.000010978 21 6 -0.000033400 0.000075067 0.000160587 22 6 0.000041797 0.000012787 -0.000028681 23 6 -0.000106237 -0.000002455 -0.000068759 24 6 0.000046859 -0.000012223 0.000056223 25 6 -0.000023042 -0.000015201 -0.000050060 26 6 0.000041901 0.000000237 0.000046801 27 6 0.000045218 0.000055641 -0.000184392 28 6 0.000005128 -0.000035496 0.000095730 29 6 -0.000062598 0.000000353 -0.000024434 30 6 -0.000016254 0.000039456 -0.000060630 31 6 -0.000070095 -0.000074166 0.000050391 32 1 0.000060061 0.000036069 -0.000038015 33 1 -0.000006494 0.000017440 0.000031516 34 1 -0.000000234 0.000002500 -0.000043022 35 1 -0.000003005 -0.000006475 -0.000002660 36 1 0.000016802 0.000000346 0.000005377 37 1 -0.000018854 0.000016831 -0.000003289 38 1 -0.000011251 0.000016919 0.000001427 39 1 -0.000008125 0.000001852 0.000011945 40 1 -0.000017465 -0.000006877 0.000001150 41 1 -0.000016685 0.000004099 -0.000016357 42 1 -0.000003342 -0.000022737 -0.000014222 43 1 0.000017820 -0.000014061 -0.000000561 44 1 0.000008113 -0.000014545 -0.000001390 45 1 0.000007341 0.000014251 -0.000003657 46 1 0.000043017 0.000008268 0.000011949 47 1 -0.000003104 -0.000008459 0.000021067 48 1 -0.000015808 0.000010661 -0.000024432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000184392 RMS 0.000047389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000161934 RMS 0.000031061 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= -3.71D-06 DEPred=-3.73D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 6.3217D-01 5.7776D-02 Trust test= 9.95D-01 RLast= 1.93D-02 DXMaxT set to 3.76D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00241 0.00340 0.00476 0.00632 0.00714 Eigenvalues --- 0.00939 0.01073 0.01170 0.01461 0.01532 Eigenvalues --- 0.01580 0.01649 0.01662 0.01731 0.01743 Eigenvalues --- 0.01902 0.02013 0.02020 0.02085 0.02091 Eigenvalues --- 0.02112 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 0.03242 0.03786 0.04760 Eigenvalues --- 0.04904 0.05083 0.05465 0.05508 0.05614 Eigenvalues --- 0.05800 0.06682 0.07578 0.09367 0.12857 Eigenvalues --- 0.14881 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16012 0.16020 0.16044 0.16132 0.17025 Eigenvalues --- 0.17270 0.18541 0.18948 0.21923 0.22311 Eigenvalues --- 0.22625 0.23046 0.23196 0.23583 0.23899 Eigenvalues --- 0.24091 0.24427 0.24708 0.24886 0.24957 Eigenvalues --- 0.24999 0.25000 0.25011 0.25078 0.25442 Eigenvalues --- 0.25918 0.26745 0.27652 0.28183 0.28970 Eigenvalues --- 0.30370 0.30979 0.31849 0.32962 0.34418 Eigenvalues --- 0.34520 0.34608 0.34654 0.34802 0.35033 Eigenvalues --- 0.35257 0.35363 0.35432 0.35438 0.35534 Eigenvalues --- 0.35591 0.35625 0.35659 0.35870 0.35997 Eigenvalues --- 0.36045 0.38428 0.40616 0.41121 0.41810 Eigenvalues --- 0.42366 0.42432 0.43424 0.44701 0.45180 Eigenvalues --- 0.45758 0.46117 0.46519 0.46857 0.46977 Eigenvalues --- 0.47091 0.47567 0.47866 0.48463 0.50770 Eigenvalues --- 0.51496 0.52179 0.53739 0.54823 0.58883 Eigenvalues --- 0.61334 0.64465 1.25209 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.91206145D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55515 -0.21747 -0.21551 -0.05930 0.00086 RFO-DIIS coefs: -0.02590 -0.03783 Iteration 1 RMS(Cart)= 0.00296997 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000575 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33780 0.00003 -0.00071 0.00049 -0.00023 3.33757 R2 3.25760 0.00002 -0.00011 0.00020 0.00009 3.25769 R3 2.57272 0.00003 -0.00025 0.00023 -0.00002 2.57270 R4 2.55007 -0.00007 0.00038 -0.00041 -0.00003 2.55003 R5 2.67608 -0.00002 0.00045 -0.00037 0.00008 2.67616 R6 1.84888 0.00002 0.00011 -0.00005 0.00006 1.84894 R7 2.57555 0.00000 0.00022 -0.00016 0.00006 2.57562 R8 2.75633 -0.00003 0.00042 -0.00042 -0.00001 2.75633 R9 2.54530 0.00005 -0.00037 0.00034 -0.00003 2.54527 R10 2.45688 -0.00000 0.00026 -0.00020 0.00007 2.45694 R11 2.61736 0.00006 -0.00009 0.00012 0.00002 2.61738 R12 2.50765 -0.00003 -0.00003 -0.00002 -0.00005 2.50759 R13 2.50993 -0.00005 0.00034 -0.00037 -0.00003 2.50990 R14 2.56823 0.00005 -0.00008 0.00011 0.00003 2.56825 R15 2.20057 0.00004 -0.00002 0.00002 -0.00000 2.20057 R16 2.97070 0.00012 -0.00021 0.00054 0.00033 2.97102 R17 2.93936 0.00003 -0.00012 0.00006 -0.00006 2.93930 R18 2.91443 0.00016 -0.00036 0.00080 0.00044 2.91487 R19 2.90983 0.00006 -0.00005 0.00025 0.00021 2.91004 R20 2.85851 0.00003 0.00018 -0.00002 0.00016 2.85867 R21 2.06565 -0.00008 0.00008 -0.00020 -0.00012 2.06553 R22 2.06315 0.00000 -0.00000 0.00003 0.00003 2.06318 R23 2.05806 -0.00004 0.00010 -0.00018 -0.00008 2.05798 R24 2.64281 0.00008 0.00010 0.00015 0.00024 2.64306 R25 2.64657 0.00006 -0.00023 0.00024 0.00001 2.64658 R26 2.06116 -0.00001 -0.00004 -0.00001 -0.00005 2.06112 R27 2.06481 -0.00002 0.00005 -0.00009 -0.00004 2.06477 R28 2.06597 -0.00002 0.00003 -0.00008 -0.00004 2.06593 R29 2.62263 -0.00006 0.00007 -0.00018 -0.00011 2.62251 R30 2.63616 -0.00002 0.00016 -0.00013 0.00004 2.63619 R31 2.04671 -0.00001 0.00002 -0.00004 -0.00002 2.04669 R32 2.59826 -0.00003 0.00008 -0.00011 -0.00003 2.59823 R33 2.78573 0.00005 -0.00003 0.00019 0.00016 2.78589 R34 2.62573 0.00006 -0.00008 0.00019 0.00011 2.62583 R35 2.04654 0.00001 -0.00002 0.00005 0.00003 2.04657 R36 2.62412 0.00000 -0.00014 0.00006 -0.00007 2.62404 R37 2.04806 0.00002 -0.00005 0.00009 0.00004 2.04810 R38 2.04227 -0.00001 0.00005 -0.00004 0.00001 2.04228 R39 2.04067 0.00001 -0.00001 0.00004 0.00003 2.04070 R40 2.65935 0.00003 0.00001 0.00003 0.00004 2.65939 R41 2.65800 0.00015 -0.00015 0.00043 0.00028 2.65828 R42 2.04319 -0.00001 0.00006 -0.00005 0.00001 2.04320 R43 2.62224 -0.00007 0.00000 -0.00016 -0.00015 2.62209 R44 2.04915 -0.00001 0.00003 -0.00001 0.00002 2.04917 R45 2.62420 -0.00008 0.00010 -0.00023 -0.00013 2.62406 R46 2.04696 -0.00004 0.00003 -0.00014 -0.00010 2.04686 R47 2.65818 0.00010 -0.00006 0.00024 0.00017 2.65836 R48 2.04913 0.00001 -0.00000 0.00004 0.00004 2.04917 R49 2.65591 0.00004 -0.00005 0.00009 0.00003 2.65594 R50 2.04936 0.00002 -0.00002 0.00009 0.00007 2.04943 R51 2.70519 -0.00007 0.00007 -0.00017 -0.00010 2.70509 A1 1.55801 0.00002 0.00024 -0.00010 0.00015 1.55816 A2 1.87579 -0.00001 -0.00019 -0.00011 -0.00030 1.87549 A3 2.10091 0.00003 0.00049 -0.00029 0.00020 2.10111 A4 1.90655 0.00005 -0.00013 0.00039 0.00026 1.90682 A5 2.27549 -0.00008 -0.00033 -0.00008 -0.00041 2.27508 A6 1.96233 0.00002 -0.00007 0.00017 0.00010 1.96243 A7 1.79294 -0.00003 0.00040 -0.00047 -0.00007 1.79286 A8 1.79297 0.00005 0.00035 -0.00003 0.00032 1.79329 A9 1.87068 -0.00002 -0.00003 0.00000 -0.00002 1.87065 A10 1.90408 -0.00000 0.00010 -0.00055 -0.00045 1.90363 A11 1.93022 0.00001 -0.00006 0.00018 0.00012 1.93034 A12 1.91950 -0.00001 0.00042 -0.00038 0.00004 1.91954 A13 1.91037 0.00003 -0.00002 0.00028 0.00026 1.91063 A14 1.92815 -0.00001 -0.00040 0.00044 0.00005 1.92820 A15 1.94551 0.00001 -0.00004 0.00019 0.00015 1.94566 A16 1.97969 -0.00000 0.00039 -0.00029 0.00010 1.97979 A17 1.85192 -0.00000 0.00018 -0.00021 -0.00003 1.85189 A18 1.91830 0.00000 0.00006 0.00004 0.00011 1.91841 A19 1.89465 0.00000 -0.00040 0.00036 -0.00004 1.89461 A20 1.86923 -0.00001 -0.00022 -0.00009 -0.00031 1.86892 A21 1.95470 -0.00001 0.00024 -0.00047 -0.00023 1.95448 A22 1.88888 0.00000 0.00005 0.00000 0.00005 1.88893 A23 1.87333 -0.00001 -0.00039 0.00020 -0.00019 1.87314 A24 1.89702 0.00002 0.00031 0.00003 0.00035 1.89736 A25 1.94248 -0.00001 -0.00022 0.00014 -0.00008 1.94240 A26 1.90628 -0.00000 0.00001 0.00009 0.00010 1.90638 A27 2.14532 0.00006 -0.00055 0.00056 0.00000 2.14532 A28 2.11005 -0.00002 0.00034 -0.00028 0.00006 2.11011 A29 2.02780 -0.00004 0.00022 -0.00027 -0.00006 2.02775 A30 1.92866 0.00001 0.00008 -0.00003 0.00005 1.92871 A31 1.93240 0.00000 0.00000 0.00001 0.00002 1.93242 A32 1.91793 -0.00001 0.00005 -0.00010 -0.00005 1.91788 A33 1.89901 -0.00000 -0.00007 0.00009 0.00002 1.89903 A34 1.89545 0.00000 -0.00006 0.00010 0.00004 1.89549 A35 1.88950 -0.00000 -0.00000 -0.00007 -0.00008 1.88943 A36 1.97879 -0.00003 -0.00002 -0.00010 -0.00012 1.97867 A37 2.10648 0.00004 0.00007 0.00017 0.00024 2.10671 A38 2.19727 -0.00001 -0.00006 -0.00005 -0.00011 2.19716 A39 2.08111 0.00005 -0.00011 0.00026 0.00015 2.08126 A40 2.04082 -0.00007 0.00028 -0.00041 -0.00013 2.04068 A41 2.16126 0.00002 -0.00017 0.00015 -0.00002 2.16124 A42 2.13333 0.00002 -0.00008 0.00014 0.00005 2.13339 A43 2.05967 -0.00001 0.00026 -0.00030 -0.00004 2.05963 A44 2.09016 -0.00001 -0.00017 0.00016 -0.00001 2.09015 A45 1.99872 -0.00000 0.00005 -0.00005 -0.00000 1.99871 A46 2.07721 0.00008 -0.00000 0.00026 0.00026 2.07747 A47 2.20725 -0.00007 -0.00004 -0.00021 -0.00026 2.20700 A48 2.04631 0.00001 -0.00008 0.00008 0.00001 2.04631 A49 2.11138 0.00001 -0.00003 0.00011 0.00008 2.11145 A50 2.12550 -0.00002 0.00011 -0.00019 -0.00008 2.12542 A51 2.06719 0.00000 -0.00011 0.00008 -0.00004 2.06716 A52 2.12062 0.00001 -0.00011 0.00015 0.00004 2.12066 A53 2.09538 -0.00001 0.00022 -0.00022 -0.00000 2.09537 A54 1.92932 -0.00006 -0.00012 -0.00024 -0.00036 1.92896 A55 2.14365 0.00002 0.00010 0.00004 0.00014 2.14379 A56 2.21020 0.00004 0.00002 0.00019 0.00022 2.21041 A57 1.92690 -0.00000 -0.00020 0.00008 -0.00012 1.92678 A58 2.10441 0.00001 0.00003 0.00008 0.00011 2.10452 A59 2.25186 -0.00001 0.00017 -0.00016 0.00001 2.25187 A60 2.06861 0.00000 -0.00016 0.00011 -0.00005 2.06856 A61 2.08410 -0.00000 -0.00007 0.00007 0.00000 2.08411 A62 2.13047 -0.00000 0.00022 -0.00018 0.00005 2.13052 A63 2.12473 -0.00009 0.00010 -0.00041 -0.00031 2.12442 A64 2.08903 0.00006 0.00002 0.00019 0.00021 2.08925 A65 2.06942 0.00003 -0.00011 0.00021 0.00010 2.06952 A66 2.00297 -0.00001 -0.00050 0.00034 -0.00016 2.00282 A67 2.12324 -0.00002 0.00025 -0.00029 -0.00004 2.12320 A68 2.15696 0.00002 0.00025 -0.00005 0.00019 2.15716 A69 2.11127 -0.00002 0.00005 -0.00011 -0.00006 2.11121 A70 2.10048 0.00002 0.00002 0.00008 0.00010 2.10058 A71 2.07142 0.00000 -0.00007 0.00003 -0.00004 2.07138 A72 2.11152 -0.00001 0.00008 -0.00012 -0.00004 2.11148 A73 2.07525 0.00002 0.00008 0.00002 0.00010 2.07535 A74 2.09641 -0.00001 -0.00016 0.00010 -0.00006 2.09635 A75 2.09267 -0.00003 0.00007 -0.00013 -0.00006 2.09262 A76 2.09781 -0.00001 -0.00005 -0.00002 -0.00008 2.09773 A77 2.09270 0.00004 -0.00002 0.00015 0.00013 2.09283 A78 2.09236 -0.00004 0.00003 -0.00014 -0.00010 2.09226 A79 2.09867 0.00000 -0.00005 0.00001 -0.00004 2.09863 A80 2.09215 0.00004 0.00002 0.00012 0.00014 2.09230 A81 2.08911 0.00007 -0.00012 0.00028 0.00016 2.08928 A82 2.09649 -0.00004 0.00012 -0.00021 -0.00010 2.09639 A83 2.09758 -0.00003 0.00000 -0.00006 -0.00006 2.09752 A84 3.14119 0.00003 -0.00020 0.00210 0.00190 3.14309 A85 3.14179 -0.00004 0.00044 -0.00288 -0.00244 3.13935 D1 0.00684 -0.00001 0.00017 -0.00060 -0.00044 0.00640 D2 3.11192 -0.00000 -0.00031 0.00012 -0.00019 3.11173 D3 -0.00375 0.00000 0.00014 0.00006 0.00020 -0.00355 D4 3.13257 0.00001 0.00012 0.00050 0.00062 3.13319 D5 -2.79716 0.00001 -0.00298 0.00098 -0.00200 -2.79915 D6 -0.71941 -0.00001 -0.00244 0.00023 -0.00221 -0.72162 D7 1.40471 -0.00002 -0.00290 0.00054 -0.00237 1.40235 D8 3.11954 -0.00000 0.00136 -0.00005 0.00131 3.12085 D9 -0.00127 -0.00003 0.00003 -0.00120 -0.00117 -0.00244 D10 -0.99002 -0.00002 0.00268 -0.00021 0.00248 -0.98755 D11 1.10077 0.00001 0.00325 -0.00045 0.00280 1.10358 D12 -3.12700 0.00000 0.00307 -0.00023 0.00285 -3.12415 D13 2.12580 0.00002 0.00433 0.00122 0.00556 2.13136 D14 -2.06658 0.00004 0.00490 0.00098 0.00588 -2.06070 D15 -0.01117 0.00004 0.00472 0.00120 0.00592 -0.00525 D16 -0.00347 0.00002 0.00011 0.00064 0.00075 -0.00272 D17 -3.13789 0.00001 -0.00022 0.00035 0.00012 -3.13776 D18 -3.12152 -0.00002 -0.00140 -0.00066 -0.00206 -3.12358 D19 0.02725 -0.00003 -0.00174 -0.00095 -0.00269 0.02456 D20 -0.00791 0.00001 -0.00043 0.00098 0.00055 -0.00736 D21 -3.11074 0.00001 0.00007 0.00020 0.00027 -3.11047 D22 0.00502 -0.00001 0.00055 -0.00095 -0.00039 0.00463 D23 -3.13346 -0.00001 0.00003 -0.00046 -0.00044 -3.13390 D24 0.00568 0.00003 -0.00017 0.00143 0.00125 0.00693 D25 -3.14015 0.00001 0.00011 0.00037 0.00048 -3.13967 D26 0.00644 0.00000 -0.00020 0.00022 0.00002 0.00646 D27 3.14052 0.00002 0.00015 0.00052 0.00067 3.14120 D28 -0.00770 -0.00002 0.00024 -0.00107 -0.00083 -0.00853 D29 3.13821 -0.00000 -0.00005 0.00001 -0.00004 3.13817 D30 -0.92755 -0.00002 -0.00115 -0.00001 -0.00116 -0.92870 D31 1.24883 -0.00001 -0.00080 -0.00002 -0.00082 1.24802 D32 -2.98706 -0.00002 -0.00075 -0.00042 -0.00117 -2.98823 D33 -2.99533 -0.00000 -0.00149 0.00086 -0.00063 -2.99595 D34 -0.81894 0.00001 -0.00114 0.00085 -0.00029 -0.81923 D35 1.22834 -0.00000 -0.00109 0.00045 -0.00064 1.22770 D36 1.16650 -0.00000 -0.00125 0.00037 -0.00088 1.16562 D37 -2.94031 0.00001 -0.00090 0.00036 -0.00054 -2.94085 D38 -0.89302 -0.00000 -0.00085 -0.00004 -0.00089 -0.89391 D39 1.14606 0.00003 -0.00033 0.00050 0.00016 1.14622 D40 -0.93997 0.00002 -0.00075 0.00076 0.00002 -0.93995 D41 -3.04003 0.00001 -0.00082 0.00053 -0.00029 -3.04032 D42 -3.09003 0.00000 -0.00006 -0.00004 -0.00011 -3.09014 D43 1.10712 -0.00001 -0.00048 0.00022 -0.00025 1.10687 D44 -0.99294 -0.00002 -0.00055 -0.00000 -0.00056 -0.99349 D45 -0.97932 0.00002 -0.00007 0.00035 0.00028 -0.97904 D46 -3.06535 0.00001 -0.00048 0.00061 0.00013 -3.06522 D47 1.11778 0.00000 -0.00056 0.00039 -0.00017 1.11760 D48 -3.10421 0.00002 -0.00058 0.00089 0.00031 -3.10390 D49 0.04229 0.00001 -0.00066 0.00030 -0.00036 0.04193 D50 1.12181 0.00002 -0.00050 0.00061 0.00011 1.12192 D51 -2.01488 0.00001 -0.00058 0.00002 -0.00056 -2.01544 D52 -0.99433 0.00002 -0.00076 0.00061 -0.00014 -0.99447 D53 2.15217 0.00001 -0.00083 0.00002 -0.00081 2.15136 D54 1.12757 0.00000 0.00024 0.00069 0.00093 1.12850 D55 -0.97771 -0.00000 0.00028 0.00058 0.00086 -0.97686 D56 -3.06415 0.00001 0.00024 0.00073 0.00097 -3.06318 D57 -1.08280 -0.00000 -0.00028 0.00089 0.00061 -1.08219 D58 3.09510 -0.00001 -0.00024 0.00078 0.00054 3.09564 D59 1.00866 0.00000 -0.00027 0.00093 0.00066 1.00932 D60 -3.12198 0.00001 0.00019 0.00076 0.00095 -3.12103 D61 1.05592 -0.00000 0.00023 0.00065 0.00088 1.05680 D62 -1.03052 0.00001 0.00019 0.00080 0.00100 -1.02952 D63 1.96170 -0.00001 -0.00067 -0.00016 -0.00083 1.96086 D64 -1.22127 -0.00000 -0.00121 0.00066 -0.00055 -1.22182 D65 -2.13049 0.00000 -0.00039 -0.00008 -0.00048 -2.13097 D66 0.96973 0.00001 -0.00093 0.00073 -0.00020 0.96953 D67 -0.07546 0.00000 -0.00097 0.00032 -0.00065 -0.07611 D68 3.02476 0.00000 -0.00150 0.00113 -0.00037 3.02439 D69 -0.00112 0.00000 -0.00018 -0.00023 -0.00041 -0.00153 D70 3.14145 -0.00001 -0.00021 -0.00021 -0.00042 3.14103 D71 3.13579 0.00002 -0.00011 0.00033 0.00023 3.13602 D72 -0.00483 0.00001 -0.00014 0.00035 0.00022 -0.00462 D73 3.14139 0.00001 0.00013 0.00027 0.00040 -3.14139 D74 0.00735 0.00001 0.00026 0.00004 0.00031 0.00765 D75 0.00439 -0.00001 0.00006 -0.00029 -0.00022 0.00417 D76 -3.12966 -0.00001 0.00019 -0.00051 -0.00032 -3.12998 D77 -3.13873 -0.00001 0.00008 -0.00017 -0.00009 -3.13882 D78 0.00299 -0.00001 0.00000 -0.00009 -0.00009 0.00290 D79 0.00191 -0.00000 0.00011 -0.00019 -0.00008 0.00183 D80 -3.13956 0.00000 0.00003 -0.00011 -0.00008 -3.13963 D81 -0.00115 0.00000 0.00003 0.00006 0.00009 -0.00105 D82 -3.14132 0.00000 -0.00000 0.00003 0.00002 -3.14130 D83 3.13277 0.00000 -0.00010 0.00029 0.00019 3.13296 D84 -0.00740 0.00000 -0.00014 0.00025 0.00012 -0.00728 D85 0.00026 0.00000 -0.00042 0.00047 0.00005 0.00032 D86 -3.13548 -0.00000 -0.00039 -0.00002 -0.00041 -3.13590 D87 3.13848 0.00000 0.00016 -0.00005 0.00010 3.13858 D88 0.00273 -0.00001 0.00018 -0.00055 -0.00037 0.00236 D89 -3.05547 -0.00003 -0.00206 -0.00184 -0.00390 -3.05937 D90 0.08663 -0.00003 -0.00201 -0.00178 -0.00379 0.08284 D91 0.08963 -0.00002 -0.00266 -0.00129 -0.00395 0.08569 D92 -3.05144 -0.00002 -0.00261 -0.00123 -0.00384 -3.05528 D93 -3.14133 -0.00000 0.00013 -0.00008 0.00005 -3.14128 D94 0.00170 -0.00000 -0.00000 -0.00006 -0.00007 0.00163 D95 0.00014 -0.00000 0.00020 -0.00016 0.00004 0.00018 D96 -3.14002 -0.00001 0.00007 -0.00014 -0.00007 -3.14009 D97 3.14098 0.00000 -0.00019 0.00014 -0.00005 3.14093 D98 -0.00206 0.00000 -0.00006 0.00012 0.00006 -0.00200 D99 -0.00201 0.00000 -0.00016 0.00018 0.00002 -0.00200 D100 3.13814 0.00000 -0.00003 0.00016 0.00013 3.13827 D101 -3.13705 -0.00000 -0.00011 -0.00011 -0.00022 -3.13727 D102 0.01089 -0.00001 -0.00025 -0.00026 -0.00051 0.01038 D103 0.00403 -0.00000 -0.00016 -0.00016 -0.00033 0.00371 D104 -3.13121 -0.00001 -0.00030 -0.00032 -0.00061 -3.13183 D105 3.13804 0.00000 0.00010 0.00008 0.00018 3.13823 D106 -0.00157 0.00000 0.00008 0.00004 0.00012 -0.00145 D107 -0.00305 0.00000 0.00015 0.00014 0.00029 -0.00276 D108 3.14053 0.00000 0.00013 0.00010 0.00022 3.14075 D109 -0.00231 0.00000 0.00007 0.00005 0.00012 -0.00219 D110 -3.14074 -0.00000 -0.00002 0.00001 -0.00001 -3.14075 D111 3.13304 0.00001 0.00021 0.00020 0.00041 3.13344 D112 -0.00539 0.00000 0.00011 0.00016 0.00028 -0.00512 D113 0.00036 -0.00000 -0.00004 0.00000 -0.00004 0.00032 D114 -3.14005 -0.00000 -0.00006 -0.00003 -0.00009 -3.14013 D115 3.13995 0.00000 -0.00002 0.00004 0.00002 3.13997 D116 -0.00046 -0.00000 -0.00004 0.00001 -0.00002 -0.00048 D117 -0.00046 0.00000 0.00004 0.00009 0.00013 -0.00033 D118 -3.14096 0.00000 -0.00002 0.00006 0.00004 -3.14092 D119 3.13798 0.00000 0.00013 0.00013 0.00026 3.13824 D120 -0.00252 0.00000 0.00008 0.00009 0.00017 -0.00235 D121 0.00142 -0.00000 -0.00005 -0.00012 -0.00017 0.00125 D122 -3.14126 -0.00000 0.00000 -0.00008 -0.00008 -3.14134 D123 -3.14135 -0.00000 -0.00003 -0.00009 -0.00012 -3.14147 D124 -0.00084 -0.00000 0.00002 -0.00005 -0.00004 -0.00088 Item Value Threshold Converged? Maximum Force 0.000162 0.000002 NO RMS Force 0.000031 0.000001 NO Maximum Displacement 0.016944 0.000006 NO RMS Displacement 0.002969 0.000004 NO Predicted change in Energy=-9.229522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764946 -1.771580 2.577730 2 9 0 -3.577864 -1.138407 1.744869 3 9 0 -7.048867 -1.132493 -1.419652 4 8 0 -0.881889 0.270393 -1.279581 5 7 0 -2.121784 2.066576 0.705462 6 7 0 1.551580 -1.020903 0.243390 7 7 0 -1.796866 2.768927 -0.416495 8 7 0 -3.448123 3.819599 0.718191 9 7 0 8.665178 1.003871 -1.657261 10 6 0 -1.573751 -0.218595 -0.144795 11 6 0 -0.893185 -1.575298 0.265076 12 6 0 -1.443886 0.812187 1.012758 13 6 0 -3.058314 -0.468881 -0.480468 14 6 0 -0.817890 -2.550303 -0.924490 15 6 0 0.479971 -1.399392 0.874906 16 6 0 -3.987443 -0.911964 0.466426 17 6 0 -3.547209 -0.263140 -1.776647 18 6 0 2.666432 -0.990883 1.064724 19 6 0 -5.326796 -1.142518 0.185541 20 6 0 -4.884036 -0.480498 -2.110883 21 6 0 -3.106505 2.709360 1.362189 22 6 0 2.427149 -1.366820 2.365426 23 6 0 -5.751375 -0.916771 -1.118134 24 6 0 3.961263 -0.571507 0.498256 25 6 0 -2.623951 3.805181 -0.362355 26 6 0 5.147749 -0.613149 1.253884 27 6 0 4.025664 -0.115158 -0.830807 28 6 0 6.357266 -0.209800 0.706464 29 6 0 5.230466 0.290027 -1.389798 30 6 0 6.407724 0.246322 -0.623321 31 6 0 7.653177 0.662774 -1.192995 32 1 0 -1.532519 -2.014772 1.035032 33 1 0 -0.385524 1.026504 1.173792 34 1 0 -1.876302 0.427435 1.935248 35 1 0 -0.169043 -2.151265 -1.705122 36 1 0 -1.810966 -2.723119 -1.346119 37 1 0 -0.414641 -3.510883 -0.593048 38 1 0 -1.072318 1.227547 -1.349546 39 1 0 -2.850456 0.069514 -2.536186 40 1 0 -6.007109 -1.484118 0.955843 41 1 0 -5.249694 -0.317734 -3.118079 42 1 0 -3.529925 2.343722 2.286852 43 1 0 3.116656 -1.423579 3.194594 44 1 0 -2.624312 4.571269 -1.125333 45 1 0 5.132840 -0.968476 2.278283 46 1 0 3.115835 -0.081626 -1.417578 47 1 0 7.264087 -0.247836 1.299839 48 1 0 5.266157 0.641074 -2.415302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467053 0.000000 3 F 8.800179 4.697030 0.000000 4 O 4.664822 4.289557 6.326083 0.000000 5 N 5.154613 3.670484 6.247104 2.950255 0.000000 6 N 2.575161 5.345975 8.760470 3.147802 4.820751 7 N 6.012026 4.807359 6.618982 2.797279 1.362958 8 N 7.243557 5.064852 6.485287 4.813888 2.198279 9 N 9.383600 12.886269 15.860382 9.582647 11.093708 10 C 3.910678 2.904024 5.695381 1.416164 2.499057 11 C 2.852419 3.096476 6.397406 2.406796 3.868674 12 C 3.742182 2.982392 6.412036 2.421611 1.458585 13 C 5.066253 2.381244 4.152945 2.433502 2.951621 14 C 3.921393 4.091013 6.409403 2.843679 5.066799 15 C 1.766166 4.158242 7.875254 3.047074 4.337139 16 C 5.270839 1.361414 3.602532 3.753794 3.522716 17 C 6.311155 3.628789 3.625580 2.763271 3.690567 18 C 2.552318 6.282961 10.028919 4.435895 5.692463 19 C 6.574770 2.343136 2.354203 4.888773 4.565162 20 C 7.453924 4.123804 2.364190 4.155969 4.695681 21 C 6.045204 3.895373 6.167714 4.228052 1.346899 22 C 1.723898 6.041312 10.206694 5.188090 5.936032 23 C 7.540062 3.601396 1.349420 5.014710 5.039821 24 C 3.997603 7.662497 11.189997 5.227392 6.633693 25 C 7.157442 5.457967 6.714044 4.046085 2.101226 26 C 4.722658 8.755186 12.496998 6.599669 7.767097 27 C 4.999414 8.092885 11.136738 4.943088 6.701582 28 C 6.100396 10.032318 13.605004 7.521989 8.779304 29 C 6.319207 9.457973 12.361492 6.113381 7.848683 30 C 6.794085 10.355567 13.550465 7.319133 8.822215 31 C 8.221446 11.747833 14.812982 8.544519 10.056076 32 H 2.778021 2.335663 6.101966 3.317036 4.136817 33 H 3.335250 3.899231 7.469094 2.614789 2.077422 34 H 3.496376 2.320219 6.359572 3.368775 2.063836 35 H 4.399922 4.954633 6.960702 2.560013 5.235867 36 H 4.789294 3.897108 5.474588 3.135080 5.219844 37 H 3.804002 4.593526 7.095982 3.871395 5.975660 38 H 5.271983 4.631513 6.426029 0.978418 2.455282 39 H 6.527856 4.507287 4.507563 2.344071 3.876532 40 H 6.969496 2.577461 2.617609 5.860316 5.269333 41 H 8.410220 5.207378 2.604902 4.775321 5.485273 42 H 5.955353 3.524381 6.181035 4.902063 2.135525 43 H 2.456048 6.855628 11.167536 6.235074 6.768916 44 H 8.088972 6.461247 7.224694 4.642990 3.142901 45 H 4.451196 8.728676 12.731678 7.097194 8.019656 46 H 4.934076 7.478200 10.218879 4.015565 6.046050 47 H 6.796590 10.887565 14.595852 8.560309 9.685265 48 H 7.142281 9.934299 12.481854 6.263046 8.145729 6 7 8 9 10 6 N 0.000000 7 N 5.100034 0.000000 8 N 6.975165 2.262316 0.000000 9 N 7.636457 10.682195 12.661089 0.000000 10 C 3.249935 3.008137 4.534868 10.421979 0.000000 11 C 2.506931 4.489261 5.986480 10.085128 1.572198 12 C 3.595130 2.448712 3.626054 10.457482 1.555411 13 C 4.698917 3.475449 4.469877 11.874095 1.542482 14 C 3.052441 5.432371 7.084644 10.153704 2.572181 15 C 1.300159 4.922051 6.533939 8.898605 2.579117 16 C 5.544582 4.373458 4.768852 12.971866 2.584620 17 C 5.536461 3.755948 4.785687 12.278517 2.561145 18 C 1.385059 6.020898 7.787722 6.882820 4.476440 19 C 6.879694 5.303042 5.332517 14.275092 3.879189 20 C 6.873993 4.791694 5.343814 13.637827 3.859026 21 C 6.071600 2.209619 1.328182 12.271850 3.632252 22 C 2.321490 6.533436 8.008193 7.791996 4.860744 23 C 7.429518 5.451129 5.577657 14.553918 4.345961 24 C 2.464445 6.719473 8.615637 5.408779 5.583408 25 C 6.410388 1.326960 1.359062 11.703357 4.164256 26 C 3.757632 7.902929 9.686344 4.843741 6.876812 27 C 2.845235 6.510872 8.587153 4.843588 5.642230 28 C 4.895605 8.753497 10.601031 3.519468 7.976575 29 C 4.233208 7.515029 9.603094 3.518289 6.935856 30 C 5.093052 8.586128 10.569091 2.595961 8.009311 31 C 6.490567 9.712988 11.698592 1.164490 9.328008 32 H 3.335586 5.006054 6.148969 10.970582 2.149405 33 H 2.968146 2.748988 4.169949 9.483174 2.168139 34 H 4.087841 3.319576 3.931746 11.151736 2.198970 35 H 2.834600 5.340286 7.230217 9.380866 2.853601 36 H 4.090329 5.570186 7.053285 11.123707 2.787847 37 H 3.281106 6.432552 8.040979 10.196013 3.519038 38 H 3.804972 1.942011 4.079059 9.744924 1.947868 39 H 5.319114 3.590261 5.001131 11.586862 2.726121 40 H 7.606309 6.139857 5.893581 15.109415 4.740002 41 H 7.619136 5.361721 5.922850 14.053622 4.728933 42 H 6.427918 3.239194 2.155366 12.886884 4.037944 43 H 3.364702 7.399985 8.758986 7.760097 5.882468 44 H 7.112233 2.106076 2.154589 11.851660 5.000793 45 H 4.119341 8.321709 9.949497 5.644119 7.170216 46 H 2.467377 5.767361 7.928848 5.659590 4.861168 47 H 5.860585 9.702964 11.473177 3.503465 8.955177 48 H 4.860956 7.642597 9.790837 3.501370 7.258001 11 12 13 14 15 11 C 0.000000 12 C 2.561715 0.000000 13 C 2.543183 2.545042 0.000000 14 C 1.539926 3.930794 3.090141 0.000000 15 C 1.512744 2.934503 3.901583 2.499373 0.000000 16 C 3.170959 3.121034 1.398646 3.829474 4.512453 17 C 3.596420 3.655281 1.400510 3.661485 4.953785 18 C 3.694842 4.488706 5.952548 4.304564 2.232381 19 C 4.455393 4.425172 2.458325 4.852243 5.853183 20 C 4.771861 4.823152 2.447784 4.714357 6.207405 21 C 4.945779 2.546698 3.674088 6.175007 5.475591 22 C 3.934406 4.643565 6.244655 4.770163 2.452389 23 C 5.094009 5.107294 2.803533 5.200499 6.560091 24 C 4.962624 5.603121 7.088223 5.364713 3.598146 25 C 5.686719 3.498786 4.297701 6.630990 6.184879 26 C 6.196480 6.748287 8.388580 6.639784 4.748679 27 C 5.246717 5.845911 7.101451 5.422059 4.138919 28 C 7.391106 7.873770 9.493634 7.721453 5.998841 29 C 6.611895 7.112799 8.372975 6.698254 5.527227 30 C 7.576993 8.040195 9.494093 7.753793 6.331770 31 C 8.954063 9.361850 10.794646 9.063936 7.744910 32 H 1.093031 2.828435 2.648504 2.153419 2.110556 33 H 2.802295 1.091785 3.480886 4.169326 2.592949 34 H 2.786922 1.089038 2.834823 4.262073 3.164435 35 H 2.176649 4.218311 3.560630 1.090697 2.764612 36 H 2.180771 4.265845 2.717870 1.092627 3.454504 37 H 2.170684 4.725134 4.031806 1.093242 2.722795 38 H 3.239604 2.427153 2.752698 3.810192 3.776056 39 H 3.792543 3.889089 2.135194 3.686778 4.988485 40 H 5.161171 5.108743 3.433523 5.621423 6.488138 41 H 5.657417 5.729285 3.432489 5.425595 7.067034 42 H 5.137966 2.884523 3.973816 6.451305 5.664253 43 H 4.968292 5.527894 7.248986 5.806636 3.511930 44 H 6.535313 4.482805 5.099737 7.349849 7.020421 45 H 6.382337 6.930054 8.657674 6.940542 4.878970 46 H 4.597241 5.243710 6.256857 4.670299 3.733600 47 H 8.329104 8.776950 10.477133 8.692948 6.894264 48 H 7.073488 7.536947 8.618144 7.030152 6.156018 16 17 18 19 20 16 C 0.000000 17 C 2.376164 0.000000 18 C 6.681186 6.871124 0.000000 19 C 1.387775 2.791132 8.042864 0.000000 20 C 2.762710 1.395014 8.206981 2.430611 0.000000 21 C 3.833071 4.345373 6.863460 4.599039 5.039548 22 C 6.705228 7.353083 1.374922 8.057659 8.618372 23 C 2.371140 2.391489 8.696542 1.389531 1.388583 24 C 7.956058 7.851588 1.474229 9.310848 9.222538 25 C 4.979704 4.404982 7.281960 5.664388 5.150959 26 C 9.173937 9.214604 2.517022 10.542186 10.581869 27 C 8.156445 7.633146 2.491474 9.463453 9.008597 28 C 10.371290 10.211137 3.789551 11.732801 11.592135 29 C 9.479462 8.803592 3.773551 10.769850 10.169406 30 C 10.516114 10.034461 4.286891 11.844074 11.412490 31 C 11.863284 11.253738 5.718348 13.177221 12.622650 32 H 2.750664 3.877207 4.322085 3.984847 4.845972 33 H 4.151126 4.512707 3.660079 5.486116 5.770334 34 H 2.899714 4.128800 4.837962 4.175181 5.122693 35 H 4.564172 3.870677 4.130188 5.585212 5.018691 36 H 3.361942 3.041611 5.372141 4.147933 3.880461 37 H 4.543322 4.664947 4.311800 5.508595 5.609148 38 H 4.046384 2.920557 4.972765 5.106299 4.245733 39 H 3.357338 1.083062 6.672860 3.874155 2.149149 40 H 2.155444 3.874067 8.688236 1.082996 3.416630 41 H 3.846435 2.168150 8.978531 3.405895 1.083809 42 H 3.758027 4.827841 7.141991 4.449508 5.399065 43 H 7.627115 8.394461 2.219521 8.968015 9.646169 44 H 5.870065 4.964620 7.982848 6.455166 5.621210 45 H 9.298687 9.606416 2.748890 10.668358 10.947178 46 H 7.395640 6.675181 2.681517 8.658724 8.039758 47 H 11.301883 11.240513 4.663242 12.671718 12.619986 48 H 9.815569 8.882619 4.640306 11.052432 10.216507 21 22 23 24 25 21 C 0.000000 22 C 6.945722 0.000000 23 C 5.127979 8.900898 0.000000 24 C 7.839886 2.544082 9.852272 0.000000 25 C 2.099461 7.726836 5.713914 7.953685 0.000000 26 C 8.898511 3.034009 11.158385 1.407287 9.084778 27 C 7.978406 3.786530 9.814052 1.406702 7.733426 28 C 9.925443 4.420030 12.265730 2.432080 9.895691 29 C 9.106684 4.970457 11.051289 2.432667 8.666246 30 C 10.026432 5.232572 12.224618 2.812818 9.711062 31 C 11.246699 6.640255 13.497502 4.244291 10.778870 32 H 4.990179 4.227145 4.862147 5.705504 6.084058 33 H 3.204877 3.880608 6.149927 4.680229 3.884759 34 H 2.654990 4.682318 5.113337 6.094260 4.152966 35 H 6.454669 4.891311 5.747257 4.940641 6.580946 36 H 6.206866 5.794543 4.340702 6.430379 6.651875 37 H 7.054113 4.628752 5.957001 5.383253 7.645853 38 H 3.699621 5.725210 5.152206 5.655786 3.166434 39 H 4.715048 7.344520 3.376235 7.484536 4.328054 40 H 5.115064 8.552040 2.165332 10.020513 6.415613 41 H 5.816301 9.492277 2.147164 9.898687 5.611325 42 H 1.080730 7.018620 5.211485 8.235019 3.158314 43 H 7.691985 1.079890 9.874130 2.951208 8.540866 44 H 3.144357 8.541871 6.316420 8.511991 1.081215 45 H 9.069317 2.736245 11.401950 2.167642 9.483068 46 H 7.364389 4.054273 8.911484 2.150617 7.011841 47 H 10.784158 5.077752 13.255048 3.414080 10.814949 48 H 9.415345 5.911596 11.202479 3.414956 8.745283 26 27 28 29 30 26 C 0.000000 27 C 2.419299 0.000000 28 C 1.387548 2.794374 0.000000 29 C 2.794929 1.388595 2.431835 0.000000 30 C 2.418703 2.418249 1.406742 1.405465 0.000000 31 C 3.727247 3.727628 2.459414 2.459105 1.431473 32 H 6.829233 6.163058 8.100283 7.545188 8.420815 33 H 5.771654 4.977990 6.871103 6.217213 7.070114 34 H 7.133328 6.540541 8.349109 7.847355 8.672033 35 H 6.276129 4.744020 7.223416 5.934142 7.083260 36 H 7.722415 6.413521 8.789191 7.659160 8.768516 37 H 6.538211 5.594979 7.644907 6.851932 7.788592 38 H 6.989653 5.297298 7.841675 6.372257 7.578999 39 H 8.877046 7.086851 9.766010 8.164811 9.455380 40 H 11.192777 10.282154 12.432370 11.616054 12.633932 41 H 11.283091 9.555360 12.221305 10.639083 11.934712 42 H 9.225624 8.535386 10.333182 9.720076 10.565276 43 H 2.923780 4.329216 4.262112 5.331163 5.310007 44 H 9.640736 8.140732 10.338416 8.949665 10.026706 45 H 1.084377 3.408876 2.131999 3.879199 3.394167 46 H 3.398220 1.083149 3.877481 2.147222 3.402194 47 H 2.148127 3.878742 1.084373 3.414536 2.162428 48 H 3.879436 2.149729 3.414664 1.084512 2.161064 31 32 33 34 35 31 C 0.000000 32 H 9.823969 0.000000 33 H 8.387770 3.253338 0.000000 34 H 10.032560 2.625443 1.777953 0.000000 35 H 8.328758 3.063681 4.293393 4.776686 0.000000 36 H 10.052747 2.499833 4.737247 4.549465 1.775334 37 H 9.103244 2.477628 4.869338 4.902967 1.773581 38 H 8.745155 4.051004 2.622850 3.475118 3.515496 39 H 10.605773 4.339909 4.555838 4.590295 3.579457 40 H 13.993929 4.506642 6.160596 4.655838 6.450491 41 H 13.082485 5.826290 6.624748 6.121369 5.583126 42 H 11.832020 4.955114 3.586255 2.555435 6.887401 43 H 6.647092 5.160237 4.727771 5.471914 5.944120 44 H 10.995803 7.016774 4.781580 5.205577 7.180318 45 H 4.589428 6.860570 5.970945 7.155021 6.736206 46 H 4.603481 5.599959 4.494738 6.035066 3.893136 47 H 2.682317 8.976216 7.756054 9.187298 8.240403 48 H 2.681859 8.073433 6.706091 8.365863 6.151659 36 37 38 39 40 36 H 0.000000 37 H 1.771273 0.000000 38 H 4.019127 4.843300 0.000000 39 H 3.208677 4.746391 2.431241 0.000000 40 H 4.943862 6.146750 6.084415 4.957065 0.000000 41 H 4.555280 6.320579 4.792293 2.498980 4.304762 42 H 6.467316 7.230160 4.528694 5.375444 4.749777 43 H 6.825565 5.583290 6.724968 8.406998 9.394613 44 H 7.342913 8.395663 3.693160 4.723075 7.241707 45 H 8.026924 6.744103 7.515827 9.380275 11.230013 46 H 5.590703 4.990382 4.388529 6.072130 9.530384 47 H 9.771627 8.555312 8.870831 10.822189 13.333092 48 H 7.908642 7.268482 6.454150 8.137611 11.956905 41 42 43 44 45 41 H 0.000000 42 H 6.265319 0.000000 43 H 10.538907 7.693738 0.000000 44 H 5.896271 4.174339 9.357280 0.000000 45 H 11.719266 9.274386 2.260916 10.121600 0.000000 46 H 8.539878 7.985690 4.803433 7.394871 4.302813 47 H 13.270930 11.144553 4.708890 11.264353 2.453342 48 H 10.582832 10.118317 6.352487 8.908981 4.963685 46 47 48 46 H 0.000000 47 H 4.961852 0.000000 48 H 2.478232 4.310935 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690656 0.0621092 0.0589180 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.3448500540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000020 -0.000043 -0.000145 Rot= 1.000000 -0.000072 0.000001 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= 42480507. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1639 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1003. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3171 599. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -1795.44400673 A.U. after 8 cycles NFock= 8 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 0.000009254 -0.000044729 0.000077526 2 9 0.000005614 0.000008097 0.000022978 3 9 0.000056573 0.000006885 0.000008961 4 8 -0.000008978 -0.000109308 0.000017201 5 7 0.000043767 -0.000079522 -0.000067246 6 7 -0.000026153 -0.000012938 -0.000020345 7 7 -0.000083077 -0.000042489 0.000041306 8 7 -0.000088915 0.000010963 0.000001703 9 7 0.000083339 -0.000058390 0.000011245 10 6 0.000076373 0.000069900 -0.000106751 11 6 -0.000004529 -0.000045588 0.000045708 12 6 0.000011522 0.000018113 0.000061086 13 6 -0.000008153 -0.000034953 0.000090504 14 6 0.000004187 0.000012745 -0.000000681 15 6 0.000016716 0.000055504 -0.000091711 16 6 -0.000015003 0.000016418 -0.000068041 17 6 -0.000032182 -0.000003694 -0.000030856 18 6 0.000007322 0.000001473 0.000008502 19 6 0.000049314 -0.000003138 0.000035116 20 6 0.000055100 0.000017635 -0.000001637 21 6 0.000011887 0.000107262 -0.000024825 22 6 -0.000012731 0.000002998 -0.000024260 23 6 -0.000106598 -0.000007763 -0.000020967 24 6 -0.000008801 0.000002395 0.000007954 25 6 0.000047946 0.000040426 0.000092456 26 6 -0.000010392 -0.000002389 0.000035412 27 6 0.000015551 -0.000001467 -0.000024850 28 6 0.000031334 -0.000011716 0.000008767 29 6 -0.000012288 0.000003308 -0.000034693 30 6 0.000051320 -0.000058663 0.000041142 31 6 -0.000148801 0.000129069 -0.000038122 32 1 0.000000682 0.000019357 -0.000023529 33 1 -0.000001780 -0.000019911 0.000013574 34 1 -0.000000118 -0.000006558 0.000002014 35 1 0.000005487 0.000005161 -0.000015519 36 1 0.000002614 0.000007196 0.000004485 37 1 -0.000002737 0.000007182 -0.000000094 38 1 0.000006938 0.000022559 -0.000004073 39 1 -0.000003552 -0.000004104 -0.000000951 40 1 -0.000005160 -0.000002015 -0.000003212 41 1 -0.000007572 0.000002994 -0.000003211 42 1 0.000006485 -0.000011291 -0.000016622 43 1 -0.000011969 -0.000015401 -0.000002904 44 1 -0.000003209 -0.000007701 0.000013727 45 1 0.000007160 0.000015757 -0.000019052 46 1 0.000001858 0.000003206 0.000005446 47 1 -0.000005289 -0.000003283 -0.000005705 48 1 -0.000000357 0.000000405 0.000003041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148801 RMS 0.000039830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135655 RMS 0.000025596 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= -7.91D-07 DEPred=-9.23D-07 R= 8.57D-01 Trust test= 8.57D-01 RLast= 1.57D-02 DXMaxT set to 3.76D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00205 0.00245 0.00348 0.00624 0.00707 Eigenvalues --- 0.00939 0.01062 0.01169 0.01459 0.01483 Eigenvalues --- 0.01581 0.01648 0.01697 0.01735 0.01898 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 0.02252 0.02337 0.02437 0.02446 Eigenvalues --- 0.02716 0.02919 0.03735 0.04037 0.04772 Eigenvalues --- 0.04915 0.05246 0.05506 0.05615 0.05671 Eigenvalues --- 0.05805 0.06666 0.07926 0.09360 0.12859 Eigenvalues --- 0.14728 0.15973 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16012 0.16028 0.16059 0.16128 0.17057 Eigenvalues --- 0.17337 0.18795 0.18990 0.21894 0.22278 Eigenvalues --- 0.22570 0.23031 0.23228 0.23598 0.24060 Eigenvalues --- 0.24094 0.24585 0.24786 0.24863 0.24954 Eigenvalues --- 0.25000 0.25002 0.25021 0.25087 0.25546 Eigenvalues --- 0.26356 0.26764 0.27566 0.28472 0.29358 Eigenvalues --- 0.30803 0.31757 0.32439 0.33287 0.34419 Eigenvalues --- 0.34520 0.34607 0.34651 0.34845 0.35081 Eigenvalues --- 0.35231 0.35426 0.35429 0.35447 0.35539 Eigenvalues --- 0.35577 0.35619 0.35647 0.35876 0.36016 Eigenvalues --- 0.36265 0.39029 0.40632 0.41117 0.41777 Eigenvalues --- 0.42395 0.42887 0.43318 0.44753 0.45076 Eigenvalues --- 0.46078 0.46112 0.46491 0.46809 0.46957 Eigenvalues --- 0.47130 0.47520 0.47798 0.48372 0.50934 Eigenvalues --- 0.51866 0.52173 0.53748 0.54869 0.59799 Eigenvalues --- 0.61608 0.64560 1.25504 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.05157555D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93918 0.74496 -0.43357 -0.25091 -0.03750 RFO-DIIS coefs: 0.05050 -0.01659 0.00393 Iteration 1 RMS(Cart)= 0.00205473 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000268 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 3.33757 0.00006 -0.00035 0.00028 -0.00007 3.33750 R2 3.25769 -0.00001 0.00009 -0.00003 0.00006 3.25775 R3 2.57270 0.00002 -0.00005 0.00007 0.00002 2.57272 R4 2.55003 -0.00006 0.00007 -0.00013 -0.00006 2.54998 R5 2.67616 -0.00004 0.00020 -0.00021 -0.00001 2.67615 R6 1.84894 0.00002 0.00008 -0.00004 0.00004 1.84898 R7 2.57562 -0.00007 0.00031 -0.00034 -0.00003 2.57559 R8 2.75633 0.00005 0.00022 -0.00016 0.00006 2.75639 R9 2.54527 0.00007 -0.00023 0.00026 0.00003 2.54530 R10 2.45694 -0.00002 0.00005 -0.00005 0.00000 2.45694 R11 2.61738 0.00001 -0.00005 0.00002 -0.00004 2.61734 R12 2.50759 0.00003 -0.00004 0.00005 0.00001 2.50760 R13 2.50990 -0.00002 0.00021 -0.00025 -0.00005 2.50986 R14 2.56825 -0.00002 -0.00008 0.00004 -0.00004 2.56821 R15 2.20057 0.00005 -0.00005 0.00005 -0.00001 2.20056 R16 2.97102 -0.00001 0.00024 -0.00018 0.00005 2.97108 R17 2.93930 0.00007 -0.00001 0.00003 0.00002 2.93932 R18 2.91487 0.00001 -0.00025 0.00034 0.00009 2.91496 R19 2.91004 -0.00002 0.00003 0.00000 0.00004 2.91007 R20 2.85867 -0.00003 0.00019 -0.00016 0.00004 2.85871 R21 2.06553 -0.00002 0.00007 -0.00008 -0.00001 2.06552 R22 2.06318 -0.00000 -0.00001 0.00002 0.00001 2.06319 R23 2.05798 0.00000 0.00009 -0.00010 -0.00000 2.05798 R24 2.64306 -0.00004 0.00004 0.00001 0.00005 2.64311 R25 2.64658 0.00003 -0.00016 0.00013 -0.00003 2.64655 R26 2.06112 0.00001 -0.00008 0.00006 -0.00002 2.06110 R27 2.06477 -0.00001 0.00004 -0.00005 -0.00001 2.06476 R28 2.06593 -0.00001 0.00002 -0.00003 -0.00001 2.06592 R29 2.62251 -0.00002 0.00000 -0.00006 -0.00005 2.62246 R30 2.63619 -0.00002 0.00009 -0.00007 0.00002 2.63621 R31 2.04669 -0.00000 0.00003 -0.00003 0.00000 2.04669 R32 2.59823 0.00000 -0.00000 0.00001 0.00001 2.59823 R33 2.78589 0.00000 0.00003 0.00004 0.00006 2.78595 R34 2.62583 0.00003 0.00001 0.00005 0.00006 2.62589 R35 2.04657 0.00000 -0.00001 0.00001 0.00001 2.04658 R36 2.62404 0.00002 -0.00007 0.00005 -0.00002 2.62402 R37 2.04810 0.00001 -0.00002 0.00003 0.00001 2.04811 R38 2.04228 -0.00002 0.00008 -0.00008 0.00000 2.04228 R39 2.04070 -0.00001 0.00001 -0.00002 -0.00000 2.04069 R40 2.65939 0.00002 -0.00006 0.00006 0.00000 2.65939 R41 2.65828 0.00002 -0.00004 0.00010 0.00007 2.65835 R42 2.04320 -0.00001 0.00009 -0.00009 -0.00000 2.04320 R43 2.62209 0.00001 -0.00004 0.00000 -0.00004 2.62205 R44 2.04917 -0.00002 0.00008 -0.00007 0.00001 2.04918 R45 2.62406 -0.00001 0.00003 -0.00007 -0.00004 2.62403 R46 2.04686 -0.00001 0.00001 -0.00003 -0.00003 2.04683 R47 2.65836 0.00001 -0.00002 0.00006 0.00004 2.65840 R48 2.04917 -0.00001 0.00003 -0.00001 0.00001 2.04918 R49 2.65594 0.00001 -0.00006 0.00005 -0.00001 2.65594 R50 2.04943 -0.00000 0.00002 0.00000 0.00002 2.04945 R51 2.70509 -0.00003 0.00008 -0.00010 -0.00002 2.70507 A1 1.55816 -0.00003 0.00021 -0.00020 0.00001 1.55817 A2 1.87549 0.00002 0.00018 -0.00030 -0.00012 1.87537 A3 2.10111 0.00009 0.00045 -0.00021 0.00024 2.10135 A4 1.90682 -0.00007 -0.00021 0.00019 -0.00003 1.90679 A5 2.27508 -0.00002 -0.00022 0.00004 -0.00018 2.27490 A6 1.96243 -0.00002 0.00015 -0.00011 0.00003 1.96246 A7 1.79286 0.00003 0.00069 -0.00067 0.00003 1.79289 A8 1.79329 -0.00007 0.00082 -0.00079 0.00003 1.79332 A9 1.87065 -0.00005 0.00026 -0.00033 -0.00007 1.87058 A10 1.90363 0.00008 0.00020 -0.00010 0.00010 1.90373 A11 1.93034 0.00000 -0.00018 0.00027 0.00009 1.93044 A12 1.91954 -0.00002 0.00040 -0.00040 -0.00000 1.91954 A13 1.91063 0.00002 -0.00019 0.00012 -0.00007 1.91056 A14 1.92820 -0.00004 -0.00046 0.00041 -0.00005 1.92815 A15 1.94566 -0.00001 -0.00006 0.00003 -0.00003 1.94563 A16 1.97979 0.00000 0.00046 -0.00044 0.00002 1.97981 A17 1.85189 -0.00000 0.00010 -0.00010 -0.00001 1.85188 A18 1.91841 -0.00000 0.00008 -0.00006 0.00002 1.91842 A19 1.89461 0.00001 -0.00030 0.00035 0.00005 1.89466 A20 1.86892 0.00001 -0.00033 0.00028 -0.00005 1.86887 A21 1.95448 0.00011 0.00028 -0.00019 0.00009 1.95457 A22 1.88893 -0.00000 0.00004 0.00010 0.00014 1.88907 A23 1.87314 -0.00005 -0.00029 0.00009 -0.00020 1.87294 A24 1.89736 -0.00003 0.00016 -0.00006 0.00010 1.89746 A25 1.94240 -0.00003 -0.00029 0.00013 -0.00015 1.94225 A26 1.90638 0.00001 0.00009 -0.00007 0.00002 1.90640 A27 2.14532 0.00001 -0.00038 0.00032 -0.00007 2.14526 A28 2.11011 -0.00000 0.00021 -0.00016 0.00006 2.11016 A29 2.02775 -0.00001 0.00017 -0.00016 0.00001 2.02776 A30 1.92871 0.00001 -0.00019 0.00015 -0.00004 1.92868 A31 1.93242 -0.00001 0.00005 -0.00007 -0.00002 1.93240 A32 1.91788 -0.00001 0.00010 -0.00011 -0.00001 1.91787 A33 1.89903 0.00000 0.00001 0.00002 0.00003 1.89906 A34 1.89549 0.00000 0.00003 0.00002 0.00005 1.89553 A35 1.88943 0.00001 0.00001 -0.00001 0.00000 1.88943 A36 1.97867 0.00002 -0.00017 0.00016 -0.00001 1.97866 A37 2.10671 -0.00002 0.00017 -0.00008 0.00009 2.10680 A38 2.19716 0.00000 -0.00002 -0.00006 -0.00008 2.19708 A39 2.08126 -0.00001 -0.00009 0.00010 0.00001 2.08127 A40 2.04068 -0.00001 0.00021 -0.00021 0.00001 2.04069 A41 2.16124 0.00002 -0.00012 0.00010 -0.00001 2.16123 A42 2.13339 0.00000 -0.00009 0.00009 -0.00000 2.13338 A43 2.05963 0.00000 0.00000 -0.00004 -0.00004 2.05959 A44 2.09015 -0.00001 0.00009 -0.00004 0.00004 2.09019 A45 1.99871 0.00000 0.00000 -0.00001 -0.00001 1.99871 A46 2.07747 -0.00001 0.00000 0.00002 0.00002 2.07749 A47 2.20700 0.00001 -0.00000 -0.00001 -0.00001 2.20698 A48 2.04631 0.00000 -0.00002 0.00003 0.00001 2.04632 A49 2.11145 0.00000 0.00001 0.00003 0.00005 2.11150 A50 2.12542 -0.00001 0.00001 -0.00007 -0.00006 2.12536 A51 2.06716 0.00000 -0.00002 0.00003 0.00000 2.06716 A52 2.12066 0.00000 -0.00002 0.00004 0.00002 2.12068 A53 2.09537 -0.00001 0.00004 -0.00007 -0.00003 2.09534 A54 1.92896 0.00008 -0.00035 0.00035 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0.00053 -0.00024 0.00029 1.05709 D62 -1.02952 -0.00000 0.00043 -0.00012 0.00031 -1.02921 D63 1.96086 0.00001 -0.00029 0.00002 -0.00027 1.96060 D64 -1.22182 0.00000 -0.00107 0.00071 -0.00036 -1.22218 D65 -2.13097 -0.00000 0.00005 -0.00033 -0.00028 -2.13125 D66 0.96953 -0.00001 -0.00073 0.00036 -0.00037 0.96917 D67 -0.07611 0.00001 -0.00045 0.00021 -0.00024 -0.07636 D68 3.02439 0.00000 -0.00123 0.00090 -0.00033 3.02406 D69 -0.00153 0.00001 0.00001 -0.00011 -0.00010 -0.00163 D70 3.14103 -0.00000 -0.00021 0.00011 -0.00010 3.14093 D71 3.13602 0.00001 0.00033 -0.00034 -0.00001 3.13600 D72 -0.00462 0.00000 0.00011 -0.00012 -0.00001 -0.00462 D73 -3.14139 0.00000 0.00008 0.00001 0.00009 -3.14130 D74 0.00765 0.00000 0.00017 -0.00008 0.00009 0.00774 D75 0.00417 -0.00000 -0.00023 0.00024 0.00000 0.00417 D76 -3.12998 0.00000 -0.00014 0.00015 0.00000 -3.12997 D77 -3.13882 -0.00001 -0.00015 0.00015 0.00000 -3.13882 D78 0.00290 -0.00001 -0.00016 0.00015 -0.00001 0.00289 D79 0.00183 -0.00000 0.00006 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0.00032 0.00001 3.14093 D98 -0.00200 0.00000 0.00001 -0.00003 -0.00002 -0.00202 D99 -0.00200 0.00000 -0.00017 0.00019 0.00002 -0.00197 D100 3.13827 -0.00000 0.00016 -0.00017 -0.00000 3.13826 D101 -3.13727 -0.00000 -0.00003 -0.00015 -0.00017 -3.13744 D102 0.01038 -0.00001 -0.00013 -0.00022 -0.00035 0.01003 D103 0.00371 -0.00000 -0.00017 -0.00000 -0.00017 0.00354 D104 -3.13183 -0.00000 -0.00027 -0.00007 -0.00034 -3.13217 D105 3.13823 0.00000 0.00001 0.00013 0.00014 3.13836 D106 -0.00145 0.00000 0.00000 0.00010 0.00010 -0.00134 D107 -0.00276 0.00000 0.00015 -0.00002 0.00013 -0.00263 D108 3.14075 0.00000 0.00014 -0.00004 0.00010 3.14084 D109 -0.00219 0.00000 0.00008 0.00004 0.00012 -0.00207 D110 -3.14075 -0.00000 -0.00002 -0.00000 -0.00002 -3.14077 D111 3.13344 0.00001 0.00018 0.00011 0.00029 3.13374 D112 -0.00512 0.00000 0.00008 0.00007 0.00016 -0.00496 D113 0.00032 -0.00000 -0.00004 -0.00001 -0.00005 0.00027 D114 -3.14013 0.00000 -0.00003 -0.00001 -0.00004 -3.14017 D115 3.13997 -0.00000 -0.00004 0.00002 -0.00002 3.13995 D116 -0.00048 0.00000 -0.00002 0.00002 -0.00000 -0.00049 D117 -0.00033 -0.00000 0.00002 -0.00006 -0.00004 -0.00037 D118 -3.14092 -0.00001 -0.00007 -0.00004 -0.00011 -3.14103 D119 3.13824 -0.00000 0.00012 -0.00002 0.00010 3.13834 D120 -0.00235 -0.00000 0.00003 -0.00000 0.00003 -0.00232 D121 0.00125 0.00000 -0.00004 0.00004 0.00000 0.00126 D122 -3.14134 0.00001 0.00005 0.00002 0.00008 -3.14126 D123 -3.14147 0.00000 -0.00005 0.00004 -0.00001 -3.14148 D124 -0.00088 0.00000 0.00004 0.00002 0.00006 -0.00082 Item Value Threshold Converged? Maximum Force 0.000136 0.000002 NO RMS Force 0.000026 0.000001 NO Maximum Displacement 0.011470 0.000006 NO RMS Displacement 0.002054 0.000004 NO Predicted change in Energy=-8.113605D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.765010 -1.771254 2.577444 2 9 0 -3.578257 -1.137547 1.744503 3 9 0 -7.048547 -1.132803 -1.420768 4 8 0 -0.881640 0.271050 -1.279458 5 7 0 -2.122976 2.066351 0.706265 6 7 0 1.551714 -1.020781 0.243104 7 7 0 -1.799661 2.768919 -0.416001 8 7 0 -3.448170 3.820207 0.722039 9 7 0 8.667292 1.000207 -1.655999 10 6 0 -1.573740 -0.218288 -0.144976 11 6 0 -0.893049 -1.575030 0.264664 12 6 0 -1.444388 0.812149 1.012954 13 6 0 -3.058233 -0.468810 -0.480999 14 6 0 -0.817614 -2.549764 -0.925140 15 6 0 0.480069 -1.399145 0.874635 16 6 0 -3.987570 -0.911565 0.465884 17 6 0 -3.546842 -0.263552 -1.777347 18 6 0 2.666533 -0.990615 1.064444 19 6 0 -5.326832 -1.142224 0.184795 20 6 0 -4.883602 -0.481047 -2.111793 21 6 0 -3.105968 2.709641 1.365115 22 6 0 2.427220 -1.366364 2.365197 23 6 0 -5.751149 -0.916948 -1.119080 24 6 0 3.961437 -0.571422 0.497923 25 6 0 -2.625838 3.805798 -0.359880 26 6 0 5.147363 -0.610111 1.254588 27 6 0 4.026443 -0.118283 -0.832246 28 6 0 6.356946 -0.207187 0.707055 29 6 0 5.231324 0.286481 -1.391326 30 6 0 6.408029 0.245656 -0.623849 31 6 0 7.653534 0.661791 -1.193618 32 1 0 -1.532364 -2.014698 1.034515 33 1 0 -0.386139 1.026833 1.174300 34 1 0 -1.876849 0.426799 1.935171 35 1 0 -0.168540 -2.150587 -1.705497 36 1 0 -1.810622 -2.722325 -1.347018 37 1 0 -0.414590 -3.510478 -0.593832 38 1 0 -1.073193 1.227971 -1.349844 39 1 0 -2.849895 0.068830 -2.536828 40 1 0 -6.007350 -1.483567 0.955036 41 1 0 -5.249073 -0.318658 -3.119124 42 1 0 -3.528047 2.343850 2.290331 43 1 0 3.116751 -1.423267 3.194335 44 1 0 -2.627159 4.572088 -1.122651 45 1 0 5.131959 -0.962622 2.279957 46 1 0 3.117023 -0.086964 -1.419746 47 1 0 7.263346 -0.242902 1.301230 48 1 0 5.267502 0.635004 -2.417687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467588 0.000000 3 F 8.800284 4.697008 0.000000 4 O 4.664564 4.289549 6.326256 0.000000 5 N 5.154511 3.668888 6.246608 2.950783 0.000000 6 N 2.575122 5.346441 8.760451 3.147735 4.821644 7 N 6.012604 4.805378 6.616933 2.797797 1.362944 8 N 7.242779 5.063761 6.487422 4.815556 2.198271 9 N 9.383448 12.887470 15.861673 9.584131 11.097155 10 C 3.910629 2.904007 5.695393 1.416158 2.499169 11 C 2.852475 3.097040 6.397375 2.406752 3.868771 12 C 3.742063 2.981589 6.411899 2.421699 1.458617 13 C 5.066322 2.381280 4.152911 2.433615 2.951498 14 C 3.921590 4.091760 6.409209 2.843700 5.066949 15 C 1.766130 4.158739 7.875270 3.046952 4.337494 16 C 5.271125 1.361422 3.602497 3.753878 3.521715 17 C 6.311057 3.628813 3.625560 2.763511 3.691093 18 C 2.552323 6.283428 10.028922 4.435674 5.693218 19 C 6.575028 2.343123 2.354193 4.888876 4.564162 20 C 7.453885 4.123825 2.364168 4.156216 4.695928 21 C 6.044223 3.894592 6.170045 4.229437 1.346915 22 C 1.723927 6.041802 10.206775 5.187793 5.936318 23 C 7.540190 3.601421 1.349389 5.014896 5.039405 24 C 3.997643 7.662992 11.190008 5.227259 6.634858 25 C 7.157460 5.456390 6.713838 4.047505 2.101241 26 C 4.722628 8.755264 12.496838 6.598994 7.766720 27 C 4.999524 8.093825 11.136922 4.943770 6.704849 28 C 6.100361 10.032453 13.604839 7.521441 8.779411 29 C 6.319286 9.458858 12.361654 6.114008 7.851979 30 C 6.794105 10.356073 13.550449 7.319136 8.823955 31 C 8.221459 11.748332 14.812946 8.544545 10.057957 32 H 2.778096 2.336484 6.102003 3.317010 4.136609 33 H 3.335153 3.898626 7.469008 2.614891 2.077560 34 H 3.496194 2.319120 6.359336 3.368759 2.063715 35 H 4.399886 4.955293 6.960708 2.560146 5.236315 36 H 4.789553 3.897891 5.474293 3.134943 5.219670 37 H 3.804386 4.594279 7.095530 3.871456 5.975773 38 H 5.272374 4.630983 6.425196 0.978440 2.456117 39 H 6.527574 4.507288 4.507570 2.344333 3.877648 40 H 6.969923 2.577495 2.617551 5.860422 5.268032 41 H 8.410120 5.207406 2.604871 4.775625 5.485832 42 H 5.953726 3.524283 6.184925 4.903404 2.135531 43 H 2.456081 6.856149 11.167669 6.234794 6.769243 44 H 8.089221 6.459496 7.223803 4.644390 3.142906 45 H 4.451137 8.728411 12.731420 7.096108 8.017809 46 H 4.934200 7.479504 10.219227 4.017109 6.050974 47 H 6.796539 10.887480 14.595598 8.559492 9.684507 48 H 7.142398 9.935452 12.482150 6.264182 8.150276 6 7 8 9 10 6 N 0.000000 7 N 5.101760 0.000000 8 N 6.975914 2.262283 0.000000 9 N 7.636913 10.687518 12.664592 0.000000 10 C 3.250086 3.007972 4.535928 10.423371 0.000000 11 C 2.506895 4.489448 5.987188 10.085679 1.572226 12 C 3.595681 2.448894 3.626043 10.459672 1.555420 13 C 4.699000 3.474350 4.471578 11.875461 1.542528 14 C 3.052261 5.432497 7.085870 10.153812 2.572190 15 C 1.300159 4.922973 6.534216 8.898968 2.579178 16 C 5.544837 4.371571 4.769301 12.973157 2.584639 17 C 5.536325 3.755234 4.788919 12.279939 2.561214 18 C 1.385038 6.022682 7.787865 6.882826 4.476505 19 C 6.879865 5.300843 5.333266 14.276346 3.879189 20 C 6.873874 4.790478 5.347135 13.639230 3.859094 21 C 6.071982 2.209599 1.328158 12.274321 3.633300 22 C 2.321469 6.534688 8.007540 7.791610 4.860733 23 C 7.429545 5.449238 5.579791 14.555247 4.346005 24 C 2.464472 6.721858 8.616200 5.408740 5.583565 25 C 6.411817 1.326966 1.359038 11.708376 4.164897 26 C 3.757718 7.903787 9.684757 4.842990 6.876447 27 C 2.845201 6.515572 8.590538 4.844282 5.643083 28 C 4.895655 8.754924 10.600020 3.518455 7.976331 29 C 4.233182 7.519874 9.606620 3.519280 6.936647 30 C 5.093061 8.589309 10.570406 2.595949 8.009569 31 C 6.490565 9.716356 11.700135 1.164485 9.328278 32 H 3.335526 5.005840 6.149315 10.970939 2.149419 33 H 2.969028 2.749902 4.169353 9.485564 2.168227 34 H 4.088230 3.319562 3.931406 11.153664 2.198868 35 H 2.834216 5.340870 7.231825 9.380932 2.853699 36 H 4.090115 5.569621 7.054593 11.123822 2.787691 37 H 3.281068 6.432796 8.041957 10.195836 3.519037 38 H 3.805851 1.942766 4.080797 9.747956 1.947798 39 H 5.318781 3.590457 5.005095 11.588310 2.726163 40 H 7.606606 6.137428 5.893531 15.110650 4.740027 41 H 7.618940 5.360825 5.926887 14.055083 4.729028 42 H 6.427741 3.239172 2.155354 12.888181 4.039132 43 H 3.364684 7.401354 8.758107 7.759347 5.882488 44 H 7.113962 2.106069 2.154592 11.857800 5.001324 45 H 4.119503 8.321054 9.945912 5.642963 7.169430 46 H 2.467241 5.773851 7.934418 5.660675 4.862668 47 H 5.860671 9.703506 11.470871 3.501655 8.954674 48 H 4.860917 7.648864 9.796241 3.503158 7.259195 11 12 13 14 15 11 C 0.000000 12 C 2.561744 0.000000 13 C 2.543179 2.545043 0.000000 14 C 1.539944 3.930841 3.089984 0.000000 15 C 1.512763 2.934703 3.901646 2.499418 0.000000 16 C 3.171236 3.120617 1.398674 3.829786 4.512716 17 C 3.596165 3.655574 1.400496 3.660835 4.953644 18 C 3.694835 4.489128 5.952614 4.304494 2.232386 19 C 4.455573 4.424793 2.458315 4.852440 5.853374 20 C 4.771673 4.823338 2.447777 4.713809 6.207303 21 C 4.946354 2.546634 3.675998 6.176016 5.475615 22 C 3.934459 4.643687 6.244728 4.770293 2.452397 23 C 5.094012 5.107205 2.803529 5.200334 6.560144 24 C 4.962628 5.603790 7.088341 5.364539 3.598189 25 C 5.687348 3.498919 4.298128 6.631920 6.185638 26 C 6.196579 6.747769 8.388327 6.640363 4.748744 27 C 5.246592 5.848116 7.102033 5.420850 4.138940 28 C 7.391152 7.873590 9.493445 7.721790 5.998877 29 C 6.611768 7.114915 8.373525 6.697109 5.527237 30 C 7.576945 8.041175 9.494260 7.753391 6.331788 31 C 8.953996 9.362892 10.794815 9.063472 7.744917 32 H 1.093024 2.828298 2.648553 2.153465 2.110533 33 H 2.802514 1.091793 3.480954 4.169636 2.593354 34 H 2.786714 1.089037 2.834723 4.261840 3.164470 35 H 2.176629 4.218480 3.560632 1.090687 2.764496 36 H 2.180767 4.265689 2.717509 1.092623 3.454535 37 H 2.170691 4.725182 4.031541 1.093236 2.722965 38 H 3.239738 2.427654 2.752152 3.810115 3.776594 39 H 3.792081 3.889592 2.135157 3.685748 4.988154 40 H 5.161497 5.108257 3.433544 5.621850 6.488466 41 H 5.657158 5.729609 3.432497 5.424871 7.066868 42 H 5.138499 2.884344 3.976437 6.452376 5.663850 43 H 4.968349 5.528064 7.249102 5.806745 3.511934 44 H 6.535966 4.482957 5.099823 7.350799 7.021370 45 H 6.382567 6.928451 8.657133 6.941835 4.879095 46 H 4.596983 5.247181 6.257862 4.668125 3.733568 47 H 8.329214 8.776153 10.476753 8.693690 6.894326 48 H 7.073305 7.539903 8.618992 7.028448 6.156026 16 17 18 19 20 16 C 0.000000 17 C 2.376184 0.000000 18 C 6.681437 6.870984 0.000000 19 C 1.387746 2.791134 8.043050 0.000000 20 C 2.762723 1.395022 8.206868 2.430622 0.000000 21 C 3.833924 4.348484 6.863240 4.600246 5.042754 22 C 6.705502 7.352978 1.374925 8.057898 8.618315 23 C 2.371150 2.391488 8.696584 1.389562 1.388570 24 C 7.956345 7.851490 1.474261 9.311058 9.222445 25 C 4.978928 4.406481 7.283095 5.663477 5.152062 26 C 9.173872 9.214225 2.517033 10.542123 10.581561 27 C 8.157134 7.633411 2.491536 9.463962 9.008759 28 C 10.371273 10.210801 3.789543 11.732762 11.591843 29 C 9.480114 8.803849 3.773584 10.770331 10.169558 30 C 10.516423 10.034406 4.286898 11.844285 11.412406 31 C 11.863587 11.253686 5.718346 13.177420 12.622556 32 H 2.751051 3.877010 4.322080 3.985126 4.845838 33 H 4.150848 4.513020 3.660734 5.485834 5.770552 34 H 2.899166 4.128953 4.838341 4.174690 5.122759 35 H 4.564545 3.870271 4.129860 5.585515 5.018392 36 H 3.362227 3.040594 5.372047 4.148120 3.879615 37 H 4.543515 4.664145 4.311949 5.508630 5.608362 38 H 4.045748 2.919990 4.973576 5.105525 4.245059 39 H 3.357344 1.083062 6.672522 3.874158 2.149182 40 H 2.155450 3.874074 8.688568 1.083001 3.416621 41 H 3.846455 2.168177 8.978339 3.405905 1.083815 42 H 3.759986 4.831656 7.141028 4.452148 5.403357 43 H 7.627427 8.394405 2.219531 8.968300 9.646160 44 H 5.868954 4.965668 7.984374 6.453760 5.621754 45 H 9.298347 9.605831 2.748924 10.668096 10.946727 46 H 7.396676 6.675790 2.681553 8.659493 8.040164 47 H 11.301682 11.240028 4.663243 12.671534 12.619579 48 H 9.816477 8.883136 4.640357 11.053116 10.216852 21 22 23 24 25 21 C 0.000000 22 C 6.944794 0.000000 23 C 5.130337 8.901005 0.000000 24 C 7.840001 2.544105 9.852331 0.000000 25 C 2.099451 7.727271 5.713869 7.955380 0.000000 26 C 8.896654 3.033900 11.158227 1.407288 9.084570 27 C 7.981030 3.786669 9.814350 1.406737 7.737854 28 C 9.924096 4.419940 12.265582 2.432050 9.896101 29 C 9.109343 4.970550 11.051565 2.432668 8.670899 30 C 10.027131 5.232576 12.224669 2.812792 9.713653 31 C 11.247564 6.640252 13.497538 4.244256 10.781716 32 H 4.990482 4.227216 4.862220 5.705508 6.084259 33 H 3.204017 3.880802 6.149895 4.681167 3.884920 34 H 2.654631 4.682453 5.113151 6.094892 4.152816 35 H 6.455925 4.891168 5.747285 4.940195 6.582365 36 H 6.208047 5.794694 4.340403 6.430152 6.652475 37 H 7.054848 4.629143 5.956605 5.383270 7.646716 38 H 3.701152 5.725818 5.151428 5.656814 3.167954 39 H 4.718540 7.344221 3.376247 7.484242 4.330617 40 H 5.115581 8.552442 2.165330 10.020862 6.414126 41 H 5.819957 9.492152 2.147140 9.898505 5.613015 42 H 1.080730 7.016873 5.215273 8.234313 3.158305 43 H 7.690852 1.079889 9.874288 2.951232 8.541246 44 H 3.144352 8.542661 6.315762 8.514197 1.081213 45 H 9.065644 2.736035 11.401648 2.167673 9.481033 46 H 7.368995 4.054441 8.912001 2.150625 7.018360 47 H 10.781664 5.077628 13.254785 3.414063 10.814214 48 H 9.419592 5.911739 11.202929 3.414974 8.751761 26 27 28 29 30 26 C 0.000000 27 C 2.419346 0.000000 28 C 1.387527 2.794386 0.000000 29 C 2.794958 1.388576 2.431859 0.000000 30 C 2.418707 2.418229 1.406764 1.405461 0.000000 31 C 3.727244 3.727586 2.459436 2.459075 1.431464 32 H 6.829351 6.162915 8.100341 7.545039 8.420761 33 H 5.771107 4.980803 6.870977 6.219844 7.071372 34 H 7.132877 6.542520 8.348987 7.849293 8.672981 35 H 6.276463 4.742437 7.223515 5.932667 7.082598 36 H 7.722911 6.412282 8.789443 7.657930 8.768017 37 H 6.539427 5.593443 7.645766 6.850492 7.788297 38 H 6.989773 5.299679 7.842032 6.374564 7.580283 39 H 8.876482 7.086934 9.765495 8.164904 9.455153 40 H 11.192867 10.282771 12.432475 11.616638 12.634268 41 H 11.282738 9.555373 12.220955 10.639089 11.934524 42 H 9.222873 8.537149 10.330907 9.721829 10.565059 43 H 2.923563 4.329420 4.261956 5.331317 5.310023 44 H 9.641040 8.145817 10.339412 8.955131 10.030027 45 H 1.084381 3.408941 2.131969 3.879233 3.394168 46 H 3.398239 1.083135 3.877478 2.147216 3.402177 47 H 2.148116 3.878761 1.084380 3.414559 2.162449 48 H 3.879478 2.149719 3.414702 1.084525 2.161076 31 32 33 34 35 31 C 0.000000 32 H 9.823894 0.000000 33 H 8.389079 3.253349 0.000000 34 H 10.033581 2.625026 1.777971 0.000000 35 H 8.328045 3.063683 4.293784 4.776579 0.000000 36 H 10.052166 2.499973 4.737339 4.549081 1.775339 37 H 9.102868 2.477557 4.869732 4.902674 1.773596 38 H 8.746470 4.051038 2.623699 3.475494 3.515614 39 H 10.605558 4.339524 4.556350 4.590614 3.578630 40 H 13.994250 4.507097 6.160210 4.655233 6.450974 41 H 13.082283 5.826079 6.625100 6.121560 5.582663 42 H 11.831948 4.955479 3.584919 2.554932 6.888607 43 H 6.647105 5.160317 4.727977 5.472136 5.943945 44 H 10.999460 7.016958 4.781944 5.205446 7.181844 45 H 4.589421 6.860844 5.969072 7.153514 6.737239 46 H 4.603445 5.599675 4.499085 6.038061 3.890388 47 H 2.682346 8.976352 7.755190 9.186596 8.240910 48 H 2.681830 8.073215 6.709662 8.368541 6.149576 36 37 38 39 40 36 H 0.000000 37 H 1.771265 0.000000 38 H 4.018538 4.843368 0.000000 39 H 3.207223 4.745249 2.430887 0.000000 40 H 4.944340 6.147058 6.083651 4.957073 0.000000 41 H 4.554220 6.319576 4.791700 2.499054 4.304739 42 H 6.468848 7.230849 4.530162 5.379319 4.751744 43 H 6.825719 5.583639 6.725641 8.406750 9.395068 44 H 7.343401 8.396606 3.694530 4.725341 7.239712 45 H 8.028134 6.746439 7.515188 9.379515 11.229915 46 H 5.588569 4.987472 4.392249 6.072583 9.531226 47 H 9.772290 8.556811 8.870712 10.821530 13.333059 48 H 7.906822 7.266199 6.457268 8.137990 11.957671 41 42 43 44 45 41 H 0.000000 42 H 6.270015 0.000000 43 H 10.538829 7.691666 0.000000 44 H 5.897435 4.174337 9.358052 0.000000 45 H 11.718813 9.269766 2.260386 10.120013 0.000000 46 H 8.540090 7.989399 4.803691 7.402072 4.302853 47 H 13.270489 11.141085 4.708647 11.264165 2.453307 48 H 10.582997 10.121624 6.352716 8.916469 4.963732 46 47 48 46 H 0.000000 47 H 4.961856 0.000000 48 H 2.478242 4.310969 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690497 0.0620947 0.0589176 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2641817301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000001 -0.000033 0.000033 Rot= 1.000000 -0.000048 0.000003 0.000019 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 3.11D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3451 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3325 2895. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -1795.44400734 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000018296 -0.000031996 0.000093144 2 9 0.000002756 -0.000002195 0.000014664 3 9 0.000035473 0.000004726 0.000002618 4 8 -0.000035133 -0.000058747 0.000012658 5 7 0.000056027 -0.000052977 -0.000050807 6 7 -0.000027129 -0.000004245 -0.000031359 7 7 -0.000036614 -0.000040245 0.000052573 8 7 -0.000080882 0.000056716 0.000035338 9 7 0.000033826 0.000037165 -0.000056235 10 6 0.000061738 0.000054604 -0.000090169 11 6 -0.000002204 -0.000038557 0.000047131 12 6 -0.000009404 0.000007465 0.000044413 13 6 -0.000001575 -0.000028048 0.000117435 14 6 0.000001294 0.000020997 0.000018354 15 6 0.000016871 0.000049985 -0.000117420 16 6 0.000010422 0.000022458 -0.000075202 17 6 -0.000025383 -0.000005045 -0.000027894 18 6 0.000026681 0.000013923 0.000012560 19 6 0.000021964 -0.000004616 0.000013526 20 6 0.000056427 0.000020222 -0.000012153 21 6 -0.000008287 0.000062531 -0.000048095 22 6 -0.000026381 -0.000012182 -0.000029968 23 6 -0.000080503 -0.000011790 0.000008188 24 6 -0.000032794 0.000005459 -0.000007230 25 6 0.000026172 -0.000013659 0.000048111 26 6 -0.000019529 -0.000010154 0.000027277 27 6 0.000005601 -0.000022612 0.000012355 28 6 0.000067693 0.000010447 -0.000000956 29 6 -0.000012757 0.000012199 -0.000027850 30 6 -0.000015253 0.000018867 -0.000032197 31 6 -0.000029953 -0.000055402 0.000103259 32 1 -0.000011845 0.000015715 -0.000022124 33 1 -0.000001701 -0.000018646 0.000002379 34 1 0.000015596 -0.000003660 0.000006764 35 1 0.000007790 0.000002964 -0.000021412 36 1 0.000002737 0.000005837 0.000002905 37 1 0.000002205 0.000005036 -0.000000805 38 1 0.000013119 -0.000002628 0.000004253 39 1 -0.000007577 -0.000001483 -0.000006417 40 1 -0.000000507 -0.000000407 -0.000002405 41 1 -0.000002956 0.000002950 -0.000000598 42 1 0.000009850 -0.000006720 -0.000012851 43 1 -0.000017912 -0.000016873 -0.000001190 44 1 -0.000002654 -0.000004010 0.000016044 45 1 0.000010560 0.000015399 -0.000024298 46 1 -0.000005011 0.000001882 0.000001258 47 1 -0.000008887 -0.000000504 -0.000009369 48 1 -0.000000268 -0.000000150 0.000011798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000117435 RMS 0.000033637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086452 RMS 0.000019664 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= -6.02D-07 DEPred=-8.11D-07 R= 7.42D-01 Trust test= 7.42D-01 RLast= 9.52D-03 DXMaxT set to 3.76D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00163 0.00243 0.00346 0.00625 0.00709 Eigenvalues --- 0.00943 0.01062 0.01170 0.01456 0.01491 Eigenvalues --- 0.01581 0.01658 0.01729 0.01745 0.01904 Eigenvalues --- 0.02011 0.02019 0.02084 0.02090 0.02110 Eigenvalues --- 0.02116 0.02129 0.02130 0.02138 0.02163 Eigenvalues --- 0.02168 0.02189 0.02197 0.02227 0.02230 Eigenvalues --- 0.02239 0.02331 0.02422 0.02443 0.02546 Eigenvalues --- 0.02898 0.03300 0.03743 0.04793 0.04953 Eigenvalues --- 0.05089 0.05484 0.05508 0.05618 0.05796 Eigenvalues --- 0.06626 0.07001 0.07942 0.09361 0.12854 Eigenvalues --- 0.14737 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16013 0.16058 0.16105 0.16149 0.17073 Eigenvalues --- 0.17391 0.18903 0.19070 0.21909 0.22227 Eigenvalues --- 0.22541 0.23065 0.23260 0.23626 0.24114 Eigenvalues --- 0.24142 0.24601 0.24857 0.24928 0.24998 Eigenvalues --- 0.25002 0.25083 0.25149 0.25435 0.25568 Eigenvalues --- 0.26393 0.26921 0.27472 0.28451 0.29430 Eigenvalues --- 0.30614 0.31520 0.32252 0.33271 0.34420 Eigenvalues --- 0.34520 0.34577 0.34647 0.34862 0.35095 Eigenvalues --- 0.35267 0.35426 0.35436 0.35525 0.35558 Eigenvalues --- 0.35598 0.35631 0.35678 0.35883 0.36011 Eigenvalues --- 0.36343 0.38816 0.40716 0.41127 0.41691 Eigenvalues --- 0.42311 0.42478 0.43166 0.44854 0.45391 Eigenvalues --- 0.45978 0.46152 0.46713 0.46880 0.46974 Eigenvalues --- 0.47275 0.47534 0.48076 0.48640 0.51029 Eigenvalues --- 0.51880 0.52633 0.53754 0.54444 0.59338 Eigenvalues --- 0.60605 0.64541 1.25902 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.62128189D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96912 0.19182 0.22497 -0.28176 -0.14891 RFO-DIIS coefs: -0.01470 0.04028 -0.00799 0.02717 Iteration 1 RMS(Cart)= 0.00164865 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33750 0.00007 -0.00004 0.00017 0.00013 3.33763 R2 3.25775 -0.00003 0.00019 -0.00016 0.00003 3.25778 R3 2.57272 0.00001 0.00008 -0.00003 0.00006 2.57277 R4 2.54998 -0.00004 -0.00015 0.00003 -0.00012 2.54986 R5 2.67615 -0.00004 -0.00006 -0.00005 -0.00011 2.67604 R6 1.84898 -0.00001 0.00003 -0.00003 0.00000 1.84899 R7 2.57559 -0.00008 0.00017 -0.00027 -0.00009 2.57550 R8 2.75639 0.00002 0.00001 -0.00001 0.00000 2.75639 R9 2.54530 0.00006 -0.00002 0.00012 0.00010 2.54540 R10 2.45694 -0.00002 -0.00009 0.00004 -0.00005 2.45689 R11 2.61734 0.00002 -0.00005 0.00004 -0.00001 2.61733 R12 2.50760 0.00003 -0.00001 0.00004 0.00003 2.50763 R13 2.50986 -0.00000 -0.00003 -0.00004 -0.00008 2.50978 R14 2.56821 0.00000 -0.00007 0.00005 -0.00002 2.56819 R15 2.20056 0.00006 -0.00006 0.00007 0.00001 2.20057 R16 2.97108 -0.00003 0.00033 -0.00030 0.00003 2.97111 R17 2.93932 0.00004 0.00000 0.00005 0.00005 2.93937 R18 2.91496 -0.00001 -0.00002 0.00008 0.00006 2.91502 R19 2.91007 -0.00003 0.00007 -0.00008 -0.00001 2.91007 R20 2.85871 -0.00004 0.00011 -0.00014 -0.00003 2.85867 R21 2.06552 -0.00001 0.00004 -0.00006 -0.00002 2.06550 R22 2.06319 -0.00000 0.00001 -0.00000 0.00001 2.06320 R23 2.05798 -0.00000 0.00005 -0.00006 -0.00001 2.05797 R24 2.64311 -0.00005 0.00003 -0.00005 -0.00002 2.64309 R25 2.64655 0.00003 -0.00007 0.00009 0.00002 2.64658 R26 2.06110 0.00002 -0.00008 0.00008 0.00001 2.06111 R27 2.06476 -0.00001 0.00002 -0.00004 -0.00002 2.06474 R28 2.06592 -0.00000 0.00001 -0.00002 -0.00001 2.06591 R29 2.62246 -0.00000 -0.00005 -0.00000 -0.00005 2.62241 R30 2.63621 -0.00003 0.00002 -0.00005 -0.00003 2.63618 R31 2.04669 -0.00000 0.00002 -0.00002 0.00000 2.04669 R32 2.59823 0.00001 -0.00003 0.00003 -0.00000 2.59823 R33 2.78595 -0.00001 0.00006 -0.00003 0.00004 2.78599 R34 2.62589 0.00001 0.00006 -0.00000 0.00006 2.62595 R35 2.04658 -0.00000 0.00001 0.00000 0.00001 2.04658 R36 2.62402 0.00003 -0.00002 0.00005 0.00002 2.62404 R37 2.04811 0.00000 0.00001 0.00001 0.00001 2.04813 R38 2.04228 -0.00002 0.00006 -0.00008 -0.00002 2.04227 R39 2.04069 -0.00001 0.00002 -0.00003 -0.00001 2.04068 R40 2.65939 0.00003 -0.00008 0.00009 0.00001 2.65940 R41 2.65835 -0.00001 0.00004 0.00000 0.00004 2.65839 R42 2.04320 -0.00001 0.00005 -0.00006 -0.00002 2.04318 R43 2.62205 0.00003 -0.00006 0.00006 -0.00000 2.62204 R44 2.04918 -0.00003 0.00008 -0.00010 -0.00002 2.04916 R45 2.62403 0.00000 -0.00002 -0.00001 -0.00003 2.62400 R46 2.04683 0.00000 -0.00001 -0.00001 -0.00002 2.04681 R47 2.65840 -0.00001 0.00000 0.00001 0.00002 2.65842 R48 2.04918 -0.00001 0.00004 -0.00004 -0.00000 2.04918 R49 2.65594 0.00002 -0.00005 0.00005 0.00001 2.65595 R50 2.04945 -0.00001 0.00004 -0.00004 0.00001 2.04946 R51 2.70507 -0.00002 0.00006 -0.00009 -0.00003 2.70505 A1 1.55817 -0.00003 0.00008 -0.00015 -0.00007 1.55810 A2 1.87537 0.00001 0.00020 -0.00024 -0.00004 1.87533 A3 2.10135 0.00004 0.00025 -0.00010 0.00015 2.10149 A4 1.90679 -0.00005 -0.00011 0.00003 -0.00008 1.90671 A5 2.27490 0.00001 -0.00012 0.00007 -0.00005 2.27484 A6 1.96246 -0.00003 0.00020 -0.00019 0.00001 1.96247 A7 1.79289 0.00002 0.00039 -0.00039 0.00000 1.79289 A8 1.79332 -0.00008 0.00059 -0.00069 -0.00010 1.79322 A9 1.87058 -0.00002 0.00019 -0.00024 -0.00005 1.87053 A10 1.90373 0.00005 0.00004 0.00017 0.00022 1.90395 A11 1.93044 -0.00001 -0.00008 0.00014 0.00006 1.93050 A12 1.91954 -0.00002 0.00022 -0.00032 -0.00010 1.91944 A13 1.91056 0.00001 -0.00014 0.00001 -0.00013 1.91044 A14 1.92815 -0.00001 -0.00023 0.00022 -0.00000 1.92815 A15 1.94563 0.00001 -0.00007 0.00004 -0.00003 1.94560 A16 1.97981 -0.00001 0.00023 -0.00029 -0.00006 1.97975 A17 1.85188 -0.00001 0.00004 -0.00011 -0.00006 1.85182 A18 1.91842 -0.00001 0.00004 -0.00007 -0.00002 1.91840 A19 1.89466 0.00000 -0.00003 0.00014 0.00011 1.89477 A20 1.86887 0.00001 -0.00023 0.00031 0.00008 1.86895 A21 1.95457 0.00004 0.00013 -0.00005 0.00008 1.95465 A22 1.88907 0.00001 0.00007 0.00007 0.00014 1.88921 A23 1.87294 -0.00002 -0.00015 0.00006 -0.00009 1.87285 A24 1.89746 -0.00002 0.00003 -0.00004 -0.00002 1.89745 A25 1.94225 -0.00001 -0.00020 0.00011 -0.00009 1.94216 A26 1.90640 -0.00000 0.00013 -0.00015 -0.00002 1.90638 A27 2.14526 0.00004 -0.00011 0.00018 0.00006 2.14532 A28 2.11016 -0.00003 0.00005 -0.00009 -0.00004 2.11013 A29 2.02776 -0.00001 0.00007 -0.00009 -0.00003 2.02773 A30 1.92868 0.00002 -0.00028 0.00026 -0.00003 1.92865 A31 1.93240 -0.00001 0.00005 -0.00008 -0.00003 1.93236 A32 1.91787 -0.00001 0.00009 -0.00011 -0.00002 1.91785 A33 1.89906 -0.00000 0.00006 -0.00003 0.00003 1.89909 A34 1.89553 -0.00000 0.00008 -0.00004 0.00004 1.89558 A35 1.88943 0.00001 0.00002 -0.00001 0.00001 1.88944 A36 1.97866 0.00003 -0.00015 0.00017 0.00003 1.97869 A37 2.10680 -0.00004 0.00019 -0.00019 0.00000 2.10680 A38 2.19708 0.00002 -0.00005 0.00002 -0.00003 2.19705 A39 2.08127 -0.00001 -0.00002 0.00002 0.00000 2.08127 A40 2.04069 -0.00001 0.00006 -0.00009 -0.00003 2.04066 A41 2.16123 0.00002 -0.00004 0.00007 0.00002 2.16125 A42 2.13338 0.00001 -0.00005 0.00006 0.00001 2.13340 A43 2.05959 0.00001 -0.00016 0.00011 -0.00005 2.05954 A44 2.09019 -0.00001 0.00021 -0.00017 0.00004 2.09023 A45 1.99871 0.00000 -0.00003 0.00002 -0.00001 1.99869 A46 2.07749 -0.00002 -0.00001 -0.00001 -0.00002 2.07747 A47 2.20698 0.00002 0.00005 -0.00001 0.00004 2.20702 A48 2.04632 0.00000 0.00002 -0.00000 0.00002 2.04635 A49 2.11150 -0.00000 0.00005 -0.00001 0.00004 2.11154 A50 2.12536 -0.00000 -0.00007 0.00001 -0.00006 2.12530 A51 2.06716 0.00000 0.00004 -0.00002 0.00003 2.06719 A52 2.12068 0.00000 0.00005 -0.00002 0.00003 2.12071 A53 2.09534 -0.00000 -0.00009 0.00003 -0.00006 2.09528 A54 1.92896 0.00007 -0.00028 0.00038 0.00010 1.92906 A55 2.14378 -0.00004 0.00010 -0.00019 -0.00009 2.14369 A56 2.21043 -0.00003 0.00018 -0.00019 -0.00002 2.21042 A57 1.92675 0.00003 -0.00011 0.00016 0.00005 1.92680 A58 2.10453 -0.00003 0.00016 -0.00021 -0.00006 2.10448 A59 2.25189 0.00000 -0.00005 0.00006 0.00001 2.25190 A60 2.06855 0.00002 -0.00001 0.00004 0.00003 2.06857 A61 2.08413 0.00000 0.00005 -0.00002 0.00003 2.08416 A62 2.13051 -0.00002 -0.00004 -0.00002 -0.00006 2.13045 A63 2.12439 0.00003 -0.00002 0.00005 0.00003 2.12442 A64 2.08925 -0.00002 -0.00001 -0.00003 -0.00005 2.08921 A65 2.06954 -0.00001 0.00003 -0.00002 0.00002 2.06956 A66 2.00279 0.00004 -0.00060 0.00067 0.00007 2.00286 A67 2.12318 -0.00002 0.00028 -0.00033 -0.00005 2.12314 A68 2.15720 -0.00002 0.00031 -0.00034 -0.00002 2.15718 A69 2.11119 0.00000 -0.00002 0.00001 -0.00000 2.11119 A70 2.10062 0.00001 -0.00003 0.00007 0.00004 2.10066 A71 2.07136 -0.00001 0.00005 -0.00009 -0.00004 2.07132 A72 2.11146 0.00001 -0.00008 0.00007 -0.00002 2.11144 A73 2.07533 -0.00001 -0.00008 0.00003 -0.00005 2.07528 A74 2.09639 -0.00000 0.00017 -0.00010 0.00007 2.09646 A75 2.09262 -0.00001 0.00007 -0.00009 -0.00002 2.09260 A76 2.09773 0.00001 0.00004 -0.00001 0.00003 2.09776 A77 2.09283 0.00001 -0.00011 0.00010 -0.00001 2.09282 A78 2.09226 -0.00000 0.00010 -0.00010 0.00000 2.09226 A79 2.09862 0.00000 -0.00000 0.00001 0.00001 2.09863 A80 2.09230 0.00000 -0.00010 0.00009 -0.00001 2.09229 A81 2.08929 0.00001 -0.00010 0.00012 0.00002 2.08931 A82 2.09641 -0.00003 0.00002 -0.00008 -0.00005 2.09636 A83 2.09749 0.00002 0.00008 -0.00005 0.00003 2.09752 A84 3.14053 0.00009 0.00017 0.00115 0.00132 3.14185 A85 3.14143 -0.00001 -0.00008 0.00049 0.00041 3.14183 D1 0.00657 0.00001 0.00004 0.00014 0.00018 0.00675 D2 3.11182 0.00000 -0.00020 0.00028 0.00008 3.11190 D3 -0.00368 -0.00000 0.00015 -0.00025 -0.00010 -0.00379 D4 3.13344 0.00000 0.00025 -0.00003 0.00023 3.13367 D5 -2.80046 0.00001 -0.00103 0.00045 -0.00058 -2.80104 D6 -0.72291 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0.00183 -0.00000 0.00001 -0.00001 -0.00000 0.00183 D80 -3.13965 0.00000 0.00003 -0.00003 -0.00001 -3.13966 D81 -0.00104 -0.00000 0.00016 -0.00018 -0.00002 -0.00107 D82 -3.14130 0.00000 0.00002 -0.00003 -0.00001 -3.14131 D83 3.13297 -0.00000 0.00012 -0.00014 -0.00002 3.13295 D84 -0.00729 -0.00000 -0.00002 0.00001 -0.00000 -0.00729 D85 0.00040 -0.00000 -0.00030 0.00032 0.00002 0.00042 D86 -3.13624 -0.00001 -0.00042 0.00007 -0.00035 -3.13659 D87 3.13878 0.00000 0.00006 0.00008 0.00014 3.13892 D88 0.00213 -0.00000 -0.00006 -0.00017 -0.00023 0.00191 D89 -3.06191 -0.00002 -0.00122 -0.00094 -0.00216 -3.06407 D90 0.08030 -0.00002 -0.00108 -0.00114 -0.00222 0.07807 D91 0.08303 -0.00002 -0.00159 -0.00070 -0.00229 0.08074 D92 -3.05795 -0.00002 -0.00146 -0.00089 -0.00235 -3.06030 D93 -3.14129 -0.00000 0.00012 -0.00017 -0.00004 -3.14133 D94 0.00165 0.00000 -0.00012 0.00015 0.00004 0.00168 D95 0.00019 -0.00000 0.00011 -0.00015 -0.00004 0.00015 D96 -3.14006 -0.00000 -0.00013 0.00017 0.00004 -3.14002 D97 3.14093 0.00000 -0.00021 0.00026 0.00006 3.14099 D98 -0.00202 -0.00000 0.00003 -0.00006 -0.00002 -0.00204 D99 -0.00197 0.00000 -0.00007 0.00011 0.00004 -0.00193 D100 3.13826 -0.00000 0.00017 -0.00021 -0.00004 3.13823 D101 -3.13744 -0.00000 -0.00001 -0.00015 -0.00016 -3.13761 D102 0.01003 -0.00001 -0.00009 -0.00023 -0.00032 0.00971 D103 0.00354 -0.00000 -0.00014 0.00004 -0.00010 0.00344 D104 -3.13217 -0.00000 -0.00022 -0.00004 -0.00026 -3.13243 D105 3.13836 0.00000 -0.00001 0.00013 0.00013 3.13849 D106 -0.00134 0.00000 -0.00002 0.00013 0.00011 -0.00124 D107 -0.00263 -0.00000 0.00012 -0.00005 0.00007 -0.00257 D108 3.14084 -0.00000 0.00010 -0.00006 0.00005 3.14089 D109 -0.00207 0.00000 0.00007 0.00000 0.00007 -0.00199 D110 -3.14077 -0.00000 0.00000 -0.00001 -0.00001 -3.14078 D111 3.13374 0.00000 0.00015 0.00008 0.00023 3.13397 D112 -0.00496 0.00000 0.00008 0.00007 0.00015 -0.00481 D113 0.00027 0.00000 -0.00002 0.00002 -0.00000 0.00027 D114 -3.14017 -0.00000 -0.00002 -0.00000 -0.00003 -3.14020 D115 3.13995 0.00000 -0.00001 0.00003 0.00002 3.13997 D116 -0.00049 -0.00000 -0.00001 0.00000 -0.00001 -0.00049 D117 -0.00037 0.00000 0.00002 -0.00003 -0.00001 -0.00037 D118 -3.14103 0.00000 -0.00004 0.00001 -0.00003 -3.14106 D119 3.13834 0.00000 0.00010 -0.00002 0.00008 3.13842 D120 -0.00232 0.00000 0.00003 0.00002 0.00005 -0.00227 D121 0.00126 -0.00000 -0.00005 0.00002 -0.00003 0.00123 D122 -3.14126 -0.00000 0.00002 -0.00002 -0.00000 -3.14127 D123 -3.14148 0.00000 -0.00005 0.00005 -0.00000 -3.14149 D124 -0.00082 -0.00000 0.00002 0.00000 0.00002 -0.00080 Item Value Threshold Converged? Maximum Force 0.000086 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.009128 0.000006 NO RMS Displacement 0.001649 0.000004 NO Predicted change in Energy=-3.601121D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764716 -1.771555 2.577090 2 9 0 -3.578552 -1.135764 1.744524 3 9 0 -7.048407 -1.132793 -1.421193 4 8 0 -0.881507 0.271139 -1.279895 5 7 0 -2.123376 2.066102 0.706787 6 7 0 1.551712 -1.020849 0.242858 7 7 0 -1.801189 2.769105 -0.415470 8 7 0 -3.447915 3.820541 0.725123 9 7 0 8.666871 0.999459 -1.657234 10 6 0 -1.573598 -0.218135 -0.145450 11 6 0 -0.893017 -1.574995 0.264049 12 6 0 -1.444207 0.812035 1.012751 13 6 0 -3.058140 -0.468675 -0.481402 14 6 0 -0.817344 -2.549431 -0.925978 15 6 0 0.479998 -1.399191 0.874230 16 6 0 -3.987667 -0.910599 0.465665 17 6 0 -3.546566 -0.264336 -1.777978 18 6 0 2.666407 -0.990631 1.064356 19 6 0 -5.326907 -1.141260 0.184596 20 6 0 -4.883305 -0.481858 -2.112426 21 6 0 -3.105326 2.709539 1.367155 22 6 0 2.426922 -1.366471 2.365051 23 6 0 -5.751084 -0.916874 -1.119511 24 6 0 3.961388 -0.571423 0.497971 25 6 0 -2.626693 3.806444 -0.357628 26 6 0 5.146814 -0.607617 1.255557 27 6 0 4.026942 -0.120883 -0.833075 28 6 0 6.356468 -0.204894 0.708036 29 6 0 5.231885 0.283688 -1.392123 30 6 0 6.408096 0.245299 -0.623756 31 6 0 7.653682 0.661239 -1.193454 32 1 0 -1.532509 -2.014726 1.033704 33 1 0 -0.385963 1.026912 1.173890 34 1 0 -1.876293 0.426210 1.934938 35 1 0 -0.168085 -2.150050 -1.706082 36 1 0 -1.810271 -2.721843 -1.348087 37 1 0 -0.414433 -3.510230 -0.594796 38 1 0 -1.073389 1.227979 -1.350511 39 1 0 -2.849431 0.067344 -2.537594 40 1 0 -6.007597 -1.481947 0.954980 41 1 0 -5.248655 -0.320185 -3.119924 42 1 0 -3.526512 2.343331 2.292603 43 1 0 3.116376 -1.423643 3.194226 44 1 0 -2.628607 4.573113 -1.120006 45 1 0 5.130977 -0.957855 2.281686 46 1 0 3.117876 -0.091476 -1.421207 47 1 0 7.262492 -0.238648 1.302897 48 1 0 5.268518 0.630174 -2.419161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467816 0.000000 3 F 8.799954 4.696985 0.000000 4 O 4.664652 4.289585 6.326267 0.000000 5 N 5.154291 3.666930 6.246372 2.951446 0.000000 6 N 2.575182 5.346758 8.760346 3.147787 4.821905 7 N 6.013060 4.803394 6.615859 2.798729 1.362894 8 N 7.242070 5.061739 6.488893 4.817136 2.198362 9 N 9.383608 12.887263 15.861028 9.583546 11.097556 10 C 3.910633 2.904115 5.695407 1.416102 2.499260 11 C 2.852521 3.097875 6.397219 2.406679 3.868770 12 C 3.741849 2.980745 6.411981 2.421863 1.458619 13 C 5.066171 2.381298 4.152890 2.433649 2.951384 14 C 3.921670 4.093203 6.409232 2.843411 5.067029 15 C 1.766197 4.159162 7.875076 3.046957 4.337493 16 C 5.271101 1.361452 3.602463 3.753893 3.520578 17 C 6.310743 3.628833 3.625522 2.763577 3.691946 18 C 2.552379 6.283567 10.028748 4.435681 5.693285 19 C 6.574890 2.343107 2.354186 4.888884 4.563164 20 C 7.453524 4.123837 2.364146 4.156260 4.696517 21 C 6.043291 3.892647 6.171409 4.230608 1.346968 22 C 1.723944 6.041854 10.206474 5.187783 5.936127 23 C 7.539960 3.601458 1.349326 5.014966 5.039224 24 C 3.997721 7.663099 11.189903 5.227270 6.635096 25 C 7.157395 5.454402 6.714075 4.049029 2.101214 26 C 4.722710 8.755001 12.496568 6.598588 7.765667 27 C 4.999607 8.094291 11.137020 4.944309 6.706749 28 C 6.100449 10.032221 13.604606 7.521087 8.778678 29 C 6.319358 9.459240 12.361750 6.114435 7.853808 30 C 6.794179 10.356121 13.550370 7.319119 8.824494 31 C 8.221518 11.748363 14.812895 8.544536 10.058599 32 H 2.778203 2.337549 6.101595 3.316884 4.136321 33 H 3.335334 3.898130 7.469066 2.614921 2.077668 34 H 3.495348 2.318126 6.359629 3.368798 2.063649 35 H 4.399880 4.956485 6.960949 2.559836 5.236510 36 H 4.789637 3.899578 5.474349 3.134516 5.219670 37 H 3.804503 4.595885 7.095403 3.871210 5.975791 38 H 5.272749 4.630590 6.424881 0.978442 2.457112 39 H 6.527144 4.507285 4.507558 2.344369 3.879201 40 H 6.969887 2.577495 2.617517 5.860441 5.266633 41 H 8.409702 5.207424 2.604828 4.775705 5.486844 42 H 5.952130 3.522385 6.187040 4.904362 2.135523 43 H 2.456055 6.856134 11.167341 6.234830 6.769097 44 H 8.089374 6.457492 7.223760 4.645956 3.142855 45 H 4.451248 8.727892 12.731038 7.095438 8.015626 46 H 4.934208 7.480277 10.219475 4.018273 6.054273 47 H 6.796652 10.887061 14.595274 8.558938 9.683065 48 H 7.142483 9.936069 12.482413 6.264953 8.153130 6 7 8 9 10 6 N 0.000000 7 N 5.102852 0.000000 8 N 6.976238 2.262338 0.000000 9 N 7.636589 10.688962 12.664998 0.000000 10 C 3.250030 3.008042 4.536724 10.422823 0.000000 11 C 2.506836 4.489736 5.987645 10.085168 1.572243 12 C 3.595515 2.448954 3.626111 10.459342 1.555448 13 C 4.698955 3.473830 4.472695 11.874926 1.542562 14 C 3.052076 5.432808 7.086789 10.152817 2.572175 15 C 1.300133 4.923599 6.534242 8.898693 2.579127 16 C 5.544955 4.370047 4.768892 12.972755 2.584704 17 C 5.536111 3.755600 4.791812 12.279243 2.561227 18 C 1.385033 6.023696 7.787643 6.882810 4.476385 19 C 6.879920 5.299219 5.333128 14.275884 3.879229 20 C 6.873668 4.790392 5.350015 13.638503 3.859107 21 C 6.071889 2.209542 1.328118 12.274198 3.633929 22 C 2.321454 6.535382 8.006757 7.791878 4.860602 23 C 7.429515 5.448283 5.581251 14.554687 4.346081 24 C 2.464469 6.723154 8.616189 5.408711 5.583447 25 C 6.412676 1.326980 1.359027 11.709515 4.165486 26 C 3.757802 7.903754 9.682938 4.843330 6.875933 27 C 2.845054 6.518706 8.592804 4.843898 5.643433 28 C 4.895697 8.755245 10.598601 3.518940 7.975874 29 C 4.233043 7.522984 9.608902 3.518770 6.936903 30 C 5.092997 8.591004 10.570846 2.595939 8.009432 31 C 6.490489 9.718176 11.700751 1.164490 9.328146 32 H 3.335513 5.005731 6.149337 10.970589 2.149379 33 H 2.968961 2.750303 4.169089 9.485242 2.168243 34 H 4.087583 3.319521 3.931301 11.153055 2.198823 35 H 2.833931 5.341423 7.232980 9.379672 2.853653 36 H 4.089917 5.569593 7.055697 11.122687 2.787634 37 H 3.280916 6.433140 8.042661 10.194908 3.519014 38 H 3.806206 1.943981 4.082647 9.747767 1.947724 39 H 5.318377 3.591898 5.008991 11.587454 2.726097 40 H 7.606765 6.135425 5.892468 15.110296 4.740096 41 H 7.618676 5.361232 5.930654 14.054280 4.729054 42 H 6.427093 3.239087 2.155300 12.887428 4.039688 43 H 3.364668 7.402127 8.757160 7.759902 5.882392 44 H 7.115116 2.106047 2.154561 11.859488 5.001886 45 H 4.119700 8.319844 9.942502 5.643467 7.168647 46 H 2.466925 5.778549 7.938527 5.660141 4.863490 47 H 5.860762 9.703076 11.468376 3.502508 8.954028 48 H 4.860748 7.653140 9.800059 3.502244 7.259748 11 12 13 14 15 11 C 0.000000 12 C 2.561693 0.000000 13 C 2.543107 2.545091 0.000000 14 C 1.539941 3.930786 3.090042 0.000000 15 C 1.512745 2.934496 3.901539 2.499380 0.000000 16 C 3.171582 3.120250 1.398661 3.830587 4.512835 17 C 3.595695 3.656043 1.400509 3.660084 4.953314 18 C 3.694790 4.488810 5.952499 4.304395 2.232366 19 C 4.455763 4.424541 2.458298 4.853090 5.853398 20 C 4.771266 4.823721 2.447783 4.713232 6.206982 21 C 4.946552 2.546653 3.677014 6.176576 5.475324 22 C 3.934423 4.643301 6.244536 4.770276 2.452373 23 C 5.093936 5.107334 2.803572 5.200432 6.560032 24 C 4.962572 5.603518 7.088265 5.364367 3.598173 25 C 5.687882 3.498957 4.298618 6.632791 6.186084 26 C 6.196649 6.746548 8.387943 6.640852 4.748807 27 C 5.246343 5.849006 7.102324 5.419740 4.138814 28 C 7.391166 7.872580 9.493112 7.722075 5.998906 29 C 6.611508 7.115671 8.373767 6.696046 5.527104 30 C 7.576802 8.041020 9.494190 7.752989 6.331719 31 C 8.953833 9.362780 10.794760 9.063014 7.744833 32 H 1.093015 2.828217 2.648277 2.153538 2.110568 33 H 2.802647 1.091796 3.480991 4.169624 2.593387 34 H 2.786310 1.089031 2.834833 4.261533 3.163747 35 H 2.176611 4.218351 3.560798 1.090690 2.764383 36 H 2.180734 4.265659 2.717551 1.092614 3.454480 37 H 2.170666 4.725104 4.031513 1.093230 2.722964 38 H 3.239753 2.428069 2.751949 3.809805 3.776838 39 H 3.791311 3.890266 2.135135 3.684317 4.987621 40 H 5.161877 5.107858 3.433542 5.622833 6.488625 41 H 5.656625 5.730161 3.432522 5.423970 7.066469 42 H 5.138443 2.884248 3.977669 6.452749 5.663070 43 H 4.968307 5.527748 7.248920 5.806689 3.511904 44 H 6.536597 4.482986 5.100190 7.351799 7.022023 45 H 6.382807 6.926453 8.656534 6.942964 4.879275 46 H 4.596540 5.249103 6.258489 4.666128 3.733303 47 H 8.329307 8.774664 10.476263 8.694329 6.894407 48 H 7.072970 7.541337 8.619490 7.026891 6.155865 16 17 18 19 20 16 C 0.000000 17 C 2.376166 0.000000 18 C 6.681433 6.870764 0.000000 19 C 1.387721 2.791112 8.042993 0.000000 20 C 2.762705 1.395006 8.206640 2.430618 0.000000 21 C 3.833615 4.350918 6.862641 4.600274 5.045167 22 C 6.705404 7.352683 1.374924 8.057728 8.617990 23 C 2.371173 2.391503 8.696487 1.389594 1.388582 24 C 7.956354 7.851345 1.474280 9.311034 9.222298 25 C 4.978008 4.408493 7.283603 5.662592 5.153751 26 C 9.173574 9.213849 2.517076 10.541848 10.581229 27 C 8.157471 7.633573 2.491538 9.464212 9.008859 28 C 10.371012 10.210479 3.789577 11.732520 11.591558 29 C 9.480393 8.804000 3.773573 10.770544 10.169659 30 C 10.516408 10.034304 4.286897 11.844251 11.412302 31 C 11.863573 11.253617 5.718329 13.177394 12.622488 32 H 2.751285 3.876319 4.322107 3.985146 4.845168 33 H 4.150639 4.513342 3.660524 5.485673 5.770818 34 H 2.898918 4.129457 4.837508 4.174614 5.123267 35 H 4.565297 3.869783 4.129640 5.586212 5.018095 36 H 3.363236 3.039550 5.371930 4.148987 3.878825 37 H 4.544300 4.663261 4.311930 5.509253 5.607589 38 H 4.045371 2.919989 4.973920 5.105122 4.244940 39 H 3.357308 1.083062 6.672168 3.874136 2.149193 40 H 2.155454 3.874056 8.688596 1.083004 3.416605 41 H 3.846444 2.168190 8.978079 3.405898 1.083823 42 H 3.760109 4.834248 7.139758 4.452807 5.406187 43 H 7.627299 8.394141 2.219531 8.968091 9.645849 44 H 5.867920 4.967543 7.985227 6.452664 5.623281 45 H 9.297841 9.605290 2.749013 10.667651 10.946261 46 H 7.397297 6.676223 2.681478 8.659966 8.040465 47 H 11.301264 11.239581 4.663301 12.671160 12.619191 48 H 9.816984 8.883522 4.640353 11.053532 10.217152 21 22 23 24 25 21 C 0.000000 22 C 6.943732 0.000000 23 C 5.131707 8.900792 0.000000 24 C 7.839556 2.544145 9.852294 0.000000 25 C 2.099326 7.727294 5.714195 7.956167 0.000000 26 C 8.894593 3.033916 11.157991 1.407295 9.083706 27 C 7.982578 3.786762 9.814552 1.406758 7.740853 28 C 9.922394 4.419987 12.265385 2.432052 9.895639 29 C 9.110843 4.970634 11.051755 2.432660 8.673941 30 C 10.027034 5.232640 12.224651 2.812772 9.714937 31 C 11.247600 6.640300 13.497543 4.244220 10.783183 32 H 4.990353 4.227270 4.861892 5.705527 6.084330 33 H 3.203673 3.880653 6.150002 4.680919 3.884871 34 H 2.654522 4.681492 5.113467 6.094151 4.152703 35 H 6.456607 4.891031 5.747580 4.939885 6.583534 36 H 6.208834 5.794673 4.340526 6.429952 6.653277 37 H 7.055188 4.629222 5.956565 5.383172 7.647487 38 H 3.702634 5.726146 5.151174 5.657182 3.169709 39 H 4.721625 7.343818 3.376275 7.483979 4.333905 40 H 5.114843 8.552353 2.165322 10.020907 6.412530 41 H 5.822969 9.491794 2.147120 9.898342 5.615517 42 H 1.080721 7.015074 5.217296 8.233174 3.158180 43 H 7.689665 1.079883 9.874057 2.951290 8.541213 44 H 3.144224 8.542989 6.315838 8.515406 1.081205 45 H 9.062165 2.736025 11.401275 2.167696 9.478712 46 H 7.372170 4.054476 8.912394 2.150606 7.023180 47 H 10.779035 5.077686 13.254479 3.414079 10.812775 48 H 9.422378 5.911848 11.203306 3.414979 8.756310 26 27 28 29 30 26 C 0.000000 27 C 2.419381 0.000000 28 C 1.387526 2.794418 0.000000 29 C 2.794972 1.388561 2.431886 0.000000 30 C 2.418701 2.418223 1.406773 1.405466 0.000000 31 C 3.727202 3.727577 2.459394 2.459088 1.431449 32 H 6.829533 6.162710 8.100463 7.544825 8.420695 33 H 5.769746 4.981874 6.869843 6.220693 7.071187 34 H 7.131226 6.542889 8.347571 7.849577 8.672413 35 H 6.276826 4.741088 7.223669 5.931385 7.082040 36 H 7.723338 6.411184 8.789670 7.656835 8.767562 37 H 6.540370 5.591982 7.646419 6.849121 7.787923 38 H 6.989415 5.300994 7.841780 6.375727 7.580663 39 H 8.876007 7.086982 9.765081 8.164961 9.454959 40 H 11.192662 10.283074 12.432294 11.616898 12.634288 41 H 11.282430 9.555422 12.220698 10.639158 11.934424 42 H 9.220094 8.537967 10.328485 9.722596 10.564248 43 H 2.923527 4.329604 4.262004 5.331506 5.310158 44 H 9.640562 8.149371 10.339375 8.958826 10.031861 45 H 1.084370 3.408981 2.131936 3.879238 3.394143 46 H 3.398242 1.083127 3.877501 2.147238 3.402190 47 H 2.148133 3.878793 1.084379 3.414576 2.162450 48 H 3.879496 2.149713 3.414724 1.084528 2.161075 31 32 33 34 35 31 C 0.000000 32 H 9.823804 0.000000 33 H 8.388917 3.253580 0.000000 34 H 10.033071 2.624611 1.777955 0.000000 35 H 8.327435 3.063722 4.293576 4.776204 0.000000 36 H 10.051645 2.500020 4.737318 4.548940 1.775354 37 H 9.102419 2.477627 4.869776 4.902260 1.773621 38 H 8.746864 4.050977 2.624039 3.475869 3.515265 39 H 10.605414 4.338603 4.556814 4.591223 3.577411 40 H 13.994268 4.507379 6.159956 4.655003 6.451939 41 H 13.082231 5.825276 6.625503 6.122219 5.582074 42 H 11.831262 4.955152 3.584345 2.554701 6.889048 43 H 6.647226 5.160365 4.727933 5.471244 5.943767 44 H 11.001528 7.017088 4.781940 5.205330 7.183215 45 H 4.589346 6.861230 5.966836 7.151063 6.738225 46 H 4.603475 5.599246 4.501356 6.039324 3.887984 47 H 2.682274 8.976579 7.753525 9.184711 8.241413 48 H 2.681852 8.072902 6.711227 8.369475 6.147746 36 37 38 39 40 36 H 0.000000 37 H 1.771261 0.000000 38 H 4.017971 4.843134 0.000000 39 H 3.205361 4.743702 2.431166 0.000000 40 H 4.945605 6.148107 6.083206 4.957054 0.000000 41 H 4.553005 6.318414 4.791710 2.499112 4.304710 42 H 6.469628 7.230925 4.531457 5.382319 4.751606 43 H 6.825671 5.583650 6.726058 8.406406 9.394919 44 H 7.344254 8.397549 3.696181 4.728665 7.237879 45 H 8.029186 6.748358 7.514311 9.378881 11.229544 46 H 5.586664 4.984781 4.394617 6.072915 9.531733 47 H 9.772871 8.558018 8.870089 10.820998 13.332746 48 H 7.905218 7.264102 6.459037 8.138298 11.958120 41 42 43 44 45 41 H 0.000000 42 H 6.273399 0.000000 43 H 10.538494 7.689667 0.000000 44 H 5.899888 4.174214 9.358339 0.000000 45 H 11.718395 9.265531 2.260156 10.118016 0.000000 46 H 8.540304 7.991781 4.803841 7.407508 4.302860 47 H 13.270147 11.137718 4.708675 11.263097 2.453292 48 H 10.583250 10.123644 6.352951 8.921836 4.963740 46 47 48 46 H 0.000000 47 H 4.961879 0.000000 48 H 2.478296 4.310975 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690172 0.0620900 0.0589224 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2378596746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000114 0.000064 0.000035 Rot= 1.000000 -0.000047 -0.000007 0.000013 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42390243. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3561. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2867 239. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3561. Iteration 1 A^-1*A deviation from orthogonality is 1.74D-15 for 1635 725. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -1795.44400764 A.U. after 7 cycles NFock= 7 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 0.000026557 -0.000009420 0.000063679 2 9 0.000000243 -0.000009108 -0.000002378 3 9 -0.000004008 0.000001224 -0.000005723 4 8 -0.000037562 0.000015675 0.000003843 5 7 0.000018017 -0.000013707 -0.000021911 6 7 -0.000022674 0.000010991 -0.000029525 7 7 0.000011558 -0.000005895 0.000053125 8 7 -0.000039358 0.000062468 0.000040791 9 7 0.000047171 0.000037321 -0.000002586 10 6 0.000020047 0.000016985 -0.000037022 11 6 0.000000579 -0.000019559 0.000032038 12 6 -0.000023063 -0.000007013 0.000013976 13 6 0.000006152 -0.000012917 0.000095185 14 6 -0.000003104 0.000020596 0.000028784 15 6 0.000004834 0.000017355 -0.000093346 16 6 0.000031119 0.000017155 -0.000048649 17 6 -0.000009235 -0.000002031 -0.000013933 18 6 0.000042111 0.000017811 0.000017200 19 6 -0.000014261 -0.000004012 -0.000012916 20 6 0.000033401 0.000015955 -0.000019822 21 6 -0.000003172 -0.000011467 -0.000013282 22 6 -0.000026469 -0.000022970 -0.000027069 23 6 -0.000016366 -0.000010978 0.000035875 24 6 -0.000039414 -0.000000488 -0.000010462 25 6 0.000007042 -0.000040428 -0.000033468 26 6 -0.000022147 -0.000009253 0.000022362 27 6 0.000007004 -0.000030111 0.000042333 28 6 0.000050766 0.000015184 -0.000015583 29 6 0.000001456 0.000021831 -0.000043085 30 6 0.000010006 0.000011727 0.000037327 31 6 -0.000061297 -0.000052533 -0.000012283 32 1 -0.000013946 0.000005124 -0.000015108 33 1 -0.000003862 -0.000006722 -0.000004296 34 1 0.000021288 -0.000001857 0.000007076 35 1 0.000005152 -0.000001953 -0.000018808 36 1 0.000000022 0.000003186 -0.000002072 37 1 0.000004899 0.000001272 -0.000003043 38 1 0.000010278 -0.000021053 0.000008906 39 1 -0.000011271 0.000002762 -0.000009801 40 1 0.000004378 0.000000251 -0.000000067 41 1 0.000003013 0.000003353 0.000001581 42 1 0.000008424 -0.000006113 -0.000002967 43 1 -0.000015890 -0.000015639 0.000000670 44 1 -0.000001414 0.000002058 0.000011633 45 1 0.000008365 0.000012016 -0.000018079 46 1 -0.000004499 0.000004164 -0.000005530 47 1 -0.000010639 -0.000000817 -0.000007485 48 1 -0.000000229 -0.000000418 0.000013918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095185 RMS 0.000024321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052221 RMS 0.000013327 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= -3.00D-07 DEPred=-3.60D-07 R= 8.32D-01 Trust test= 8.32D-01 RLast= 6.64D-03 DXMaxT set to 3.76D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00148 0.00243 0.00345 0.00621 0.00688 Eigenvalues --- 0.00945 0.00994 0.01172 0.01463 0.01524 Eigenvalues --- 0.01584 0.01662 0.01735 0.01896 0.02003 Eigenvalues --- 0.02012 0.02060 0.02089 0.02095 0.02110 Eigenvalues --- 0.02115 0.02130 0.02131 0.02139 0.02163 Eigenvalues --- 0.02167 0.02189 0.02197 0.02227 0.02231 Eigenvalues --- 0.02240 0.02333 0.02443 0.02452 0.02715 Eigenvalues --- 0.02930 0.03752 0.04232 0.04806 0.05010 Eigenvalues --- 0.05325 0.05509 0.05618 0.05776 0.05867 Eigenvalues --- 0.06758 0.07163 0.08000 0.09359 0.12858 Eigenvalues --- 0.14880 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16009 Eigenvalues --- 0.16016 0.16053 0.16100 0.16182 0.17071 Eigenvalues --- 0.17451 0.18825 0.19064 0.21865 0.22175 Eigenvalues --- 0.22488 0.23075 0.23224 0.23640 0.24008 Eigenvalues --- 0.24184 0.24610 0.24887 0.24939 0.24997 Eigenvalues --- 0.25002 0.25132 0.25290 0.25500 0.25701 Eigenvalues --- 0.26430 0.26896 0.27413 0.28467 0.30206 Eigenvalues --- 0.30569 0.31945 0.32308 0.33538 0.34420 Eigenvalues --- 0.34520 0.34561 0.34656 0.34839 0.35109 Eigenvalues --- 0.35295 0.35421 0.35436 0.35524 0.35532 Eigenvalues --- 0.35598 0.35634 0.35750 0.35886 0.36018 Eigenvalues --- 0.36163 0.39782 0.40689 0.41125 0.41757 Eigenvalues --- 0.42124 0.42425 0.43322 0.44812 0.45449 Eigenvalues --- 0.45929 0.46140 0.46694 0.46920 0.47045 Eigenvalues --- 0.47463 0.47632 0.48381 0.48956 0.51162 Eigenvalues --- 0.51493 0.53030 0.53749 0.54793 0.59066 Eigenvalues --- 0.61242 0.64519 1.25711 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-5.00756948D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18604 0.12766 -0.13486 -0.11464 -0.07663 RFO-DIIS coefs: -0.02974 0.00223 0.01396 0.00339 0.02259 Iteration 1 RMS(Cart)= 0.00159258 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000015 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33763 0.00005 0.00011 0.00003 0.00015 3.33778 R2 3.25778 -0.00003 0.00016 -0.00020 -0.00004 3.25774 R3 2.57277 -0.00000 0.00012 -0.00009 0.00003 2.57280 R4 2.54986 0.00000 -0.00021 0.00015 -0.00006 2.54979 R5 2.67604 -0.00002 -0.00016 0.00008 -0.00008 2.67596 R6 1.84899 -0.00002 0.00001 -0.00003 -0.00002 1.84897 R7 2.57550 -0.00004 -0.00000 -0.00009 -0.00009 2.57541 R8 2.75639 -0.00001 -0.00007 0.00007 0.00000 2.75639 R9 2.54540 0.00001 0.00011 -0.00005 0.00006 2.54546 R10 2.45689 -0.00000 -0.00012 0.00010 -0.00002 2.45687 R11 2.61733 0.00003 -0.00004 0.00008 0.00004 2.61737 R12 2.50763 -0.00000 0.00001 -0.00000 0.00001 2.50764 R13 2.50978 0.00003 -0.00015 0.00014 -0.00000 2.50978 R14 2.56819 0.00003 -0.00005 0.00008 0.00003 2.56822 R15 2.20057 0.00005 -0.00003 0.00006 0.00003 2.20060 R16 2.97111 -0.00002 0.00023 -0.00021 0.00002 2.97113 R17 2.93937 -0.00000 0.00002 -0.00000 0.00002 2.93939 R18 2.91502 -0.00003 0.00014 -0.00013 0.00001 2.91503 R19 2.91007 -0.00003 0.00007 -0.00010 -0.00003 2.91003 R20 2.85867 -0.00002 0.00002 -0.00007 -0.00004 2.85863 R21 2.06550 -0.00000 0.00000 -0.00003 -0.00003 2.06547 R22 2.06320 -0.00001 0.00002 -0.00002 -0.00000 2.06319 R23 2.05797 -0.00000 -0.00000 -0.00001 -0.00001 2.05796 R24 2.64309 -0.00005 0.00002 -0.00008 -0.00005 2.64303 R25 2.64658 0.00003 -0.00000 0.00004 0.00004 2.64662 R26 2.06111 0.00001 -0.00004 0.00006 0.00002 2.06112 R27 2.06474 -0.00000 -0.00001 -0.00001 -0.00001 2.06473 R28 2.06591 0.00000 -0.00001 0.00000 -0.00001 2.06590 R29 2.62241 0.00001 -0.00007 0.00005 -0.00002 2.62239 R30 2.63618 -0.00002 -0.00002 -0.00001 -0.00004 2.63614 R31 2.04669 0.00000 0.00001 -0.00001 0.00000 2.04669 R32 2.59823 0.00000 -0.00003 0.00003 -0.00000 2.59823 R33 2.78599 -0.00002 0.00008 -0.00007 0.00000 2.78599 R34 2.62595 -0.00001 0.00009 -0.00006 0.00003 2.62598 R35 2.04658 -0.00000 0.00001 -0.00001 0.00000 2.04658 R36 2.62404 0.00002 0.00000 0.00003 0.00004 2.62408 R37 2.04813 -0.00000 0.00002 -0.00001 0.00001 2.04814 R38 2.04227 -0.00001 0.00002 -0.00004 -0.00002 2.04225 R39 2.04068 -0.00001 0.00001 -0.00002 -0.00002 2.04067 R40 2.65940 0.00002 -0.00005 0.00008 0.00003 2.65943 R41 2.65839 -0.00003 0.00009 -0.00008 0.00001 2.65840 R42 2.04318 -0.00000 0.00000 -0.00001 -0.00001 2.04317 R43 2.62204 0.00003 -0.00005 0.00008 0.00003 2.62207 R44 2.04916 -0.00002 0.00004 -0.00008 -0.00004 2.04912 R45 2.62400 0.00001 -0.00005 0.00004 -0.00001 2.62399 R46 2.04681 0.00001 -0.00003 0.00002 -0.00001 2.04681 R47 2.65842 -0.00002 0.00003 -0.00003 0.00001 2.65842 R48 2.04918 -0.00001 0.00003 -0.00004 -0.00002 2.04916 R49 2.65595 0.00001 -0.00002 0.00003 0.00002 2.65596 R50 2.04946 -0.00001 0.00004 -0.00006 -0.00001 2.04945 R51 2.70505 -0.00001 0.00001 -0.00005 -0.00004 2.70500 A1 1.55810 -0.00001 -0.00002 -0.00003 -0.00006 1.55805 A2 1.87533 -0.00000 0.00005 -0.00009 -0.00003 1.87530 A3 2.10149 -0.00002 0.00013 -0.00005 0.00008 2.10157 A4 1.90671 -0.00001 -0.00003 -0.00003 -0.00006 1.90665 A5 2.27484 0.00003 -0.00009 0.00008 -0.00001 2.27484 A6 1.96247 -0.00002 0.00014 -0.00016 -0.00002 1.96244 A7 1.79289 0.00001 0.00008 -0.00003 0.00005 1.79294 A8 1.79322 -0.00004 0.00020 -0.00028 -0.00008 1.79314 A9 1.87053 0.00001 0.00006 -0.00003 0.00002 1.87056 A10 1.90395 0.00000 0.00002 0.00013 0.00015 1.90410 A11 1.93050 -0.00001 0.00004 -0.00005 -0.00001 1.93049 A12 1.91944 -0.00001 0.00002 -0.00008 -0.00006 1.91938 A13 1.91044 -0.00001 -0.00011 0.00003 -0.00008 1.91036 A14 1.92815 0.00001 -0.00002 -0.00000 -0.00002 1.92812 A15 1.94560 0.00001 -0.00006 0.00008 0.00002 1.94562 A16 1.97975 -0.00000 0.00002 -0.00004 -0.00003 1.97972 A17 1.85182 -0.00001 -0.00002 -0.00006 -0.00009 1.85173 A18 1.91840 -0.00001 0.00001 -0.00004 -0.00003 1.91836 A19 1.89477 -0.00000 0.00013 -0.00010 0.00003 1.89480 A20 1.86895 0.00001 -0.00008 0.00018 0.00010 1.86905 A21 1.95465 -0.00003 0.00003 -0.00006 -0.00003 1.95461 A22 1.88921 0.00001 0.00011 -0.00004 0.00008 1.88929 A23 1.87285 0.00002 -0.00008 0.00011 0.00003 1.87288 A24 1.89745 0.00000 -0.00002 -0.00001 -0.00002 1.89743 A25 1.94216 0.00001 -0.00012 0.00012 -0.00000 1.94216 A26 1.90638 -0.00001 0.00009 -0.00013 -0.00004 1.90633 A27 2.14532 0.00003 0.00005 0.00006 0.00011 2.14543 A28 2.11013 -0.00003 -0.00004 -0.00004 -0.00007 2.11005 A29 2.02773 -0.00001 -0.00001 -0.00002 -0.00004 2.02770 A30 1.92865 0.00002 -0.00020 0.00026 0.00005 1.92871 A31 1.93236 -0.00000 0.00001 -0.00004 -0.00003 1.93233 A32 1.91785 -0.00001 0.00003 -0.00007 -0.00004 1.91781 A33 1.89909 -0.00001 0.00007 -0.00006 0.00001 1.89909 A34 1.89558 -0.00001 0.00009 -0.00008 0.00001 1.89558 A35 1.88944 0.00000 0.00002 -0.00001 0.00000 1.88944 A36 1.97869 0.00001 -0.00007 0.00009 0.00002 1.97871 A37 2.10680 -0.00004 0.00014 -0.00021 -0.00007 2.10673 A38 2.19705 0.00003 -0.00007 0.00012 0.00005 2.19709 A39 2.08127 -0.00000 0.00002 -0.00002 0.00001 2.08128 A40 2.04066 -0.00001 -0.00003 -0.00000 -0.00004 2.04062 A41 2.16125 0.00001 0.00001 0.00002 0.00003 2.16128 A42 2.13340 0.00001 -0.00000 0.00003 0.00002 2.13342 A43 2.05954 0.00001 -0.00018 0.00020 0.00002 2.05956 A44 2.09023 -0.00002 0.00019 -0.00023 -0.00004 2.09019 A45 1.99869 -0.00000 -0.00004 0.00002 -0.00001 1.99868 A46 2.07747 -0.00001 -0.00001 -0.00001 -0.00002 2.07745 A47 2.20702 0.00001 0.00004 -0.00001 0.00003 2.20705 A48 2.04635 0.00000 0.00004 -0.00002 0.00002 2.04637 A49 2.11154 -0.00000 0.00007 -0.00005 0.00002 2.11156 A50 2.12530 0.00000 -0.00011 0.00007 -0.00003 2.12526 A51 2.06719 -0.00000 0.00006 -0.00004 0.00001 2.06720 A52 2.12071 -0.00000 0.00007 -0.00006 0.00001 2.12073 A53 2.09528 0.00000 -0.00013 0.00010 -0.00002 2.09526 A54 1.92906 0.00002 -0.00010 0.00017 0.00007 1.92913 A55 2.14369 -0.00002 0.00002 -0.00011 -0.00009 2.14360 A56 2.21042 -0.00000 0.00008 -0.00006 0.00002 2.21043 A57 1.92680 0.00002 -0.00001 0.00008 0.00007 1.92687 A58 2.10448 -0.00003 0.00007 -0.00019 -0.00012 2.10436 A59 2.25190 0.00001 -0.00006 0.00011 0.00005 2.25195 A60 2.06857 0.00001 0.00002 0.00001 0.00004 2.06861 A61 2.08416 -0.00000 0.00006 -0.00005 0.00002 2.08418 A62 2.13045 -0.00001 -0.00009 0.00004 -0.00005 2.13040 A63 2.12442 0.00003 -0.00003 0.00009 0.00006 2.12448 A64 2.08921 -0.00002 -0.00002 -0.00003 -0.00005 2.08916 A65 2.06956 -0.00001 0.00005 -0.00007 -0.00001 2.06955 A66 2.00286 0.00001 -0.00015 0.00017 0.00002 2.00288 A67 2.12314 -0.00000 0.00005 -0.00007 -0.00001 2.12312 A68 2.15718 -0.00001 0.00010 -0.00010 -0.00000 2.15718 A69 2.11119 0.00000 -0.00003 0.00003 0.00000 2.11119 A70 2.10066 0.00001 0.00000 0.00006 0.00006 2.10073 A71 2.07132 -0.00001 0.00002 -0.00009 -0.00006 2.07126 A72 2.11144 0.00002 -0.00008 0.00011 0.00003 2.11147 A73 2.07528 -0.00001 -0.00008 0.00005 -0.00003 2.07525 A74 2.09646 -0.00001 0.00016 -0.00016 0.00001 2.09647 A75 2.09260 -0.00001 0.00002 -0.00005 -0.00002 2.09258 A76 2.09776 0.00000 0.00005 -0.00003 0.00001 2.09777 A77 2.09282 0.00000 -0.00007 0.00008 0.00001 2.09283 A78 2.09226 -0.00001 0.00006 -0.00009 -0.00003 2.09224 A79 2.09863 0.00000 0.00001 0.00001 0.00002 2.09865 A80 2.09229 0.00000 -0.00006 0.00008 0.00001 2.09230 A81 2.08931 0.00001 -0.00003 0.00007 0.00004 2.08934 A82 2.09636 0.00000 -0.00002 -0.00001 -0.00003 2.09633 A83 2.09752 -0.00001 0.00005 -0.00006 -0.00001 2.09751 A84 3.14185 -0.00003 -0.00027 -0.00029 -0.00056 3.14129 A85 3.14183 -0.00004 0.00037 -0.00150 -0.00114 3.14070 D1 0.00675 -0.00000 0.00002 -0.00002 -0.00000 0.00675 D2 3.11190 -0.00000 0.00005 -0.00013 -0.00008 3.11181 D3 -0.00379 0.00001 -0.00000 0.00012 0.00012 -0.00367 D4 3.13367 0.00000 0.00028 0.00004 0.00032 3.13400 D5 -2.80104 0.00000 -0.00059 0.00018 -0.00041 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-3.08896 -0.00000 0.00060 -0.00028 0.00032 -3.08864 D43 1.10753 0.00001 0.00045 -0.00019 0.00026 1.10779 D44 -0.99273 0.00001 0.00043 -0.00009 0.00034 -0.99240 D45 -0.97821 -0.00001 0.00047 -0.00030 0.00017 -0.97804 D46 -3.06490 0.00000 0.00032 -0.00021 0.00011 -3.06479 D47 1.11802 0.00000 0.00029 -0.00011 0.00018 1.11820 D48 -3.10257 -0.00000 0.00075 -0.00043 0.00033 -3.10224 D49 0.04323 0.00000 0.00061 -0.00018 0.00044 0.04367 D50 1.12342 -0.00001 0.00073 -0.00037 0.00036 1.12378 D51 -2.01396 -0.00000 0.00059 -0.00013 0.00046 -2.01350 D52 -0.99268 -0.00000 0.00079 -0.00029 0.00050 -0.99218 D53 2.15312 0.00000 0.00065 -0.00004 0.00060 2.15372 D54 1.12878 0.00000 0.00034 -0.00050 -0.00017 1.12862 D55 -0.97656 -0.00000 0.00038 -0.00057 -0.00019 -0.97675 D56 -3.06285 0.00000 0.00034 -0.00049 -0.00015 -3.06300 D57 -1.08181 0.00000 0.00035 -0.00047 -0.00012 -1.08193 D58 3.09603 0.00000 0.00039 -0.00054 -0.00014 3.09588 D59 1.00975 0.00000 0.00035 -0.00045 -0.00010 1.00964 D60 -3.12077 -0.00000 0.00036 -0.00060 -0.00024 -3.12101 D61 1.05707 -0.00001 0.00040 -0.00067 -0.00026 1.05680 D62 -1.02922 -0.00000 0.00036 -0.00058 -0.00022 -1.02944 D63 1.96058 -0.00000 -0.00012 0.00017 0.00005 1.96063 D64 -1.22230 -0.00000 -0.00009 0.00004 -0.00005 -1.22235 D65 -2.13136 0.00000 -0.00018 0.00020 0.00003 -2.13134 D66 0.96894 0.00000 -0.00014 0.00008 -0.00007 0.96887 D67 -0.07631 0.00000 -0.00005 0.00016 0.00010 -0.07620 D68 3.02399 0.00000 -0.00002 0.00003 0.00001 3.02400 D69 -0.00164 -0.00000 -0.00001 -0.00001 -0.00002 -0.00166 D70 3.14095 0.00000 -0.00005 0.00009 0.00004 3.14100 D71 3.13593 -0.00001 0.00012 -0.00024 -0.00012 3.13581 D72 -0.00466 -0.00000 0.00008 -0.00014 -0.00006 -0.00472 D73 -3.14131 -0.00000 0.00003 -0.00006 -0.00003 -3.14135 D74 0.00773 -0.00000 0.00000 -0.00004 -0.00003 0.00770 D75 0.00422 0.00000 -0.00011 0.00017 0.00006 0.00428 D76 -3.12993 0.00000 -0.00013 0.00019 0.00007 -3.12986 D77 -3.13878 0.00000 -0.00006 0.00013 0.00007 -3.13871 D78 0.00292 0.00000 -0.00005 0.00012 0.00007 0.00298 D79 0.00183 0.00000 -0.00002 0.00003 0.00001 0.00184 D80 -3.13966 0.00000 -0.00001 0.00002 0.00001 -3.13965 D81 -0.00107 -0.00000 0.00006 -0.00009 -0.00002 -0.00109 D82 -3.14131 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D83 3.13295 -0.00000 0.00008 -0.00011 -0.00003 3.13293 D84 -0.00729 0.00000 0.00002 -0.00002 -0.00000 -0.00730 D85 0.00042 -0.00001 -0.00002 -0.00019 -0.00021 0.00021 D86 -3.13659 -0.00001 -0.00033 -0.00011 -0.00044 -3.13703 D87 3.13892 -0.00000 0.00009 -0.00006 0.00003 3.13895 D88 0.00191 -0.00000 -0.00022 0.00002 -0.00020 0.00171 D89 -3.06407 -0.00001 -0.00179 -0.00075 -0.00254 -3.06661 D90 0.07807 -0.00002 -0.00174 -0.00087 -0.00261 0.07546 D91 0.08074 -0.00002 -0.00191 -0.00088 -0.00279 0.07795 D92 -3.06030 -0.00002 -0.00186 -0.00100 -0.00286 -3.06316 D93 -3.14133 -0.00000 0.00002 -0.00004 -0.00002 -3.14136 D94 0.00168 0.00000 -0.00003 0.00006 0.00003 0.00171 D95 0.00015 -0.00000 0.00002 -0.00003 -0.00002 0.00013 D96 -3.14002 0.00000 -0.00004 0.00007 0.00003 -3.13999 D97 3.14099 0.00000 -0.00004 0.00007 0.00003 3.14101 D98 -0.00204 -0.00000 0.00001 -0.00004 -0.00003 -0.00207 D99 -0.00193 -0.00000 0.00002 -0.00002 0.00001 -0.00192 D100 3.13823 -0.00000 0.00008 -0.00012 -0.00005 3.13818 D101 -3.13761 -0.00000 -0.00009 -0.00009 -0.00018 -3.13779 D102 0.00971 -0.00000 -0.00021 -0.00017 -0.00038 0.00933 D103 0.00344 -0.00000 -0.00014 0.00002 -0.00011 0.00332 D104 -3.13243 -0.00000 -0.00026 -0.00006 -0.00031 -3.13274 D105 3.13849 0.00000 0.00006 0.00008 0.00014 3.13863 D106 -0.00124 0.00000 0.00003 0.00010 0.00013 -0.00111 D107 -0.00257 0.00000 0.00011 -0.00003 0.00008 -0.00249 D108 3.14089 0.00000 0.00008 -0.00002 0.00006 3.14095 D109 -0.00199 -0.00000 0.00009 -0.00003 0.00006 -0.00194 D110 -3.14078 0.00000 0.00000 -0.00001 -0.00001 -3.14078 D111 3.13397 0.00000 0.00020 0.00005 0.00025 3.13422 D112 -0.00481 0.00000 0.00012 0.00007 0.00019 -0.00462 D113 0.00027 0.00000 -0.00002 0.00004 0.00002 0.00029 D114 -3.14020 -0.00000 -0.00002 -0.00001 -0.00004 -3.14023 D115 3.13997 0.00000 0.00000 0.00003 0.00004 3.14001 D116 -0.00049 -0.00000 0.00000 -0.00003 -0.00002 -0.00052 D117 -0.00037 0.00000 0.00000 0.00004 0.00005 -0.00033 D118 -3.14106 0.00000 -0.00005 0.00009 0.00004 -3.14103 D119 3.13842 0.00000 0.00009 0.00002 0.00011 3.13852 D120 -0.00227 0.00000 0.00003 0.00006 0.00010 -0.00217 D121 0.00123 -0.00000 -0.00003 -0.00005 -0.00008 0.00115 D122 -3.14127 -0.00000 0.00002 -0.00010 -0.00008 -3.14134 D123 -3.14149 -0.00000 -0.00003 0.00001 -0.00002 -3.14151 D124 -0.00080 -0.00000 0.00002 -0.00004 -0.00001 -0.00082 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.009871 0.000006 NO RMS Displacement 0.001593 0.000004 NO Predicted change in Energy=-2.047186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764536 -1.772082 2.576572 2 9 0 -3.578687 -1.135160 1.744479 3 9 0 -7.048444 -1.132707 -1.421324 4 8 0 -0.881681 0.271396 -1.280213 5 7 0 -2.123616 2.065894 0.707212 6 7 0 1.551707 -1.020818 0.242489 7 7 0 -1.802176 2.769120 -0.415065 8 7 0 -3.447336 3.821033 0.727403 9 7 0 8.667188 0.999613 -1.656410 10 6 0 -1.573589 -0.217990 -0.145757 11 6 0 -0.893025 -1.574954 0.263467 12 6 0 -1.444111 0.811892 1.012704 13 6 0 -3.058172 -0.468524 -0.481549 14 6 0 -0.817251 -2.549115 -0.926756 15 6 0 0.479950 -1.399255 0.873709 16 6 0 -3.987746 -0.910184 0.465554 17 6 0 -3.546568 -0.264527 -1.778216 18 6 0 2.666332 -0.990734 1.064121 19 6 0 -5.326982 -1.140849 0.184520 20 6 0 -4.883290 -0.482052 -2.112653 21 6 0 -3.104676 2.709621 1.368684 22 6 0 2.426746 -1.367031 2.364665 23 6 0 -5.751157 -0.916761 -1.119655 24 6 0 3.961367 -0.571451 0.497908 25 6 0 -2.627155 3.806822 -0.356154 26 6 0 5.146272 -0.604883 1.256467 27 6 0 4.027509 -0.123713 -0.834059 28 6 0 6.355992 -0.202313 0.708941 29 6 0 5.232488 0.280719 -1.393119 30 6 0 6.408176 0.244987 -0.623808 31 6 0 7.653810 0.660702 -1.193509 32 1 0 -1.532620 -2.014795 1.032954 33 1 0 -0.385861 1.026870 1.173660 34 1 0 -1.875878 0.425723 1.934888 35 1 0 -0.168073 -2.149523 -1.706833 36 1 0 -1.810176 -2.721572 -1.348833 37 1 0 -0.414212 -3.509916 -0.595747 38 1 0 -1.073847 1.228168 -1.350853 39 1 0 -2.849413 0.066888 -2.537929 40 1 0 -6.007711 -1.481323 0.954964 41 1 0 -5.248599 -0.320641 -3.120213 42 1 0 -3.525185 2.343221 2.294350 43 1 0 3.116144 -1.424760 3.193837 44 1 0 -2.629401 4.573714 -1.118299 45 1 0 5.130013 -0.952631 2.283412 46 1 0 3.118839 -0.096392 -1.422895 47 1 0 7.261598 -0.233910 1.304541 48 1 0 5.269570 0.624992 -2.420876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467844 0.000000 3 F 8.799694 4.696970 0.000000 4 O 4.664828 4.289639 6.326166 0.000000 5 N 5.154221 3.666047 6.246250 2.951691 0.000000 6 N 2.575264 5.346962 8.760330 3.147986 4.822008 7 N 6.013353 4.802398 6.615145 2.799003 1.362848 8 N 7.241701 5.061180 6.490342 4.817990 2.198444 9 N 9.383621 12.887387 15.861372 9.583983 11.097978 10 C 3.910639 2.904240 5.695420 1.416060 2.499242 11 C 2.852512 3.098322 6.397130 2.406674 3.868725 12 C 3.741754 2.980423 6.412059 2.421968 1.458621 13 C 5.066011 2.381290 4.152900 2.433610 2.951240 14 C 3.921624 4.093934 6.409256 2.843302 5.067025 15 C 1.766276 4.159390 7.874957 3.047046 4.337457 16 C 5.271001 1.361468 3.602457 3.753861 3.520002 17 C 6.310509 3.628831 3.625498 2.763484 3.692290 18 C 2.552419 6.283630 10.028682 4.435907 5.693326 19 C 6.574721 2.343083 2.354195 4.888822 4.562670 20 C 7.453250 4.123834 2.364145 4.156141 4.696750 21 C 6.042802 3.892075 6.172596 4.231229 1.347000 22 C 1.723924 6.041823 10.206265 5.187993 5.936154 23 C 7.539756 3.601470 1.349292 5.014907 5.039120 24 C 3.997760 7.663167 11.189923 5.227544 6.635240 25 C 7.157417 5.453555 6.714263 4.049667 2.101221 26 C 4.722779 8.754671 12.496409 6.598395 7.764406 27 C 4.999653 8.094820 11.137310 4.945232 6.708669 28 C 6.100542 10.031969 13.604506 7.520974 8.777729 29 C 6.319418 9.459707 12.362033 6.115219 7.855604 30 C 6.794238 10.356207 13.550449 7.319397 8.824896 31 C 8.221560 11.748442 14.812983 8.544804 10.059093 32 H 2.778235 2.338037 6.101301 3.316795 4.136110 33 H 3.335523 3.897993 7.469118 2.614971 2.077724 34 H 3.494837 2.317794 6.359898 3.368845 2.063668 35 H 4.399975 4.957094 6.960958 2.559705 5.236555 36 H 4.789517 3.900374 5.474413 3.134432 5.219712 37 H 3.804355 4.596741 7.095473 3.871090 5.975736 38 H 5.273123 4.630402 6.424523 0.978433 2.457525 39 H 6.526910 4.507303 4.507515 2.344279 3.879915 40 H 6.969755 2.577464 2.617519 5.860394 5.265959 41 H 8.409389 5.207425 2.604824 4.775571 5.487280 42 H 5.951224 3.521982 6.188834 4.904903 2.135489 43 H 2.455954 6.856039 11.167088 6.235116 6.769273 44 H 8.089500 6.456616 7.223781 4.646578 3.142844 45 H 4.451386 8.727269 12.730763 7.094937 8.013179 46 H 4.934209 7.481187 10.219960 4.019924 6.057736 47 H 6.796753 10.886578 14.595049 8.558579 9.681329 48 H 7.142534 9.936799 12.482871 6.266102 8.156000 6 7 8 9 10 6 N 0.000000 7 N 5.103385 0.000000 8 N 6.976324 2.262367 0.000000 9 N 7.636623 10.690167 12.665096 0.000000 10 C 3.250037 3.007924 4.537295 10.422962 0.000000 11 C 2.506836 4.489759 5.988022 10.085236 1.572253 12 C 3.595411 2.448975 3.626188 10.459338 1.555459 13 C 4.698963 3.473368 4.473624 11.875176 1.542567 14 C 3.052014 5.432820 7.087480 10.152854 2.572188 15 C 1.300122 4.923859 6.534247 8.898704 2.579093 16 C 5.545047 4.369151 4.769174 12.972949 2.584761 17 C 5.536031 3.755543 4.793722 12.279606 2.561199 18 C 1.385054 6.024289 7.787388 6.882807 4.476367 19 C 6.879981 5.298266 5.333673 14.276112 3.879267 20 C 6.873583 4.790114 5.352048 13.638875 3.859084 21 C 6.071770 2.209481 1.328116 12.274041 3.634373 22 C 2.321463 6.535934 8.006340 7.791865 4.860575 23 C 7.429542 5.447626 5.582643 14.555043 4.346129 24 C 2.464473 6.723939 8.616000 5.408704 5.583455 25 C 6.413063 1.326984 1.359041 11.710392 4.165740 26 C 3.757931 7.903090 9.680843 4.843150 6.875496 27 C 2.844881 6.521447 8.594911 4.844041 5.644019 28 C 4.895782 8.754914 10.596834 3.518684 7.975526 29 C 4.232890 7.525638 9.610920 3.518990 6.937385 30 C 5.092938 8.592130 10.570950 2.595932 8.009460 31 C 6.490397 9.719417 11.700984 1.164505 9.328171 32 H 3.335552 5.005523 6.149503 10.970662 2.149313 33 H 2.968885 2.750532 4.168827 9.485132 2.168233 34 H 4.087179 3.319522 3.931365 11.152713 2.198824 35 H 2.833986 5.341537 7.233714 9.379842 2.853639 36 H 4.089881 5.569532 7.056679 11.122813 2.787703 37 H 3.280714 6.433147 8.043219 10.194738 3.519008 38 H 3.806601 1.944401 4.083570 9.748506 1.947658 39 H 5.318241 3.592397 5.011337 11.587888 2.726054 40 H 7.606871 6.134311 5.892562 15.110492 4.740151 41 H 7.618542 5.361183 5.933140 14.054712 4.729020 42 H 6.426642 3.238994 2.155299 12.886727 4.040131 43 H 3.364682 7.402883 8.756763 7.759933 5.882412 44 H 7.115630 2.106039 2.154568 11.860720 5.002101 45 H 4.119987 8.317960 9.938811 5.643142 7.167904 46 H 2.466570 5.783016 7.942585 5.660383 4.864643 47 H 5.860890 9.701919 11.465466 3.502070 8.953443 48 H 4.860525 7.657033 9.803611 3.502650 7.260551 11 12 13 14 15 11 C 0.000000 12 C 2.561656 0.000000 13 C 2.543049 2.545084 0.000000 14 C 1.539923 3.930753 3.090113 0.000000 15 C 1.512722 2.934365 3.901448 2.499317 0.000000 16 C 3.171759 3.120096 1.398633 3.831013 4.512881 17 C 3.595411 3.656260 1.400532 3.659713 4.953097 18 C 3.694778 4.488634 5.952458 4.304358 2.232356 19 C 4.455856 4.424452 2.458285 4.853433 5.853393 20 C 4.771015 4.823909 2.447802 4.712936 6.206768 21 C 4.946765 2.546679 3.677789 6.177027 5.475163 22 C 3.934355 4.643171 6.244404 4.770146 2.452346 23 C 5.093887 5.107430 2.803616 5.200502 6.559954 24 C 4.962570 5.603377 7.088290 5.364328 3.598159 25 C 5.688115 3.498996 4.298847 6.633195 6.186267 26 C 6.196789 6.745355 8.387622 6.641544 4.748904 27 C 5.246172 5.850172 7.102819 5.418752 4.138678 28 C 7.391268 7.871626 9.492873 7.722591 5.998974 29 C 6.611332 7.116678 8.374209 6.695133 5.526974 30 C 7.576739 8.041017 9.494266 7.752779 6.331662 31 C 8.953732 9.362819 10.794841 9.062724 7.744745 32 H 1.093002 2.828145 2.648015 2.153535 2.110614 33 H 2.802705 1.091794 3.480972 4.169595 2.593392 34 H 2.786100 1.089024 2.834902 4.261380 3.163316 35 H 2.176642 4.218309 3.560864 1.090700 2.764424 36 H 2.180690 4.265703 2.717702 1.092607 3.454402 37 H 2.170619 4.725021 4.031580 1.093227 2.722814 38 H 3.239787 2.428329 2.751727 3.809668 3.777078 39 H 3.790899 3.890616 2.135168 3.683617 4.987335 40 H 5.162068 5.107702 3.433528 5.623337 6.488689 41 H 5.656289 5.730424 3.432548 5.423485 7.066194 42 H 5.138565 2.884174 3.978647 6.453169 5.662637 43 H 4.968205 5.527737 7.248795 5.806467 3.511860 44 H 6.536849 4.483012 5.100339 7.352229 7.022287 45 H 6.383139 6.924402 8.655967 6.944343 4.879531 46 H 4.596196 5.251441 6.259400 4.664205 3.733039 47 H 8.329472 8.773154 10.475820 8.695209 6.894518 48 H 7.072697 7.543070 8.620212 7.025436 6.155674 16 17 18 19 20 16 C 0.000000 17 C 2.376134 0.000000 18 C 6.681432 6.870691 0.000000 19 C 1.387710 2.791083 8.042966 0.000000 20 C 2.762688 1.394987 8.206549 2.430614 0.000000 21 C 3.833855 4.352448 6.862209 4.600762 5.046777 22 C 6.705300 7.352514 1.374924 8.057573 8.617783 23 C 2.371191 2.391511 8.696463 1.389609 1.388601 24 C 7.956393 7.851372 1.474283 9.311060 9.222308 25 C 4.977606 4.409475 7.283868 5.662230 5.154598 26 C 9.173278 9.213610 2.517137 10.541602 10.581028 27 C 8.157932 7.633997 2.491509 9.464596 9.009192 28 C 10.370788 10.210315 3.789638 11.732338 11.591424 29 C 9.480804 8.804398 3.773563 10.770897 10.169981 30 C 10.516478 10.034401 4.286899 11.844318 11.412381 31 C 11.863642 11.253728 5.718310 13.177462 12.622582 32 H 2.751318 3.875836 4.322138 3.985072 4.844701 33 H 4.150562 4.513463 3.660411 5.485625 5.770924 34 H 2.898893 4.129745 4.836967 4.174692 5.123590 35 H 4.565647 3.869437 4.129750 5.586500 5.017810 36 H 3.363768 3.039161 5.371897 4.149431 3.878517 37 H 4.544790 4.662879 4.311750 5.509682 5.607283 38 H 4.045082 2.919782 4.974391 5.104779 4.244649 39 H 3.357287 1.083063 6.672089 3.874107 2.149150 40 H 2.155454 3.874028 8.688591 1.083004 3.416598 41 H 3.846431 2.168182 8.977963 3.405898 1.083827 42 H 3.760732 4.835970 7.138879 4.453830 5.408170 43 H 7.627160 8.393997 2.219549 8.967885 9.645645 44 H 5.867438 4.968427 7.985664 6.452172 5.624014 45 H 9.297309 9.604863 2.749154 10.667217 10.945916 46 H 7.398111 6.676989 2.681392 8.660633 8.041055 47 H 11.300840 11.239252 4.663373 12.670806 12.618917 48 H 9.817644 8.884174 4.640326 11.054103 10.217686 21 22 23 24 25 21 C 0.000000 22 C 6.943176 0.000000 23 C 5.132869 8.900637 0.000000 24 C 7.839174 2.544168 9.852354 0.000000 25 C 2.099271 7.727453 5.714418 7.956590 0.000000 26 C 8.892506 3.033940 11.157830 1.407312 9.082392 27 C 7.984230 3.786835 9.814928 1.406763 7.743517 28 C 9.920628 4.420064 12.265287 2.432083 9.894672 29 C 9.112378 4.970735 11.052114 2.432679 8.676560 30 C 10.026903 5.232719 12.224766 2.812773 9.715735 31 C 11.247573 6.640369 13.497666 4.244199 10.784130 32 H 4.990409 4.227249 4.861631 5.705560 6.084312 33 H 3.203379 3.880724 6.150073 4.680776 3.884824 34 H 2.654567 4.680945 5.113735 6.093660 4.152725 35 H 6.457068 4.891061 5.747635 4.939987 6.584032 36 H 6.209548 5.794511 4.340645 6.429944 6.653781 37 H 7.055510 4.628935 5.956670 5.382968 7.647822 38 H 3.703356 5.726630 5.150864 5.657732 3.170433 39 H 4.723433 7.343665 3.376268 7.484017 4.335510 40 H 5.114958 8.552215 2.165316 10.020942 6.411839 41 H 5.824868 9.491562 2.147127 9.898342 5.616756 42 H 1.080711 7.014014 5.218991 8.232313 3.158126 43 H 7.689141 1.079874 9.873870 2.951367 8.541508 44 H 3.144171 8.543308 6.315908 8.516048 1.081200 45 H 9.058638 2.736052 11.400966 2.167731 9.475936 46 H 7.375551 4.054520 8.913013 2.150586 7.027764 47 H 10.776275 5.077757 13.254237 3.414105 10.810775 48 H 9.425202 5.911955 11.203866 3.414993 8.760444 26 27 28 29 30 26 C 0.000000 27 C 2.419391 0.000000 28 C 1.387541 2.794434 0.000000 29 C 2.795000 1.388556 2.431921 0.000000 30 C 2.418700 2.418205 1.406776 1.405474 0.000000 31 C 3.727175 3.727541 2.459358 2.459071 1.431427 32 H 6.829745 6.162546 8.100635 7.544661 8.420672 33 H 5.768359 4.983234 6.868730 6.221812 7.071151 34 H 7.129725 6.543617 8.346320 7.850193 8.672089 35 H 6.277684 4.740101 7.224336 5.930477 7.081926 36 H 7.723997 6.410338 8.790188 7.656032 8.767408 37 H 6.541322 5.590353 7.647099 6.847623 7.787493 38 H 6.989139 5.302688 7.841655 6.377250 7.581287 39 H 8.875792 7.087423 9.764944 8.165381 9.455080 40 H 11.192425 10.283451 12.432118 11.617244 12.634354 41 H 11.282263 9.555703 12.220596 10.639440 11.934504 42 H 9.217520 8.539081 10.326225 9.723589 10.563611 43 H 2.923529 4.329811 4.262124 5.331767 5.310362 44 H 9.639422 8.152365 10.338594 8.961843 10.032955 45 H 1.084348 3.408996 2.131891 3.879244 3.394100 46 H 3.398239 1.083123 3.877513 2.147234 3.402178 47 H 2.148147 3.878799 1.084370 3.414601 2.162452 48 H 3.879516 2.149712 3.414749 1.084521 2.161084 31 32 33 34 35 31 C 0.000000 32 H 9.823743 0.000000 33 H 8.388914 3.253703 0.000000 34 H 10.032798 2.624393 1.777919 0.000000 35 H 8.327227 3.063752 4.293501 4.776047 0.000000 36 H 10.051414 2.499896 4.737348 4.548913 1.775361 37 H 9.101887 2.477678 4.869706 4.902023 1.773631 38 H 8.747501 4.050904 2.624312 3.476099 3.515103 39 H 10.605554 4.338036 4.557033 4.591582 3.576701 40 H 13.994333 4.507451 6.159875 4.655011 6.452366 41 H 13.082331 5.824727 6.625659 6.122610 5.581595 42 H 11.830721 4.955173 3.583864 2.554648 6.889443 43 H 6.647433 5.160287 4.728176 5.470787 5.943730 44 H 11.002806 7.017070 4.781908 5.205342 7.183762 45 H 4.589267 6.861671 5.964466 7.148695 6.739757 46 H 4.603452 5.598887 4.504081 6.041069 3.885841 47 H 2.682241 8.976836 7.751795 9.182914 8.242448 48 H 2.681848 8.072621 6.713129 8.370771 6.146198 36 37 38 39 40 36 H 0.000000 37 H 1.771254 0.000000 38 H 4.017789 4.843010 0.000000 39 H 3.204602 4.742974 2.431122 0.000000 40 H 4.946211 6.148750 6.082857 4.957026 0.000000 41 H 4.552473 6.317888 4.791451 2.499065 4.304706 42 H 6.470407 7.231184 4.532097 5.384169 4.752266 43 H 6.825408 5.583210 6.726683 8.406309 9.394705 44 H 7.344758 8.397928 3.696824 4.730247 7.237049 45 H 8.030479 6.750385 7.513432 9.378486 11.229123 46 H 5.585001 4.981844 4.397530 6.073714 9.532375 47 H 9.773737 8.559285 8.869523 10.820702 13.332396 48 H 7.903896 7.261814 6.461247 8.138984 11.958676 41 42 43 44 45 41 H 0.000000 42 H 6.275652 0.000000 43 H 10.538274 7.688563 0.000000 44 H 5.901066 4.174171 9.358819 0.000000 45 H 11.718113 9.261491 2.259967 10.115366 0.000000 46 H 8.540796 7.994541 4.804039 7.412485 4.302869 47 H 13.269928 11.134451 4.708753 11.261228 2.453243 48 H 10.583722 10.125877 6.353246 8.926525 4.963739 46 47 48 46 H 0.000000 47 H 4.961882 0.000000 48 H 2.478307 4.310989 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690008 0.0620858 0.0589240 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.2099897141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000052 0.000015 0.000056 Rot= 1.000000 -0.000056 -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= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2067. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1635 725. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2067. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 1649 1448. Error on total polarization charges = 0.01101 SCF Done: E(RB3LYP) = -1795.44400781 A.U. after 7 cycles NFock= 7 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 0.000022678 -0.000005465 0.000026327 2 9 0.000002058 -0.000009330 -0.000008138 3 9 -0.000024676 -0.000000999 -0.000008607 4 8 -0.000023757 0.000038335 0.000004151 5 7 -0.000010501 0.000026416 0.000013340 6 7 -0.000024270 0.000018393 -0.000007687 7 7 0.000028193 0.000004862 0.000020454 8 7 -0.000031966 0.000022431 0.000017015 9 7 0.000015774 -0.000007465 -0.000021519 10 6 -0.000009421 -0.000013926 -0.000004020 11 6 0.000003193 0.000005570 0.000011875 12 6 -0.000023907 -0.000013554 -0.000019796 13 6 0.000006704 -0.000005549 0.000053165 14 6 -0.000004513 0.000015103 0.000024360 15 6 0.000001537 -0.000001263 -0.000061219 16 6 0.000036963 0.000008924 -0.000022553 17 6 -0.000000014 0.000001078 -0.000005251 18 6 0.000047583 0.000006139 0.000013885 19 6 -0.000038105 -0.000002612 -0.000031388 20 6 0.000010044 0.000008932 -0.000016321 21 6 0.000011886 -0.000032398 0.000010650 22 6 -0.000021890 -0.000014127 -0.000019577 23 6 0.000024931 -0.000007329 0.000045467 24 6 -0.000030092 -0.000007504 -0.000012682 25 6 0.000020901 -0.000034277 -0.000032512 26 6 -0.000017961 0.000004221 0.000003463 27 6 0.000002411 -0.000022444 0.000044794 28 6 0.000027059 0.000006982 -0.000022861 29 6 0.000007072 0.000010533 -0.000024730 30 6 -0.000000884 -0.000016337 0.000003587 31 6 -0.000012900 0.000029861 0.000033138 32 1 -0.000010283 -0.000003987 -0.000003188 33 1 -0.000001677 0.000002448 -0.000007115 34 1 0.000015528 0.000000323 0.000006973 35 1 0.000001367 -0.000002842 -0.000010649 36 1 -0.000003566 0.000001307 -0.000006890 37 1 0.000005201 -0.000002324 -0.000005551 38 1 0.000008360 -0.000017104 0.000010827 39 1 -0.000009501 0.000004817 -0.000006325 40 1 0.000006783 -0.000000125 0.000001821 41 1 0.000005127 0.000003579 0.000003220 42 1 0.000004456 -0.000002304 0.000007389 43 1 -0.000008324 -0.000010850 0.000000791 44 1 -0.000002383 0.000003731 0.000008572 45 1 0.000005335 0.000007105 -0.000004299 46 1 -0.000004539 0.000005101 -0.000006796 47 1 -0.000006287 -0.000001903 -0.000004903 48 1 0.000000269 -0.000000174 0.000009313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061219 RMS 0.000017651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050475 RMS 0.000011024 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= -1.75D-07 DEPred=-2.05D-07 R= 8.56D-01 Trust test= 8.56D-01 RLast= 6.52D-03 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00108 0.00242 0.00346 0.00609 0.00681 Eigenvalues --- 0.00857 0.00957 0.01176 0.01463 0.01576 Eigenvalues --- 0.01626 0.01663 0.01738 0.01901 0.02006 Eigenvalues --- 0.02016 0.02081 0.02088 0.02110 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 0.02471 0.02903 Eigenvalues --- 0.03606 0.03780 0.04753 0.04940 0.05193 Eigenvalues --- 0.05509 0.05523 0.05621 0.05788 0.05873 Eigenvalues --- 0.06755 0.07446 0.08150 0.09377 0.12870 Eigenvalues --- 0.14870 0.15917 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16007 Eigenvalues --- 0.16015 0.16029 0.16099 0.16160 0.17078 Eigenvalues --- 0.17576 0.19008 0.19095 0.21833 0.22092 Eigenvalues --- 0.22438 0.22927 0.23207 0.23562 0.23948 Eigenvalues --- 0.24245 0.24626 0.24781 0.24971 0.24980 Eigenvalues --- 0.25001 0.25043 0.25185 0.25588 0.25660 Eigenvalues --- 0.26471 0.26982 0.27452 0.28491 0.30082 Eigenvalues --- 0.30815 0.31885 0.32697 0.33525 0.34422 Eigenvalues --- 0.34520 0.34641 0.34657 0.34814 0.35080 Eigenvalues --- 0.35317 0.35430 0.35441 0.35459 0.35538 Eigenvalues --- 0.35601 0.35634 0.35756 0.35897 0.36044 Eigenvalues --- 0.36162 0.39807 0.40724 0.41132 0.41805 Eigenvalues --- 0.42232 0.42506 0.43347 0.44737 0.45525 Eigenvalues --- 0.45796 0.46141 0.46607 0.46932 0.47070 Eigenvalues --- 0.47338 0.47770 0.48389 0.49629 0.50984 Eigenvalues --- 0.51262 0.52528 0.53770 0.55310 0.60235 Eigenvalues --- 0.61310 0.64688 1.25400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.13708295D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57518 0.14470 -0.39569 -0.33931 -0.23760 RFO-DIIS coefs: 0.13925 0.08403 0.02105 -0.00784 0.01623 Iteration 1 RMS(Cart)= 0.00191278 RMS(Int)= 0.00000173 Iteration 2 RMS(Cart)= 0.00000292 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 3.33778 0.00002 0.00036 -0.00014 0.00021 3.33799 R2 3.25774 -0.00002 0.00000 -0.00008 -0.00007 3.25767 R3 2.57280 -0.00001 0.00010 -0.00007 0.00003 2.57283 R4 2.54979 0.00003 -0.00020 0.00015 -0.00005 2.54974 R5 2.67596 -0.00001 -0.00022 0.00011 -0.00010 2.67586 R6 1.84897 -0.00002 -0.00003 -0.00000 -0.00004 1.84894 R7 2.57541 -0.00001 -0.00021 0.00012 -0.00009 2.57532 R8 2.75639 -0.00002 -0.00009 0.00007 -0.00003 2.75637 R9 2.54546 -0.00002 0.00021 -0.00016 0.00005 2.54551 R10 2.45687 -0.00000 -0.00009 0.00006 -0.00003 2.45685 R11 2.61737 0.00003 0.00006 0.00003 0.00009 2.61746 R12 2.50764 -0.00002 0.00003 -0.00004 -0.00001 2.50762 R13 2.50978 0.00002 -0.00013 0.00015 0.00001 2.50979 R14 2.56822 0.00004 0.00004 0.00003 0.00007 2.56829 R15 2.20060 0.00002 0.00004 -0.00001 0.00004 2.20063 R16 2.97113 -0.00001 0.00007 -0.00004 0.00003 2.97116 R17 2.93939 -0.00002 0.00010 -0.00010 -0.00000 2.93939 R18 2.91503 -0.00002 0.00019 -0.00018 0.00001 2.91504 R19 2.91003 -0.00002 -0.00001 -0.00004 -0.00005 2.90998 R20 2.85863 -0.00001 -0.00010 0.00004 -0.00006 2.85857 R21 2.06547 0.00001 -0.00007 0.00004 -0.00003 2.06544 R22 2.06319 -0.00000 0.00000 -0.00001 -0.00001 2.06319 R23 2.05796 -0.00000 -0.00006 0.00004 -0.00002 2.05794 R24 2.64303 -0.00003 -0.00006 -0.00002 -0.00008 2.64295 R25 2.64662 0.00001 0.00012 -0.00005 0.00007 2.64670 R26 2.06112 0.00000 0.00004 -0.00001 0.00003 2.06115 R27 2.06473 0.00000 -0.00004 0.00003 -0.00001 2.06472 R28 2.06590 0.00000 -0.00003 0.00003 -0.00000 2.06590 R29 2.62239 0.00002 -0.00008 0.00008 0.00000 2.62240 R30 2.63614 -0.00001 -0.00009 0.00004 -0.00005 2.63609 R31 2.04669 -0.00000 -0.00001 0.00001 -0.00000 2.04669 R32 2.59823 -0.00000 -0.00002 0.00001 -0.00001 2.59822 R33 2.78599 -0.00002 0.00005 -0.00007 -0.00002 2.78597 R34 2.62598 -0.00003 0.00009 -0.00009 -0.00000 2.62598 R35 2.04658 -0.00000 0.00001 -0.00001 -0.00000 2.04658 R36 2.62408 0.00002 0.00007 -0.00002 0.00006 2.62413 R37 2.04814 -0.00000 0.00003 -0.00003 0.00000 2.04814 R38 2.04225 0.00000 -0.00005 0.00003 -0.00002 2.04223 R39 2.04067 -0.00000 -0.00002 -0.00000 -0.00002 2.04065 R40 2.65943 0.00000 0.00005 -0.00002 0.00004 2.65947 R41 2.65840 -0.00003 0.00011 -0.00011 -0.00001 2.65839 R42 2.04317 0.00000 -0.00004 0.00003 -0.00001 2.04316 R43 2.62207 0.00002 0.00001 0.00004 0.00005 2.62212 R44 2.04912 -0.00001 -0.00007 0.00002 -0.00005 2.04907 R45 2.62399 0.00002 -0.00007 0.00007 0.00000 2.62399 R46 2.04681 0.00001 -0.00004 0.00004 -0.00000 2.04680 R47 2.65842 -0.00002 0.00006 -0.00007 -0.00001 2.65841 R48 2.04916 -0.00001 -0.00001 -0.00001 -0.00003 2.04914 R49 2.65596 0.00000 0.00004 -0.00002 0.00002 2.65598 R50 2.04945 -0.00001 0.00000 -0.00003 -0.00003 2.04942 R51 2.70500 0.00000 -0.00010 0.00006 -0.00004 2.70496 A1 1.55805 0.00000 -0.00015 0.00009 -0.00006 1.55799 A2 1.87530 -0.00001 -0.00009 0.00007 -0.00001 1.87529 A3 2.10157 -0.00005 0.00003 -0.00005 -0.00002 2.10156 A4 1.90665 0.00002 -0.00003 0.00002 -0.00001 1.90664 A5 2.27484 0.00003 0.00002 0.00002 0.00004 2.27487 A6 1.96244 -0.00001 -0.00002 0.00001 -0.00002 1.96242 A7 1.79294 -0.00000 -0.00013 0.00016 0.00003 1.79297 A8 1.79314 -0.00001 -0.00029 0.00022 -0.00006 1.79308 A9 1.87056 0.00002 -0.00003 0.00010 0.00006 1.87062 A10 1.90410 -0.00002 0.00022 -0.00019 0.00004 1.90414 A11 1.93049 -0.00000 0.00007 -0.00009 -0.00002 1.93047 A12 1.91938 0.00000 -0.00026 0.00022 -0.00004 1.91934 A13 1.91036 -0.00001 -0.00015 0.00012 -0.00004 1.91032 A14 1.92812 0.00002 0.00015 -0.00015 -0.00001 1.92812 A15 1.94562 0.00001 0.00002 0.00003 0.00005 1.94567 A16 1.97972 -0.00000 -0.00017 0.00015 -0.00002 1.97970 A17 1.85173 -0.00000 -0.00018 0.00008 -0.00010 1.85164 A18 1.91836 -0.00000 -0.00004 0.00000 -0.00004 1.91833 A19 1.89480 -0.00000 0.00019 -0.00020 -0.00001 1.89479 A20 1.86905 0.00001 0.00020 -0.00008 0.00012 1.86916 A21 1.95461 -0.00004 -0.00003 -0.00009 -0.00012 1.95449 A22 1.88929 0.00000 0.00012 -0.00012 0.00001 1.88930 A23 1.87288 0.00002 0.00006 0.00006 0.00012 1.87300 A24 1.89743 0.00001 -0.00007 0.00004 -0.00003 1.89739 A25 1.94216 0.00002 0.00001 0.00006 0.00007 1.94223 A26 1.90633 -0.00001 -0.00008 0.00003 -0.00005 1.90628 A27 2.14543 0.00002 0.00026 -0.00009 0.00017 2.14560 A28 2.11005 -0.00001 -0.00015 0.00005 -0.00010 2.10995 A29 2.02770 -0.00001 -0.00011 0.00004 -0.00007 2.02763 A30 1.92871 0.00001 0.00006 0.00003 0.00009 1.92880 A31 1.93233 -0.00000 -0.00006 0.00004 -0.00002 1.93231 A32 1.91781 0.00000 -0.00008 0.00004 -0.00004 1.91777 A33 1.89909 -0.00001 0.00004 -0.00005 -0.00001 1.89908 A34 1.89558 -0.00001 0.00005 -0.00007 -0.00002 1.89556 A35 1.88944 0.00000 -0.00000 -0.00000 -0.00000 1.88944 A36 1.97871 -0.00000 0.00006 -0.00005 0.00001 1.97872 A37 2.10673 -0.00003 -0.00007 -0.00006 -0.00013 2.10660 A38 2.19709 0.00003 0.00001 0.00011 0.00012 2.19721 A39 2.08128 -0.00001 0.00004 -0.00003 0.00001 2.08129 A40 2.04062 -0.00000 -0.00013 0.00007 -0.00006 2.04056 A41 2.16128 0.00001 0.00009 -0.00003 0.00006 2.16134 A42 2.13342 0.00000 0.00006 -0.00002 0.00004 2.13345 A43 2.05956 0.00001 -0.00007 0.00012 0.00005 2.05961 A44 2.09019 -0.00001 0.00001 -0.00010 -0.00009 2.09010 A45 1.99868 -0.00001 -0.00002 -0.00000 -0.00003 1.99865 A46 2.07745 -0.00001 0.00001 -0.00003 -0.00002 2.07743 A47 2.20705 0.00001 0.00001 0.00003 0.00004 2.20709 A48 2.04637 -0.00000 0.00004 -0.00002 0.00002 2.04639 A49 2.11156 -0.00001 0.00005 -0.00006 -0.00001 2.11155 A50 2.12526 0.00001 -0.00009 0.00008 -0.00001 2.12525 A51 2.06720 -0.00000 0.00004 -0.00003 0.00001 2.06721 A52 2.12073 -0.00000 0.00006 -0.00006 -0.00000 2.12072 A53 2.09526 0.00000 -0.00010 0.00008 -0.00001 2.09525 A54 1.92913 -0.00001 0.00018 -0.00015 0.00003 1.92916 A55 2.14360 0.00000 -0.00016 0.00008 -0.00008 2.14352 A56 2.21043 0.00001 -0.00001 0.00006 0.00005 2.21049 A57 1.92687 0.00001 0.00014 -0.00004 0.00009 1.92696 A58 2.10436 -0.00002 -0.00015 -0.00001 -0.00016 2.10420 A59 2.25195 0.00000 0.00001 0.00006 0.00007 2.25202 A60 2.06861 0.00001 0.00008 -0.00003 0.00005 2.06866 A61 2.08418 -0.00000 0.00004 -0.00003 0.00001 2.08419 A62 2.13040 -0.00000 -0.00012 0.00006 -0.00006 2.13033 A63 2.12448 0.00002 -0.00000 0.00009 0.00008 2.12456 A64 2.08916 -0.00001 -0.00004 -0.00001 -0.00005 2.08911 A65 2.06955 -0.00001 0.00004 -0.00008 -0.00004 2.06951 A66 2.00288 0.00000 0.00027 -0.00026 0.00001 2.00289 A67 2.12312 0.00000 -0.00016 0.00015 -0.00001 2.12312 A68 2.15718 -0.00000 -0.00011 0.00010 -0.00001 2.15717 A69 2.11119 0.00001 -0.00002 0.00003 0.00001 2.11120 A70 2.10073 0.00000 0.00009 -0.00001 0.00008 2.10081 A71 2.07126 -0.00001 -0.00007 -0.00002 -0.00009 2.07117 A72 2.11147 0.00001 -0.00000 0.00006 0.00005 2.11153 A73 2.07525 -0.00000 -0.00005 0.00002 -0.00003 2.07521 A74 2.09647 -0.00001 0.00005 -0.00007 -0.00002 2.09644 A75 2.09258 0.00000 -0.00007 0.00005 -0.00002 2.09256 A76 2.09777 -0.00000 0.00002 -0.00002 0.00000 2.09778 A77 2.09283 0.00000 0.00005 -0.00002 0.00002 2.09285 A78 2.09224 -0.00000 -0.00007 0.00002 -0.00004 2.09219 A79 2.09865 0.00000 0.00003 -0.00000 0.00002 2.09867 A80 2.09230 -0.00000 0.00004 -0.00002 0.00002 2.09232 A81 2.08934 -0.00000 0.00012 -0.00008 0.00004 2.08938 A82 2.09633 -0.00000 -0.00010 0.00006 -0.00004 2.09629 A83 2.09751 0.00001 -0.00002 0.00002 -0.00000 2.09751 A84 3.14129 0.00002 -0.00011 0.00027 0.00016 3.14145 A85 3.14070 0.00003 0.00012 0.00053 0.00065 3.14134 D1 0.00675 -0.00000 0.00011 -0.00016 -0.00005 0.00669 D2 3.11181 0.00000 0.00012 -0.00014 -0.00002 3.11180 D3 -0.00367 0.00000 -0.00009 0.00021 0.00012 -0.00355 D4 3.13400 0.00000 0.00036 0.00004 0.00040 3.13440 D5 -2.80145 0.00000 -0.00020 0.00022 0.00002 -2.80143 D6 -0.72390 0.00000 -0.00041 0.00044 0.00003 -0.72388 D7 1.40037 0.00001 -0.00004 0.00007 0.00003 1.40040 D8 3.12417 -0.00001 0.00109 -0.00073 0.00036 3.12453 D9 -0.00224 -0.00001 -0.00002 -0.00024 -0.00026 -0.00250 D10 -0.98579 0.00000 -0.00018 0.00028 0.00010 -0.98569 D11 1.10573 -0.00001 -0.00021 0.00020 -0.00001 1.10572 D12 -3.12200 -0.00001 -0.00021 0.00021 0.00000 -3.12200 D13 2.13700 0.00000 0.00120 -0.00033 0.00087 2.13787 D14 -2.05466 -0.00001 0.00117 -0.00040 0.00076 -2.05390 D15 0.00079 -0.00001 0.00117 -0.00040 0.00078 0.00156 D16 -0.00246 0.00001 0.00018 -0.00002 0.00016 -0.00230 D17 -3.13825 0.00000 -0.00007 0.00007 -0.00000 -3.13826 D18 -3.12688 0.00001 -0.00108 0.00054 -0.00054 -3.12742 D19 0.02051 0.00001 -0.00133 0.00062 -0.00071 0.01980 D20 -0.00783 0.00000 -0.00009 0.00006 -0.00003 -0.00786 D21 -3.11066 -0.00000 -0.00011 0.00004 -0.00006 -3.11072 D22 0.00500 -0.00000 0.00002 0.00011 0.00013 0.00513 D23 -3.13396 -0.00000 -0.00002 -0.00003 -0.00006 -3.13402 D24 0.00633 0.00001 -0.00014 0.00043 0.00029 0.00662 D25 -3.13939 0.00000 0.00012 -0.00006 0.00006 -3.13933 D26 0.00588 -0.00000 -0.00025 0.00027 0.00001 0.00590 D27 3.14140 0.00000 0.00001 0.00017 0.00019 3.14159 D28 -0.00779 -0.00001 0.00025 -0.00045 -0.00020 -0.00798 D29 3.13803 0.00000 -0.00002 0.00005 0.00003 3.13806 D30 -0.92830 -0.00001 0.00014 -0.00019 -0.00004 -0.92834 D31 1.24828 -0.00001 -0.00002 -0.00004 -0.00007 1.24822 D32 -2.98794 -0.00000 0.00001 -0.00001 0.00000 -2.98794 D33 -2.99596 0.00001 0.00004 -0.00014 -0.00010 -2.99607 D34 -0.81938 0.00001 -0.00013 0.00000 -0.00013 -0.81951 D35 1.22758 0.00001 -0.00010 0.00004 -0.00006 1.22752 D36 1.16598 -0.00001 0.00012 -0.00017 -0.00005 1.16594 D37 -2.94062 -0.00001 -0.00005 -0.00002 -0.00007 -2.94069 D38 -0.89366 -0.00000 -0.00001 0.00001 -0.00000 -0.89366 D39 1.14766 -0.00002 0.00043 -0.00037 0.00006 1.14772 D40 -0.93909 -0.00000 0.00034 -0.00020 0.00014 -0.93895 D41 -3.03929 -0.00001 0.00048 -0.00030 0.00018 -3.03911 D42 -3.08864 -0.00001 0.00037 -0.00023 0.00013 -3.08851 D43 1.10779 0.00001 0.00028 -0.00006 0.00022 1.10801 D44 -0.99240 0.00000 0.00042 -0.00017 0.00025 -0.99214 D45 -0.97804 -0.00001 0.00010 -0.00004 0.00006 -0.97798 D46 -3.06479 0.00001 0.00001 0.00013 0.00014 -3.06465 D47 1.11820 -0.00000 0.00015 0.00003 0.00018 1.11838 D48 -3.10224 0.00000 0.00007 0.00004 0.00011 -3.10213 D49 0.04367 0.00001 0.00028 -0.00006 0.00022 0.04389 D50 1.12378 -0.00001 0.00017 -0.00010 0.00006 1.12384 D51 -2.01350 -0.00001 0.00037 -0.00020 0.00017 -2.01333 D52 -0.99218 -0.00002 0.00050 -0.00036 0.00014 -0.99204 D53 2.15372 -0.00001 0.00070 -0.00045 0.00025 2.15397 D54 1.12862 0.00000 -0.00005 -0.00019 -0.00024 1.12838 D55 -0.97675 0.00000 -0.00010 -0.00017 -0.00027 -0.97703 D56 -3.06300 0.00000 -0.00001 -0.00022 -0.00023 -3.06323 D57 -1.08193 0.00000 0.00018 -0.00041 -0.00022 -1.08215 D58 3.09588 -0.00000 0.00013 -0.00039 -0.00026 3.09563 D59 1.00964 -0.00000 0.00023 -0.00044 -0.00021 1.00943 D60 -3.12101 -0.00000 -0.00014 -0.00019 -0.00034 -3.12135 D61 1.05680 -0.00000 -0.00019 -0.00018 -0.00037 1.05643 D62 -1.02944 -0.00000 -0.00010 -0.00023 -0.00033 -1.02977 D63 1.96063 -0.00000 0.00018 0.00004 0.00022 1.96085 D64 -1.22235 0.00000 0.00020 0.00006 0.00026 -1.22209 D65 -2.13134 0.00000 0.00005 0.00019 0.00024 -2.13110 D66 0.96887 0.00001 0.00006 0.00022 0.00028 0.96915 D67 -0.07620 -0.00000 0.00037 -0.00009 0.00028 -0.07593 D68 3.02400 0.00000 0.00038 -0.00007 0.00031 3.02432 D69 -0.00166 -0.00000 -0.00006 0.00005 -0.00001 -0.00166 D70 3.14100 0.00000 0.00011 -0.00006 0.00004 3.14104 D71 3.13581 -0.00001 -0.00025 0.00015 -0.00011 3.13570 D72 -0.00472 -0.00000 -0.00009 0.00003 -0.00006 -0.00478 D73 -3.14135 -0.00000 -0.00005 0.00000 -0.00005 -3.14139 D74 0.00770 -0.00000 -0.00014 0.00009 -0.00005 0.00765 D75 0.00428 0.00000 0.00014 -0.00009 0.00005 0.00434 D76 -3.12986 0.00000 0.00005 -0.00000 0.00005 -3.12981 D77 -3.13871 0.00001 0.00014 -0.00007 0.00007 -3.13864 D78 0.00298 0.00000 0.00014 -0.00006 0.00008 0.00306 D79 0.00184 0.00000 -0.00002 0.00004 0.00002 0.00187 D80 -3.13965 0.00000 -0.00002 0.00006 0.00003 -3.13961 D81 -0.00109 -0.00000 -0.00008 0.00007 -0.00002 -0.00111 D82 -3.14132 -0.00000 -0.00003 0.00003 0.00000 -3.14131 D83 3.13293 0.00000 0.00000 -0.00002 -0.00001 3.13292 D84 -0.00730 0.00000 0.00006 -0.00005 0.00001 -0.00729 D85 0.00021 -0.00000 0.00007 -0.00023 -0.00017 0.00005 D86 -3.13703 -0.00000 -0.00044 -0.00004 -0.00048 -3.13751 D87 3.13895 -0.00000 0.00011 -0.00007 0.00004 3.13899 D88 0.00171 -0.00000 -0.00039 0.00012 -0.00027 0.00144 D89 -3.06661 -0.00002 -0.00303 -0.00038 -0.00341 -3.07003 D90 0.07546 -0.00002 -0.00316 -0.00029 -0.00345 0.07201 D91 0.07795 -0.00002 -0.00308 -0.00055 -0.00363 0.07432 D92 -3.06316 -0.00002 -0.00320 -0.00046 -0.00366 -3.06682 D93 -3.14136 0.00000 -0.00011 0.00010 -0.00000 -3.14136 D94 0.00171 0.00000 0.00008 -0.00006 0.00002 0.00173 D95 0.00013 0.00000 -0.00010 0.00009 -0.00001 0.00012 D96 -3.13999 0.00000 0.00009 -0.00008 0.00001 -3.13997 D97 3.14101 -0.00000 0.00016 -0.00016 -0.00000 3.14101 D98 -0.00207 -0.00000 -0.00003 0.00001 -0.00002 -0.00209 D99 -0.00192 -0.00000 0.00010 -0.00012 -0.00002 -0.00194 D100 3.13818 -0.00000 -0.00009 0.00005 -0.00004 3.13814 D101 -3.13779 -0.00000 -0.00025 0.00003 -0.00021 -3.13800 D102 0.00933 -0.00000 -0.00049 0.00001 -0.00048 0.00885 D103 0.00332 -0.00000 -0.00012 -0.00005 -0.00018 0.00315 D104 -3.13274 -0.00000 -0.00036 -0.00008 -0.00044 -3.13319 D105 3.13863 0.00000 0.00019 -0.00003 0.00016 3.13879 D106 -0.00111 0.00000 0.00017 -0.00003 0.00014 -0.00097 D107 -0.00249 0.00000 0.00007 0.00006 0.00013 -0.00236 D108 3.14095 0.00000 0.00005 0.00005 0.00011 3.14106 D109 -0.00194 0.00000 0.00009 0.00002 0.00011 -0.00183 D110 -3.14078 -0.00000 -0.00001 -0.00000 -0.00002 -3.14080 D111 3.13422 0.00000 0.00033 0.00005 0.00037 3.13459 D112 -0.00462 0.00000 0.00022 0.00002 0.00025 -0.00438 D113 0.00029 -0.00000 0.00001 -0.00002 -0.00001 0.00028 D114 -3.14023 -0.00000 -0.00003 -0.00002 -0.00005 -3.14028 D115 3.14001 -0.00000 0.00003 -0.00002 0.00001 3.14002 D116 -0.00052 -0.00000 -0.00001 -0.00002 -0.00003 -0.00054 D117 -0.00033 -0.00000 -0.00000 0.00001 0.00001 -0.00032 D118 -3.14103 -0.00000 -0.00003 -0.00003 -0.00005 -3.14108 D119 3.13852 0.00000 0.00010 0.00004 0.00013 3.13866 D120 -0.00217 -0.00000 0.00008 -0.00001 0.00007 -0.00210 D121 0.00115 0.00000 -0.00005 -0.00001 -0.00006 0.00109 D122 -3.14134 0.00000 -0.00002 0.00003 0.00001 -3.14134 D123 -3.14151 0.00000 -0.00001 -0.00002 -0.00002 -3.14153 D124 -0.00082 0.00000 0.00002 0.00003 0.00004 -0.00077 Item Value Threshold Converged? Maximum Force 0.000050 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.012677 0.000006 NO RMS Displacement 0.001913 0.000004 NO Predicted change in Energy=-1.787954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764552 -1.773164 2.576014 2 9 0 -3.579019 -1.135426 1.744237 3 9 0 -7.048418 -1.132203 -1.421934 4 8 0 -0.881780 0.271815 -1.280068 5 7 0 -2.123689 2.065601 0.707877 6 7 0 1.551667 -1.020762 0.242175 7 7 0 -1.802441 2.769026 -0.414271 8 7 0 -3.446791 3.821255 0.729138 9 7 0 8.667160 0.999133 -1.656855 10 6 0 -1.573590 -0.217891 -0.145759 11 6 0 -0.893076 -1.575015 0.263080 12 6 0 -1.444058 0.811603 1.013038 13 6 0 -3.058196 -0.468309 -0.481555 14 6 0 -0.817423 -2.548921 -0.927327 15 6 0 0.479940 -1.399532 0.873216 16 6 0 -3.987894 -0.910109 0.465295 17 6 0 -3.546481 -0.264116 -1.778276 18 6 0 2.666309 -0.990981 1.063873 19 6 0 -5.327114 -1.140682 0.184097 20 6 0 -4.883144 -0.481530 -2.112905 21 6 0 -3.104188 2.709573 1.369996 22 6 0 2.426711 -1.368023 2.364193 23 6 0 -5.751185 -0.916367 -1.120072 24 6 0 3.961331 -0.571451 0.497838 25 6 0 -2.627143 3.806911 -0.354868 26 6 0 5.145611 -0.601285 1.257558 27 6 0 4.028126 -0.127149 -0.835244 28 6 0 6.355352 -0.198739 0.709995 29 6 0 5.233082 0.277278 -1.394359 30 6 0 6.408137 0.245016 -0.623910 31 6 0 7.653750 0.660737 -1.193599 32 1 0 -1.532722 -2.014940 1.032455 33 1 0 -0.385803 1.026619 1.173891 34 1 0 -1.875596 0.425121 1.935186 35 1 0 -0.168470 -2.149169 -1.707530 36 1 0 -1.810422 -2.721439 -1.349191 37 1 0 -0.414191 -3.509718 -0.596545 38 1 0 -1.073928 1.228596 -1.350378 39 1 0 -2.849287 0.067377 -2.537917 40 1 0 -6.007922 -1.481257 0.954425 41 1 0 -5.248319 -0.319962 -3.120490 42 1 0 -3.524406 2.343000 2.295715 43 1 0 3.116099 -1.426527 3.193306 44 1 0 -2.629456 4.573954 -1.116855 45 1 0 5.128903 -0.945923 2.285518 46 1 0 3.119938 -0.102511 -1.424939 47 1 0 7.260439 -0.227532 1.306498 48 1 0 5.270643 0.618832 -2.422991 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468241 0.000000 3 F 8.799825 4.696954 0.000000 4 O 4.664946 4.289738 6.326042 0.000000 5 N 5.154414 3.665870 6.246199 2.951599 0.000000 6 N 2.575357 5.347269 8.760316 3.147959 4.821904 7 N 6.013547 4.802097 6.614775 2.798800 1.362801 8 N 7.241815 5.061285 6.491193 4.818165 2.198493 9 N 9.383711 12.887695 15.861184 9.584009 11.098277 10 C 3.910733 2.904429 5.695466 1.416005 2.499127 11 C 2.852483 3.098605 6.397154 2.406702 3.868635 12 C 3.741907 2.980543 6.412201 2.421955 1.458607 13 C 5.066042 2.381272 4.152943 2.433556 2.951060 14 C 3.921459 4.094098 6.409136 2.843434 5.066955 15 C 1.766388 4.159757 7.874983 3.047018 4.337438 16 C 5.271218 1.361484 3.602467 3.753822 3.519795 17 C 6.310473 3.628820 3.625482 2.763342 3.692272 18 C 2.552461 6.283938 10.028713 4.435950 5.693287 19 C 6.574929 2.343053 2.354208 4.888754 4.562513 20 C 7.453238 4.123817 2.364154 4.155966 4.696730 21 C 6.042893 3.892241 6.173416 4.231383 1.347026 22 C 1.723885 6.042122 10.206293 5.188046 5.936269 23 C 7.539893 3.601466 1.349266 5.014826 5.039073 24 C 3.997790 7.663450 11.189930 5.227597 6.635181 25 C 7.157576 5.453348 6.714250 4.049591 2.101203 26 C 4.722849 8.754504 12.496235 6.597825 7.762548 27 C 4.999696 8.095617 11.137512 4.946132 6.710753 28 C 6.100646 10.031887 13.604320 7.520495 8.776182 29 C 6.319488 9.460425 12.362145 6.115933 7.857454 30 C 6.794308 10.356498 13.550367 7.319437 8.824979 31 C 8.221612 11.748710 14.812849 8.544824 10.059204 32 H 2.778218 2.338271 6.101324 3.316736 4.135868 33 H 3.335873 3.898251 7.469220 2.614888 2.077715 34 H 3.494781 2.318064 6.360315 3.368833 2.063737 35 H 4.400075 4.957239 6.960565 2.559824 5.236541 36 H 4.789254 3.900342 5.474263 3.134760 5.219714 37 H 3.803970 4.597028 7.095549 3.871154 5.975624 38 H 5.273247 4.630414 6.424408 0.978414 2.457436 39 H 6.526846 4.507337 4.507450 2.344155 3.880022 40 H 6.970019 2.577396 2.617547 5.860337 5.265762 41 H 8.409315 5.207409 2.604838 4.775355 5.487314 42 H 5.951179 3.522295 6.190041 4.905049 2.135459 43 H 2.455805 6.856322 11.167115 6.235261 6.769615 44 H 8.089653 6.456357 7.223609 4.646441 3.142815 45 H 4.451548 8.726787 12.730556 7.093984 8.009889 46 H 4.934222 7.482421 10.220358 4.021797 6.061785 47 H 6.796852 10.886218 14.594730 8.557769 9.678774 48 H 7.142587 9.937793 12.483088 6.267296 8.159144 6 7 8 9 10 6 N 0.000000 7 N 5.103279 0.000000 8 N 6.976163 2.262401 0.000000 9 N 7.636526 10.690607 12.665115 0.000000 10 C 3.249973 3.007681 4.537513 10.422932 0.000000 11 C 2.506871 4.489593 5.988189 10.085163 1.572271 12 C 3.595297 2.448909 3.626230 10.459456 1.555457 13 C 4.698918 3.473008 4.474053 11.875130 1.542571 14 C 3.052145 5.432683 7.087778 10.152744 2.572224 15 C 1.300107 4.923796 6.534263 8.898619 2.579064 16 C 5.545157 4.368739 4.769509 12.973015 2.584844 17 C 5.535869 3.755281 4.794509 12.279396 2.561161 18 C 1.385100 6.024308 7.787147 6.882814 4.476340 19 C 6.880071 5.297847 5.334183 14.276120 3.879342 20 C 6.873425 4.789802 5.352969 13.638588 3.859057 21 C 6.071604 2.209455 1.328124 12.274040 3.634596 22 C 2.321476 6.536112 8.006250 7.792013 4.860562 23 C 7.429554 5.447280 5.583447 14.554929 4.346201 24 C 2.464492 6.723972 8.615662 5.408721 5.583419 25 C 6.412904 1.326977 1.359079 11.710682 4.165661 26 C 3.758111 7.901230 9.678195 4.843185 6.874878 27 C 2.844684 6.523845 8.597184 4.843985 5.644718 28 C 4.895913 8.753352 10.594466 3.518712 7.975010 29 C 4.232725 7.527812 9.612970 3.518931 6.937937 30 C 5.092897 8.592332 10.570706 2.595930 8.009424 31 C 6.490324 9.719659 11.700760 1.164525 9.328116 32 H 3.335624 5.005207 6.149540 10.970625 2.149243 33 H 2.968780 2.750474 4.168626 9.485253 2.168206 34 H 4.086930 3.319517 3.931531 11.152666 2.198865 35 H 2.834347 5.341444 7.233996 9.379911 2.853651 36 H 4.090036 5.569501 7.057195 11.122816 2.787847 37 H 3.280694 6.432969 8.043461 10.194358 3.519026 38 H 3.806519 1.944209 4.083717 9.748609 1.947587 39 H 5.318022 3.592306 5.012211 11.587623 2.726023 40 H 7.607020 6.133866 5.892944 15.110564 4.740232 41 H 7.618297 5.360928 5.934208 14.054281 4.728962 42 H 6.426387 3.238933 2.155325 12.886546 4.040376 43 H 3.364709 7.403331 8.756875 7.760294 5.882460 44 H 7.115449 2.106026 2.154595 11.861049 5.001966 45 H 4.120373 8.314640 9.934326 5.643120 7.166907 46 H 2.466156 5.787658 7.947195 5.660308 4.866088 47 H 5.861064 9.699288 11.461710 3.502147 8.952609 48 H 4.860263 7.660731 9.807399 3.502560 7.261502 11 12 13 14 15 11 C 0.000000 12 C 2.561633 0.000000 13 C 2.543035 2.545079 0.000000 14 C 1.539897 3.930752 3.090101 0.000000 15 C 1.512691 2.934355 3.901409 2.499240 0.000000 16 C 3.171890 3.120163 1.398589 3.831055 4.513034 17 C 3.595295 3.656335 1.400571 3.659536 4.952943 18 C 3.694806 4.488542 5.952436 4.304467 2.232369 19 C 4.455959 4.424555 2.458285 4.853423 5.853526 20 C 4.770917 4.824005 2.447838 4.712726 6.206635 21 C 4.946916 2.546712 3.678219 6.177276 5.475172 22 C 3.934273 4.643192 6.244355 4.770013 2.452329 23 C 5.093933 5.107582 2.803685 5.200422 6.559998 24 C 4.962612 5.603258 7.088273 5.364510 3.598153 25 C 5.688056 3.498961 4.298763 6.633204 6.186211 26 C 6.197006 6.743869 8.387172 6.642649 4.749042 27 C 5.246033 5.851683 7.103341 5.417823 4.138529 28 C 7.391453 7.870414 9.492489 7.723527 5.999084 29 C 6.611195 7.117953 8.374629 6.694335 5.526838 30 C 7.576740 8.040994 9.494239 7.752862 6.331623 31 C 8.953700 9.362805 10.794792 9.062757 7.744674 32 H 1.092986 2.828000 2.647899 2.153493 2.110661 33 H 2.802749 1.091791 3.480948 4.169640 2.593477 34 H 2.786006 1.089014 2.835031 4.261295 3.163177 35 H 2.176697 4.218387 3.560733 1.090714 2.764533 36 H 2.180648 4.265763 2.717780 1.092602 3.454315 37 H 2.170567 4.724955 4.031644 1.093227 2.722600 38 H 3.239783 2.428295 2.751665 3.809777 3.777028 39 H 3.790751 3.890736 2.135234 3.683407 4.987124 40 H 5.162209 5.107788 3.433509 5.623360 6.488885 41 H 5.656133 5.730524 3.432582 5.423196 7.065983 42 H 5.138711 2.884144 3.979201 6.453421 5.662583 43 H 4.968074 5.527913 7.248773 5.806202 3.511820 44 H 6.536747 4.482957 5.100181 7.352192 7.022199 45 H 6.383593 6.921844 8.655254 6.946278 4.879879 46 H 4.595863 5.254464 6.260441 4.662118 3.732743 47 H 8.329721 8.771213 10.475177 8.696590 6.894670 48 H 7.072438 7.545241 8.620940 7.023974 6.155454 16 17 18 19 20 16 C 0.000000 17 C 2.376082 0.000000 18 C 6.681560 6.870582 0.000000 19 C 1.387712 2.791044 8.043085 0.000000 20 C 2.762656 1.394960 8.206442 2.430598 0.000000 21 C 3.834256 4.353167 6.861957 4.601328 5.047615 22 C 6.705419 7.352392 1.374917 8.057685 8.617671 23 C 2.371208 2.391524 8.696516 1.389609 1.388631 24 C 7.956502 7.851267 1.474274 9.311158 9.222191 25 C 4.977408 4.409595 7.283765 5.662067 5.154702 26 C 9.173002 9.213166 2.517204 10.541406 10.580656 27 C 8.158493 7.634313 2.491466 9.465031 9.009370 28 C 10.370567 10.209900 3.789712 11.732170 11.591053 29 C 9.481276 8.804614 3.773554 10.771252 10.170060 30 C 10.516566 10.034251 4.286909 11.844372 11.412187 31 C 11.863699 11.253549 5.718297 13.177480 12.622346 32 H 2.751398 3.875670 4.322191 3.985153 4.844581 33 H 4.150672 4.513443 3.660355 5.485748 5.770928 34 H 2.899176 4.129976 4.836676 4.175048 5.123905 35 H 4.565571 3.869029 4.130139 5.586314 5.017320 36 H 3.363727 3.039153 5.372009 4.149323 3.878411 37 H 4.544978 4.662795 4.311670 5.509859 5.607211 38 H 4.044988 2.919727 4.974385 5.104673 4.244538 39 H 3.357259 1.083061 6.671942 3.874066 2.149071 40 H 2.155451 3.873988 8.688765 1.083003 3.416591 41 H 3.846401 2.168158 8.977778 3.405890 1.083829 42 H 3.761380 4.836832 7.138474 4.454742 5.409257 43 H 7.627283 8.393914 2.219571 8.967992 9.645557 44 H 5.867155 4.968434 7.985563 6.451891 5.623979 45 H 9.296800 9.604248 2.749331 10.666874 10.945450 46 H 7.399086 6.677731 2.681296 8.661378 8.041534 47 H 11.300377 11.238625 4.663449 12.670442 12.618377 48 H 9.818369 8.884645 4.640289 11.054648 10.217942 21 22 23 24 25 21 C 0.000000 22 C 6.943058 0.000000 23 C 5.133661 8.900678 0.000000 24 C 7.838835 2.544183 9.852389 0.000000 25 C 2.099256 7.727527 5.714414 7.956454 0.000000 26 C 8.890085 3.033966 11.157624 1.407332 9.080078 27 C 7.986237 3.786911 9.815240 1.406760 7.745980 28 C 9.918506 4.420160 12.265088 2.432131 9.892642 29 C 9.114153 4.970860 11.052337 2.432715 8.678824 30 C 10.026666 5.232821 12.224734 2.812792 9.715749 31 C 11.247354 6.640459 13.497591 4.244197 10.784185 32 H 4.990437 4.227189 4.861653 5.705619 6.084108 33 H 3.203187 3.880897 6.150186 4.680646 3.884679 34 H 2.654732 4.680732 5.114136 6.093344 4.152791 35 H 6.457320 4.891225 5.747314 4.940455 6.584045 36 H 6.209968 5.794329 4.340553 6.430171 6.653951 37 H 7.055703 4.628558 5.956766 5.382962 7.647786 38 H 3.703469 5.726687 5.150791 5.657730 3.170367 39 H 4.724188 7.343515 3.376248 7.483878 4.335800 40 H 5.115411 8.552385 2.165307 10.021089 6.411601 41 H 5.825791 9.491378 2.147148 9.898141 5.616966 42 H 1.080701 7.013713 5.220117 8.231807 3.158117 43 H 7.689197 1.079865 9.873916 2.951460 8.541852 44 H 3.144156 8.543396 6.315760 8.515921 1.081196 45 H 9.054536 2.736093 11.400669 2.167776 9.471923 46 H 7.379649 4.054578 8.913592 2.150563 7.032608 47 H 10.772934 5.077831 13.253871 3.414136 10.807458 48 H 9.428454 5.912079 11.204246 3.415013 8.764474 26 27 28 29 30 26 C 0.000000 27 C 2.419379 0.000000 28 C 1.387566 2.794435 0.000000 29 C 2.795029 1.388556 2.431951 0.000000 30 C 2.418702 2.418186 1.406772 1.405485 0.000000 31 C 3.727148 3.727510 2.459311 2.459061 1.431405 32 H 6.830024 6.162393 8.100881 7.544520 8.420700 33 H 5.766595 4.985036 6.867304 6.223286 7.071112 34 H 7.128116 6.544786 8.344986 7.851180 8.671888 35 H 6.279104 4.739290 7.225570 5.929796 7.082240 36 H 7.725063 6.409612 8.791139 7.655409 8.767588 37 H 6.542788 5.588643 7.648290 6.846133 7.787358 38 H 6.988023 5.304184 7.840703 6.378504 7.581325 39 H 8.875311 7.087719 9.764483 8.165567 9.454887 40 H 11.192298 10.283909 12.432021 11.617633 12.634465 41 H 11.281854 9.555729 12.220167 10.639360 11.934198 42 H 9.214976 8.540801 10.323980 9.725094 10.563199 43 H 2.923537 4.330057 4.262283 5.332095 5.310623 44 H 9.637044 8.154942 10.336477 8.964259 10.032986 45 H 1.084323 3.408997 2.131838 3.879248 3.394046 46 H 3.398223 1.083122 3.877513 2.147220 3.402158 47 H 2.148158 3.878786 1.084356 3.414621 2.162451 48 H 3.879531 2.149715 3.414765 1.084507 2.161093 31 32 33 34 35 31 C 0.000000 32 H 9.823738 0.000000 33 H 8.388879 3.253691 0.000000 34 H 10.032609 2.624192 1.777878 0.000000 35 H 8.327474 3.063775 4.293652 4.776048 0.000000 36 H 10.051561 2.499699 4.737449 4.548870 1.775361 37 H 9.101694 2.477724 4.869661 4.901870 1.773629 38 H 8.747537 4.050792 2.624166 3.476087 3.515211 39 H 10.605332 4.337850 4.557018 4.591809 3.576227 40 H 13.994407 4.507585 6.160018 4.655351 6.452233 41 H 13.081975 5.824566 6.625636 6.122930 5.580978 42 H 11.830321 4.955227 3.583598 2.554763 6.889692 43 H 6.647698 5.160140 4.728560 5.470693 5.943804 44 H 11.002886 7.016829 4.781745 5.205390 7.183713 45 H 4.589168 6.862231 5.961428 7.146013 6.741988 46 H 4.603425 5.598518 4.507668 6.043525 3.883593 47 H 2.682201 8.977171 7.749548 9.180868 8.244134 48 H 2.681858 8.072337 6.715597 8.372572 6.144726 36 37 38 39 40 36 H 0.000000 37 H 1.771248 0.000000 38 H 4.018110 4.843051 0.000000 39 H 3.204654 4.742808 2.431168 0.000000 40 H 4.946080 6.148983 6.082740 4.956984 0.000000 41 H 4.552332 6.317724 4.791333 2.498955 4.304711 42 H 6.470829 7.231384 4.532189 5.385001 4.753089 43 H 6.825078 5.582616 6.726892 8.406218 9.394857 44 H 7.344900 8.397850 3.696704 4.730431 7.236699 45 H 8.032298 6.753165 7.511551 9.377837 11.228859 46 H 5.583276 4.978490 4.400672 6.074474 9.533108 47 H 9.775110 8.561207 8.867975 10.820031 13.332111 48 H 7.902654 7.259350 6.463427 8.139446 11.959237 41 42 43 44 45 41 H 0.000000 42 H 6.276824 0.000000 43 H 10.538121 7.688388 0.000000 44 H 5.901137 4.174174 9.359202 0.000000 45 H 11.717658 9.257261 2.259744 10.111248 0.000000 46 H 8.541071 7.998193 4.804292 7.417532 4.302881 47 H 13.269355 11.130996 4.708842 11.257750 2.453163 48 H 10.583780 10.128762 6.353609 8.930876 4.963729 46 47 48 46 H 0.000000 47 H 4.961868 0.000000 48 H 2.478301 4.310999 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689759 0.0620835 0.0589264 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1909986342 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000018 -0.000074 -0.000021 Rot= 1.000000 -0.000074 -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= 42277548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3136. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1279 580. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1280. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2429 664. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -1795.44400802 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000009453 -0.000002702 -0.000019340 2 9 0.000008279 -0.000004019 -0.000013403 3 9 -0.000039440 -0.000003803 -0.000009691 4 8 -0.000000780 0.000023507 -0.000007568 5 7 -0.000016621 0.000061417 0.000072734 6 7 -0.000014613 0.000012873 0.000016191 7 7 0.000010139 0.000007685 -0.000017104 8 7 -0.000015703 -0.000013446 -0.000015307 9 7 -0.000022921 0.000000758 0.000008591 10 6 -0.000027221 -0.000043711 0.000029135 11 6 0.000000354 0.000034008 -0.000014105 12 6 -0.000015643 -0.000020834 -0.000042911 13 6 0.000005578 0.000002103 -0.000008233 14 6 -0.000004832 0.000006512 0.000011157 15 6 0.000001372 -0.000008351 -0.000008769 16 6 0.000035376 -0.000002964 0.000015529 17 6 0.000010854 0.000003658 0.000005903 18 6 0.000033160 0.000002400 0.000004978 19 6 -0.000052375 -0.000001175 -0.000042532 20 6 -0.000018366 -0.000000486 -0.000006784 21 6 0.000017095 -0.000050577 0.000000507 22 6 -0.000011160 -0.000008064 -0.000006656 23 6 0.000061947 0.000001468 0.000042126 24 6 -0.000012117 -0.000010343 -0.000011310 25 6 0.000029091 -0.000003730 -0.000002336 26 6 -0.000006258 0.000012774 -0.000018220 27 6 -0.000000275 -0.000016399 0.000030457 28 6 -0.000015472 0.000001908 -0.000023015 29 6 0.000011660 0.000005235 0.000002838 30 6 -0.000004562 0.000000538 0.000010749 31 6 0.000039064 0.000007555 -0.000017836 32 1 -0.000005579 -0.000013224 0.000010897 33 1 0.000002581 0.000004751 -0.000005939 34 1 0.000000989 0.000001588 0.000008869 35 1 -0.000002088 -0.000000733 -0.000000919 36 1 -0.000006175 -0.000000250 -0.000010612 37 1 0.000004200 -0.000005074 -0.000008195 38 1 0.000002951 0.000002256 0.000004729 39 1 -0.000003069 0.000005949 -0.000000070 40 1 0.000008018 -0.000001258 0.000003463 41 1 0.000005623 0.000003987 0.000004122 42 1 0.000000829 0.000002891 0.000016137 43 1 0.000001981 -0.000006298 -0.000001037 44 1 -0.000003802 0.000005402 0.000006934 45 1 0.000000927 -0.000000389 0.000011047 46 1 -0.000003220 0.000004426 -0.000006570 47 1 0.000000550 -0.000000969 -0.000000272 48 1 0.000000222 0.000003149 0.000001642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072734 RMS 0.000017969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041437 RMS 0.000009405 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= -2.07D-07 DEPred=-1.79D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 7.55D-03 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00090 0.00241 0.00348 0.00541 0.00664 Eigenvalues --- 0.00749 0.00961 0.01177 0.01460 0.01597 Eigenvalues --- 0.01613 0.01696 0.01745 0.01907 0.02002 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02114 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02240 Eigenvalues --- 0.02365 0.02436 0.02443 0.02858 0.02923 Eigenvalues --- 0.03724 0.03872 0.04824 0.04958 0.05209 Eigenvalues --- 0.05509 0.05523 0.05625 0.05838 0.06098 Eigenvalues --- 0.06768 0.07520 0.08210 0.09384 0.12866 Eigenvalues --- 0.14742 0.15935 0.15981 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16022 0.16081 0.16104 0.16214 0.17121 Eigenvalues --- 0.17627 0.18952 0.19162 0.21955 0.22226 Eigenvalues --- 0.22579 0.22857 0.23505 0.23696 0.24119 Eigenvalues --- 0.24471 0.24629 0.24653 0.24973 0.24988 Eigenvalues --- 0.25002 0.25258 0.25623 0.25676 0.26032 Eigenvalues --- 0.26779 0.27278 0.28338 0.28529 0.29753 Eigenvalues --- 0.30886 0.31879 0.33091 0.33235 0.34424 Eigenvalues --- 0.34521 0.34657 0.34723 0.34864 0.35086 Eigenvalues --- 0.35289 0.35435 0.35442 0.35523 0.35584 Eigenvalues --- 0.35632 0.35670 0.35737 0.35928 0.36037 Eigenvalues --- 0.36635 0.39777 0.40865 0.41150 0.41787 Eigenvalues --- 0.42368 0.43022 0.43443 0.44875 0.45513 Eigenvalues --- 0.45821 0.46161 0.46513 0.46972 0.47131 Eigenvalues --- 0.47162 0.47933 0.48193 0.49232 0.51089 Eigenvalues --- 0.52195 0.52669 0.54093 0.55605 0.61308 Eigenvalues --- 0.62198 0.66197 1.27255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-4.42050239D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.35103 -0.60864 -0.79651 -0.10826 0.09399 RFO-DIIS coefs: 0.04734 0.03442 -0.01338 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00348636 RMS(Int)= 0.00000577 Iteration 2 RMS(Cart)= 0.00000963 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 3.33799 -0.00001 0.00042 -0.00016 0.00025 3.33824 R2 3.25767 -0.00001 -0.00014 0.00004 -0.00010 3.25757 R3 2.57283 -0.00001 0.00006 -0.00003 0.00003 2.57287 R4 2.54974 0.00004 -0.00010 0.00007 -0.00003 2.54972 R5 2.67586 0.00001 -0.00021 0.00008 -0.00012 2.67574 R6 1.84894 -0.00000 -0.00007 0.00004 -0.00003 1.84891 R7 2.57532 0.00002 -0.00019 0.00009 -0.00010 2.57522 R8 2.75637 -0.00000 -0.00004 0.00003 -0.00001 2.75636 R9 2.54551 -0.00004 0.00011 -0.00008 0.00003 2.54554 R10 2.45685 -0.00001 -0.00006 0.00001 -0.00005 2.45679 R11 2.61746 0.00001 0.00014 -0.00001 0.00013 2.61759 R12 2.50762 -0.00002 -0.00001 -0.00003 -0.00004 2.50759 R13 2.50979 0.00002 0.00002 -0.00000 0.00002 2.50981 R14 2.56829 0.00001 0.00011 -0.00002 0.00009 2.56838 R15 2.20063 -0.00002 0.00007 -0.00004 0.00003 2.20067 R16 2.97116 -0.00002 0.00001 -0.00002 -0.00001 2.97115 R17 2.93939 -0.00001 0.00001 0.00001 0.00002 2.93941 R18 2.91504 -0.00002 -0.00005 0.00004 -0.00000 2.91504 R19 2.90998 -0.00000 -0.00012 0.00007 -0.00005 2.90993 R20 2.85857 0.00000 -0.00013 0.00006 -0.00007 2.85850 R21 2.06544 0.00002 -0.00004 0.00002 -0.00002 2.06543 R22 2.06319 0.00000 -0.00002 0.00002 0.00000 2.06319 R23 2.05794 0.00000 -0.00003 0.00001 -0.00001 2.05792 R24 2.64295 -0.00002 -0.00018 0.00006 -0.00012 2.64283 R25 2.64670 -0.00001 0.00013 -0.00003 0.00009 2.64679 R26 2.06115 -0.00000 0.00005 -0.00003 0.00003 2.06118 R27 2.06472 0.00001 -0.00001 0.00002 0.00000 2.06472 R28 2.06590 0.00001 0.00000 0.00001 0.00001 2.06591 R29 2.62240 0.00003 0.00001 0.00003 0.00004 2.62244 R30 2.63609 0.00001 -0.00010 0.00004 -0.00006 2.63604 R31 2.04669 -0.00000 -0.00000 -0.00001 -0.00001 2.04668 R32 2.59822 -0.00000 -0.00001 -0.00001 -0.00002 2.59819 R33 2.78597 -0.00001 -0.00005 0.00001 -0.00003 2.78594 R34 2.62598 -0.00003 -0.00000 -0.00004 -0.00004 2.62594 R35 2.04658 -0.00000 -0.00001 0.00000 -0.00000 2.04658 R36 2.62413 0.00000 0.00011 -0.00003 0.00008 2.62421 R37 2.04814 -0.00001 0.00000 -0.00001 -0.00000 2.04814 R38 2.04223 0.00001 -0.00004 0.00003 -0.00001 2.04222 R39 2.04065 0.00000 -0.00004 0.00002 -0.00002 2.04063 R40 2.65947 -0.00001 0.00007 -0.00003 0.00003 2.65951 R41 2.65839 -0.00002 -0.00004 0.00003 -0.00002 2.65837 R42 2.04316 0.00000 -0.00002 0.00001 -0.00001 2.04316 R43 2.62212 0.00000 0.00011 -0.00006 0.00005 2.62217 R44 2.04907 0.00001 -0.00009 0.00006 -0.00003 2.04904 R45 2.62399 0.00001 0.00002 -0.00000 0.00001 2.62400 R46 2.04680 0.00001 0.00001 -0.00001 0.00000 2.04681 R47 2.65841 -0.00002 -0.00003 0.00001 -0.00002 2.65839 R48 2.04914 0.00000 -0.00005 0.00003 -0.00003 2.04911 R49 2.65598 -0.00001 0.00003 -0.00002 0.00001 2.65599 R50 2.04942 -0.00000 -0.00006 0.00002 -0.00003 2.04939 R51 2.70496 0.00002 -0.00007 0.00004 -0.00003 2.70494 A1 1.55799 0.00001 -0.00013 0.00008 -0.00005 1.55794 A2 1.87529 -0.00000 -0.00000 0.00001 0.00000 1.87529 A3 2.10156 -0.00004 -0.00001 -0.00005 -0.00007 2.10149 A4 1.90664 0.00002 -0.00008 0.00011 0.00002 1.90666 A5 2.27487 0.00002 0.00011 -0.00006 0.00005 2.27493 A6 1.96242 0.00001 -0.00006 0.00007 0.00002 1.96244 A7 1.79297 -0.00001 0.00007 -0.00006 0.00001 1.79298 A8 1.79308 0.00001 -0.00018 0.00011 -0.00007 1.79301 A9 1.87062 0.00001 0.00011 -0.00005 0.00005 1.87067 A10 1.90414 -0.00002 0.00018 -0.00012 0.00006 1.90419 A11 1.93047 0.00000 -0.00005 0.00012 0.00006 1.93053 A12 1.91934 0.00001 -0.00008 -0.00001 -0.00008 1.91925 A13 1.91032 -0.00001 -0.00014 0.00007 -0.00007 1.91025 A14 1.92812 0.00001 -0.00001 0.00000 -0.00001 1.92810 A15 1.94567 -0.00000 0.00005 -0.00000 0.00005 1.94572 A16 1.97970 0.00000 -0.00006 0.00004 -0.00002 1.97969 A17 1.85164 0.00000 -0.00018 0.00009 -0.00009 1.85155 A18 1.91833 0.00001 -0.00008 0.00007 -0.00001 1.91832 A19 1.89479 -0.00000 0.00000 -0.00004 -0.00004 1.89475 A20 1.86916 -0.00000 0.00027 -0.00017 0.00010 1.86926 A21 1.95449 -0.00000 -0.00017 0.00014 -0.00004 1.95446 A22 1.88930 -0.00001 0.00004 -0.00006 -0.00002 1.88928 A23 1.87300 0.00000 0.00023 -0.00015 0.00008 1.87308 A24 1.89739 0.00000 -0.00011 0.00010 -0.00001 1.89739 A25 1.94223 0.00000 0.00012 -0.00008 0.00004 1.94227 A26 1.90628 0.00000 -0.00010 0.00004 -0.00006 1.90622 A27 2.14560 -0.00002 0.00031 -0.00018 0.00013 2.14573 A28 2.10995 0.00002 -0.00020 0.00015 -0.00006 2.10989 A29 2.02763 0.00000 -0.00011 0.00003 -0.00008 2.02756 A30 1.92880 -0.00000 0.00016 -0.00005 0.00011 1.92891 A31 1.93231 0.00000 -0.00005 0.00005 -0.00001 1.93230 A32 1.91777 0.00001 -0.00007 0.00005 -0.00002 1.91775 A33 1.89908 -0.00000 -0.00002 -0.00002 -0.00004 1.89905 A34 1.89556 -0.00000 -0.00003 -0.00002 -0.00005 1.89551 A35 1.88944 -0.00000 0.00001 -0.00002 -0.00001 1.88943 A36 1.97872 -0.00001 0.00004 -0.00006 -0.00002 1.97870 A37 2.10660 -0.00001 -0.00025 0.00007 -0.00018 2.10642 A38 2.19721 0.00002 0.00021 -0.00001 0.00021 2.19742 A39 2.08129 -0.00001 -0.00000 -0.00002 -0.00002 2.08126 A40 2.04056 0.00001 -0.00010 0.00004 -0.00005 2.04051 A41 2.16134 -0.00000 0.00010 -0.00002 0.00008 2.16142 A42 2.13345 -0.00001 0.00006 -0.00003 0.00003 2.13349 A43 2.05961 0.00001 0.00009 -0.00001 0.00008 2.05969 A44 2.09010 0.00000 -0.00015 0.00004 -0.00011 2.08999 A45 1.99865 -0.00001 -0.00004 -0.00002 -0.00007 1.99859 A46 2.07743 -0.00000 -0.00007 0.00005 -0.00002 2.07741 A47 2.20709 0.00001 0.00012 -0.00003 0.00009 2.20718 A48 2.04639 -0.00000 0.00004 -0.00003 0.00001 2.04640 A49 2.11155 -0.00001 -0.00001 -0.00002 -0.00003 2.11152 A50 2.12525 0.00001 -0.00003 0.00005 0.00002 2.12527 A51 2.06721 -0.00000 0.00003 -0.00001 0.00002 2.06723 A52 2.12072 -0.00000 -0.00000 -0.00002 -0.00002 2.12070 A53 2.09525 0.00001 -0.00003 0.00003 -0.00000 2.09525 A54 1.92916 -0.00002 0.00013 -0.00012 0.00001 1.92918 A55 2.14352 0.00002 -0.00018 0.00012 -0.00007 2.14345 A56 2.21049 0.00001 0.00005 0.00001 0.00006 2.21054 A57 1.92696 -0.00000 0.00019 -0.00006 0.00013 1.92708 A58 2.10420 -0.00000 -0.00031 0.00010 -0.00022 2.10399 A59 2.25202 0.00000 0.00012 -0.00003 0.00009 2.25211 A60 2.06866 -0.00000 0.00010 -0.00004 0.00006 2.06872 A61 2.08419 -0.00000 0.00002 -0.00002 0.00000 2.08419 A62 2.13033 0.00001 -0.00012 0.00006 -0.00006 2.13027 A63 2.12456 0.00001 0.00020 -0.00009 0.00011 2.12468 A64 2.08911 0.00001 -0.00012 0.00009 -0.00004 2.08907 A65 2.06951 -0.00001 -0.00007 -0.00000 -0.00007 2.06943 A66 2.00289 -0.00001 0.00006 -0.00003 0.00003 2.00292 A67 2.12312 0.00001 -0.00001 0.00002 0.00001 2.12312 A68 2.15717 0.00000 -0.00004 0.00001 -0.00003 2.15714 A69 2.11120 0.00000 0.00003 -0.00001 0.00002 2.11122 A70 2.10081 -0.00000 0.00013 -0.00001 0.00012 2.10093 A71 2.07117 -0.00000 -0.00016 0.00002 -0.00014 2.07103 A72 2.11153 0.00001 0.00010 -0.00001 0.00009 2.11162 A73 2.07521 0.00000 -0.00008 0.00004 -0.00003 2.07518 A74 2.09644 -0.00001 -0.00002 -0.00003 -0.00005 2.09639 A75 2.09256 0.00001 -0.00004 0.00004 0.00000 2.09256 A76 2.09778 -0.00001 0.00002 -0.00005 -0.00003 2.09775 A77 2.09285 -0.00000 0.00002 0.00000 0.00002 2.09287 A78 2.09219 0.00000 -0.00006 0.00002 -0.00004 2.09215 A79 2.09867 -0.00000 0.00005 -0.00002 0.00003 2.09869 A80 2.09232 -0.00000 0.00001 0.00001 0.00002 2.09234 A81 2.08938 -0.00002 0.00005 -0.00004 0.00001 2.08939 A82 2.09629 0.00001 -0.00006 0.00004 -0.00002 2.09628 A83 2.09751 0.00001 0.00001 -0.00000 0.00001 2.09752 A84 3.14145 0.00000 0.00002 0.00004 0.00006 3.14151 A85 3.14134 -0.00001 -0.00019 0.00001 -0.00018 3.14116 D1 0.00669 0.00000 -0.00009 0.00020 0.00011 0.00680 D2 3.11180 0.00000 -0.00006 0.00024 0.00019 3.11199 D3 -0.00355 -0.00000 0.00028 -0.00035 -0.00007 -0.00362 D4 3.13440 0.00000 0.00069 -0.00008 0.00061 3.13500 D5 -2.80143 -0.00000 0.00010 0.00010 0.00020 -2.80124 D6 -0.72388 0.00000 0.00017 -0.00001 0.00015 -0.72372 D7 1.40040 0.00001 0.00023 -0.00002 0.00021 1.40061 D8 3.12453 -0.00001 0.00059 -0.00008 0.00052 3.12505 D9 -0.00250 -0.00000 -0.00042 0.00036 -0.00006 -0.00256 D10 -0.98569 0.00000 -0.00005 -0.00012 -0.00018 -0.98587 D11 1.10572 -0.00000 -0.00027 0.00005 -0.00022 1.10550 D12 -3.12200 -0.00000 -0.00025 -0.00001 -0.00026 -3.12226 D13 2.13787 -0.00001 0.00120 -0.00067 0.00053 2.13840 D14 -2.05390 -0.00001 0.00098 -0.00049 0.00049 -2.05341 D15 0.00156 -0.00001 0.00100 -0.00055 0.00045 0.00201 D16 -0.00230 0.00001 0.00019 0.00012 0.00031 -0.00199 D17 -3.13826 0.00000 0.00000 -0.00012 -0.00012 -3.13837 D18 -3.12742 0.00002 -0.00095 0.00062 -0.00033 -3.12776 D19 0.01980 0.00001 -0.00114 0.00038 -0.00076 0.01904 D20 -0.00786 0.00000 -0.00012 0.00001 -0.00011 -0.00797 D21 -3.11072 -0.00000 -0.00015 -0.00004 -0.00019 -3.11091 D22 0.00513 -0.00000 0.00035 -0.00029 0.00006 0.00519 D23 -3.13402 -0.00000 -0.00005 -0.00011 -0.00015 -3.13418 D24 0.00662 -0.00001 0.00053 -0.00075 -0.00022 0.00641 D25 -3.13933 0.00000 0.00004 0.00010 0.00014 -3.13919 D26 0.00590 -0.00001 0.00012 -0.00054 -0.00041 0.00548 D27 3.14159 -0.00000 0.00032 -0.00028 0.00003 -3.14156 D28 -0.00798 0.00001 -0.00042 0.00082 0.00040 -0.00759 D29 3.13806 0.00000 0.00008 -0.00004 0.00003 3.13809 D30 -0.92834 -0.00001 0.00002 -0.00029 -0.00027 -0.92862 D31 1.24822 -0.00000 -0.00009 -0.00017 -0.00026 1.24796 D32 -2.98794 -0.00001 0.00009 -0.00030 -0.00020 -2.98814 D33 -2.99607 0.00000 -0.00021 -0.00011 -0.00032 -2.99639 D34 -0.81951 0.00001 -0.00033 0.00001 -0.00031 -0.81982 D35 1.22752 0.00001 -0.00014 -0.00011 -0.00025 1.22727 D36 1.16594 -0.00001 -0.00006 -0.00015 -0.00021 1.16573 D37 -2.94069 -0.00000 -0.00017 -0.00002 -0.00020 -2.94089 D38 -0.89366 -0.00000 0.00002 -0.00015 -0.00014 -0.89380 D39 1.14772 -0.00001 0.00023 -0.00042 -0.00019 1.14753 D40 -0.93895 -0.00000 0.00037 -0.00050 -0.00014 -0.93909 D41 -3.03911 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1.00943 -0.00000 -0.00042 0.00016 -0.00026 1.00917 D60 -3.12135 0.00000 -0.00072 0.00037 -0.00036 -3.12171 D61 1.05643 0.00000 -0.00077 0.00039 -0.00038 1.05605 D62 -1.02977 0.00000 -0.00071 0.00035 -0.00036 -1.03012 D63 1.96085 0.00000 0.00045 0.00002 0.00048 1.96133 D64 -1.22209 0.00000 0.00049 0.00007 0.00056 -1.22153 D65 -2.13110 0.00000 0.00042 0.00011 0.00052 -2.13057 D66 0.96915 0.00000 0.00045 0.00015 0.00061 0.96976 D67 -0.07593 -0.00000 0.00053 0.00000 0.00053 -0.07540 D68 3.02432 0.00000 0.00057 0.00005 0.00061 3.02493 D69 -0.00166 -0.00000 0.00003 -0.00003 -0.00000 -0.00166 D70 3.14104 0.00000 0.00016 -0.00013 0.00002 3.14106 D71 3.13570 -0.00000 -0.00029 0.00019 -0.00010 3.13560 D72 -0.00478 -0.00000 -0.00016 0.00009 -0.00007 -0.00485 D73 -3.14139 -0.00000 -0.00015 0.00012 -0.00004 -3.14143 D74 0.00765 -0.00000 -0.00015 0.00009 -0.00006 0.00759 D75 0.00434 0.00000 0.00016 -0.00010 0.00006 0.00440 D76 -3.12981 -0.00000 0.00016 -0.00013 0.00003 -3.12978 D77 -3.13864 0.00000 0.00018 -0.00012 0.00006 -3.13857 D78 0.00306 0.00000 0.00018 -0.00011 0.00008 0.00314 D79 0.00187 0.00000 0.00006 -0.00002 0.00004 0.00191 D80 -3.13961 0.00000 0.00006 -0.00001 0.00005 -3.13956 D81 -0.00111 -0.00000 -0.00006 0.00005 -0.00001 -0.00112 D82 -3.14131 -0.00000 -0.00001 0.00001 0.00000 -3.14131 D83 3.13292 0.00000 -0.00006 0.00007 0.00001 3.13293 D84 -0.00729 0.00000 -0.00001 0.00004 0.00003 -0.00727 D85 0.00005 0.00000 -0.00041 0.00044 0.00003 0.00008 D86 -3.13751 -0.00000 -0.00086 0.00014 -0.00072 -3.13823 D87 3.13899 0.00000 0.00002 0.00024 0.00026 3.13925 D88 0.00144 -0.00000 -0.00044 -0.00006 -0.00050 0.00094 D89 -3.07003 -0.00002 -0.00569 -0.00052 -0.00621 -3.07624 D90 0.07201 -0.00001 -0.00579 -0.00040 -0.00619 0.06582 D91 0.07432 -0.00001 -0.00613 -0.00031 -0.00645 0.06788 D92 -3.06682 -0.00001 -0.00624 -0.00019 -0.00643 -3.07325 D93 -3.14136 0.00000 -0.00002 0.00003 0.00001 -3.14135 D94 0.00173 0.00000 0.00006 -0.00004 0.00001 0.00174 D95 0.00012 0.00000 -0.00002 0.00002 -0.00001 0.00012 D96 -3.13997 0.00000 0.00006 -0.00006 -0.00000 -3.13997 D97 3.14101 -0.00000 0.00002 -0.00004 -0.00002 3.14099 D98 -0.00209 -0.00000 -0.00006 0.00003 -0.00003 -0.00212 D99 -0.00194 -0.00000 -0.00003 -0.00001 -0.00003 -0.00198 D100 3.13814 0.00000 -0.00011 0.00007 -0.00004 3.13810 D101 -3.13800 -0.00000 -0.00037 0.00003 -0.00034 -3.13834 D102 0.00885 -0.00000 -0.00082 0.00001 -0.00081 0.00804 D103 0.00315 -0.00000 -0.00027 -0.00009 -0.00036 0.00279 D104 -3.13319 -0.00000 -0.00071 -0.00011 -0.00082 -3.13401 D105 3.13879 0.00000 0.00028 -0.00002 0.00026 3.13905 D106 -0.00097 -0.00000 0.00025 -0.00006 0.00020 -0.00077 D107 -0.00236 0.00000 0.00018 0.00009 0.00027 -0.00209 D108 3.14106 0.00000 0.00015 0.00006 0.00021 3.14127 D109 -0.00183 0.00000 0.00016 0.00004 0.00019 -0.00163 D110 -3.14080 -0.00000 -0.00002 0.00000 -0.00002 -3.14082 D111 3.13459 0.00000 0.00060 0.00005 0.00065 3.13524 D112 -0.00438 0.00000 0.00042 0.00002 0.00044 -0.00394 D113 0.00028 -0.00000 0.00001 -0.00004 -0.00002 0.00025 D114 -3.14028 -0.00000 -0.00008 -0.00003 -0.00011 -3.14039 D115 3.14002 0.00000 0.00004 -0.00001 0.00004 3.14005 D116 -0.00054 -0.00000 -0.00005 0.00000 -0.00005 -0.00059 D117 -0.00032 0.00000 0.00004 0.00002 0.00006 -0.00026 D118 -3.14108 -0.00000 -0.00003 -0.00002 -0.00005 -3.14113 D119 3.13866 0.00000 0.00022 0.00005 0.00027 3.13893 D120 -0.00210 0.00000 0.00015 0.00001 0.00016 -0.00194 D121 0.00109 -0.00000 -0.00013 -0.00002 -0.00014 0.00094 D122 -3.14134 -0.00000 -0.00006 0.00002 -0.00003 -3.14137 D123 -3.14153 -0.00000 -0.00003 -0.00003 -0.00006 3.14159 D124 -0.00077 0.00000 0.00004 0.00001 0.00005 -0.00072 Item Value Threshold Converged? Maximum Force 0.000041 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.023188 0.000006 NO RMS Displacement 0.003486 0.000004 NO Predicted change in Energy=-2.108201D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764588 -1.775219 2.574999 2 9 0 -3.579129 -1.136893 1.743579 3 9 0 -7.048503 -1.131421 -1.422629 4 8 0 -0.881824 0.272397 -1.279742 5 7 0 -2.123427 2.065271 0.709052 6 7 0 1.551502 -1.020742 0.241672 7 7 0 -1.801659 2.769250 -0.412537 8 7 0 -3.445683 3.821588 0.731331 9 7 0 8.666928 0.999332 -1.657216 10 6 0 -1.573652 -0.217836 -0.145752 11 6 0 -0.893270 -1.575209 0.262462 12 6 0 -1.444090 0.810983 1.013656 13 6 0 -3.058273 -0.468059 -0.481628 14 6 0 -0.817955 -2.548728 -0.928246 15 6 0 0.479845 -1.400134 0.872402 16 6 0 -3.987974 -0.910584 0.464784 17 6 0 -3.546577 -0.262996 -1.778257 18 6 0 2.666202 -0.991423 1.063425 19 6 0 -5.327208 -1.141005 0.183424 20 6 0 -4.883195 -0.480215 -2.113071 21 6 0 -3.103551 2.709408 1.371596 22 6 0 2.426594 -1.369563 2.363411 23 6 0 -5.751301 -0.915785 -1.120559 24 6 0 3.961170 -0.571466 0.497632 25 6 0 -2.625714 3.807588 -0.352498 26 6 0 5.144284 -0.594686 1.259429 27 6 0 4.029159 -0.133427 -0.837451 28 6 0 6.354033 -0.192175 0.711790 29 6 0 5.234080 0.270994 -1.396661 30 6 0 6.407980 0.245076 -0.624201 31 6 0 7.653573 0.660774 -1.193915 32 1 0 -1.532931 -2.015274 1.031733 33 1 0 -0.385816 1.025724 1.174758 34 1 0 -1.875747 0.424068 1.935558 35 1 0 -0.169296 -2.148792 -1.708619 36 1 0 -1.811092 -2.721189 -1.349814 37 1 0 -0.414555 -3.509599 -0.597872 38 1 0 -1.073772 1.229247 -1.349461 39 1 0 -2.849465 0.069060 -2.537720 40 1 0 -6.007975 -1.482137 0.953540 41 1 0 -5.248323 -0.317962 -3.120562 42 1 0 -3.524077 2.342329 2.296968 43 1 0 3.115990 -1.429242 3.192422 44 1 0 -2.627575 4.575089 -1.114018 45 1 0 5.126732 -0.933652 2.289241 46 1 0 3.121870 -0.113693 -1.428716 47 1 0 7.258163 -0.215831 1.309940 48 1 0 5.272515 0.607575 -2.426882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468400 0.000000 3 F 8.799995 4.696963 0.000000 4 O 4.665022 4.289757 6.326062 0.000000 5 N 5.154780 3.666493 6.246541 2.951487 0.000000 6 N 2.575439 5.347204 8.760265 3.147694 4.821517 7 N 6.013584 4.802726 6.615504 2.798645 1.362748 8 N 7.242220 5.062507 6.492469 4.818147 2.198523 9 N 9.383856 12.887776 15.860956 9.583819 11.098073 10 C 3.910921 2.904509 5.695529 1.415940 2.499104 11 C 2.852424 3.098333 6.397139 2.406693 3.868569 12 C 3.742258 2.980838 6.412321 2.421960 1.458603 13 C 5.066153 2.381213 4.153007 2.433555 2.951173 14 C 3.921158 4.093410 6.408814 2.843655 5.066950 15 C 1.766523 4.159750 7.874987 3.046839 4.337367 16 C 5.271381 1.361502 3.602490 3.753796 3.520216 17 C 6.310610 3.628785 3.625482 2.763345 3.692274 18 C 2.552513 6.283942 10.028737 4.435782 5.692935 19 C 6.575093 2.343049 2.354221 4.888763 4.562971 20 C 7.453355 4.123780 2.364178 4.155940 4.696828 21 C 6.043390 3.893401 6.174326 4.231393 1.347041 22 C 1.723830 6.042105 10.206287 5.187892 5.936134 23 C 7.540066 3.601459 1.349252 5.014870 5.039408 24 C 3.997826 7.663432 11.189900 5.227404 6.634712 25 C 7.157662 5.454395 6.715658 4.049508 2.101154 26 C 4.722935 8.753646 12.495823 6.596454 7.758731 27 C 4.999772 8.096586 11.137910 4.947532 6.714184 28 C 6.100775 10.031190 13.603893 7.519285 8.772878 29 C 6.319606 9.461284 12.362414 6.117021 7.860430 30 C 6.794435 10.356571 13.550246 7.319270 8.824714 31 C 8.221732 11.748790 14.812675 8.544660 10.059007 32 H 2.778109 2.337777 6.101363 3.316669 4.135657 33 H 3.336074 3.898424 7.469344 2.614975 2.077699 34 H 3.495299 2.318397 6.360375 3.368834 2.063786 35 H 4.400123 4.956669 6.959909 2.560037 5.236611 36 H 4.788856 3.899363 5.473860 3.135283 5.219835 37 H 3.803362 4.596374 7.095437 3.871276 5.975573 38 H 5.273307 4.630585 6.424603 0.978400 2.457272 39 H 6.527071 4.507355 4.507383 2.344242 3.879886 40 H 6.970125 2.577334 2.617610 5.860321 5.266269 41 H 8.409407 5.207372 2.604869 4.775297 5.487324 42 H 5.951820 3.523387 6.190632 4.904995 2.135430 43 H 2.455606 6.856328 11.167109 6.235250 6.769804 44 H 8.089625 6.457403 7.225241 4.646318 3.142759 45 H 4.451763 8.725312 12.730022 7.091893 8.003459 46 H 4.934286 7.484235 10.221169 4.025025 6.068861 47 H 6.796954 10.885003 14.594038 8.555946 9.673610 48 H 7.142683 9.939190 12.483594 6.269303 8.164491 6 7 8 9 10 6 N 0.000000 7 N 5.102520 0.000000 8 N 6.975656 2.262447 0.000000 9 N 7.636476 10.689862 12.664345 0.000000 10 C 3.249822 3.007630 4.537699 10.422836 0.000000 11 C 2.506945 4.489445 5.988328 10.085178 1.572267 12 C 3.595100 2.448814 3.626269 10.459528 1.555468 13 C 4.698792 3.473330 4.474643 11.874998 1.542570 14 C 3.052503 5.432726 7.088023 10.152987 2.572242 15 C 1.300080 4.923423 6.534222 8.898580 2.579016 16 C 5.545062 4.369307 4.770595 12.972942 2.584880 17 C 5.535766 3.755588 4.795001 12.279163 2.561161 18 C 1.385170 6.023529 7.786559 6.882856 4.476261 19 C 6.880008 5.298562 5.335510 14.276024 3.879405 20 C 6.873304 4.790272 5.353744 13.638281 3.859049 21 C 6.071266 2.209443 1.328133 12.273640 3.634789 22 C 2.321474 6.535579 8.005959 7.792232 4.860489 23 C 7.429510 5.447976 5.584628 14.554758 4.346277 24 C 2.464521 6.723019 8.614813 5.408783 5.583301 25 C 6.412093 1.326958 1.359128 11.709499 4.165767 26 C 3.758383 7.896687 9.673153 4.843215 6.873661 27 C 2.844401 6.527214 8.600959 4.843971 5.645978 28 C 4.896104 8.749255 10.589858 3.518716 7.973972 29 C 4.232505 7.530697 9.616306 3.518922 6.938944 30 C 5.092878 8.591532 10.569937 2.595933 8.009348 31 C 6.490276 9.718932 11.700035 1.164542 9.328038 32 H 3.335718 5.004977 6.149619 10.970661 2.149166 33 H 2.968480 2.750273 4.168485 9.485407 2.168212 34 H 4.086901 3.319476 3.931667 11.152890 2.198898 35 H 2.835009 5.341495 7.234190 9.380415 2.853658 36 H 4.090401 5.569873 7.057689 11.123204 2.787996 37 H 3.280948 6.432911 8.043682 10.194410 3.519037 38 H 3.806076 1.944030 4.083612 9.748272 1.947522 39 H 5.318007 3.592398 5.012348 11.587407 2.726082 40 H 7.606926 6.134618 5.894422 15.110477 4.740265 41 H 7.618145 5.361322 5.934852 14.053856 4.728924 42 H 6.426196 3.238889 2.155359 12.886420 4.040480 43 H 3.364732 7.403130 8.756925 7.760791 5.882487 44 H 7.114485 2.106008 2.154618 11.859465 5.002042 45 H 4.120971 8.307448 9.926011 5.643043 7.164966 46 H 2.465560 5.795267 7.955186 5.660274 4.868755 47 H 5.861319 9.693194 11.454600 3.502178 8.950978 48 H 4.859890 7.666444 9.813825 3.502556 7.263254 11 12 13 14 15 11 C 0.000000 12 C 2.561564 0.000000 13 C 2.542969 2.545075 0.000000 14 C 1.539869 3.930735 3.089930 0.000000 15 C 1.512654 2.934369 3.901339 2.499177 0.000000 16 C 3.171728 3.120320 1.398523 3.830543 4.513006 17 C 3.595341 3.656317 1.400620 3.659572 4.952894 18 C 3.694886 4.488390 5.952370 4.304800 2.232417 19 C 4.455849 4.424720 2.458296 4.852922 5.853521 20 C 4.770920 4.824008 2.447876 4.712614 6.206570 21 C 4.947067 2.546753 3.678694 6.177476 5.475241 22 C 3.934180 4.643147 6.244255 4.769962 2.452320 23 C 5.093923 5.107706 2.803763 5.200133 6.560006 24 C 4.962700 5.603060 7.088175 5.364954 3.598161 25 C 5.688062 3.498893 4.299412 6.633417 6.185892 26 C 6.197373 6.741141 8.386254 6.644735 4.749266 27 C 5.245841 5.854483 7.104244 5.416312 4.138330 28 C 7.391757 7.868174 9.491673 7.725314 5.999253 29 C 6.611019 7.120335 8.375357 6.693084 5.526668 30 C 7.576797 8.041009 9.494147 7.753188 6.331612 31 C 8.953724 9.362874 10.794687 9.063017 7.744635 32 H 1.092978 2.827710 2.647792 2.153435 2.110699 33 H 2.802614 1.091793 3.480952 4.169661 2.593372 34 H 2.785968 1.089007 2.834969 4.261198 3.163357 35 H 2.176763 4.218548 3.560416 1.090729 2.764696 36 H 2.180619 4.265784 2.717683 1.092603 3.454247 37 H 2.170531 4.724869 4.031590 1.093230 2.722407 38 H 3.239730 2.428250 2.751768 3.809981 3.776778 39 H 3.790956 3.890733 2.135325 3.683783 4.987162 40 H 5.162021 5.107940 3.433482 5.622725 6.488846 41 H 5.656148 5.730486 3.432612 5.423165 7.065888 42 H 5.138820 2.884139 3.979429 6.453490 5.662757 43 H 4.967910 5.528106 7.248727 5.805952 3.511780 44 H 6.536718 4.482871 5.100860 7.352415 7.021768 45 H 6.384344 6.917122 8.653832 6.949820 4.880430 46 H 4.595374 5.260057 6.262325 4.658550 3.732341 47 H 8.330125 8.767630 10.473881 8.699171 6.894897 48 H 7.072059 7.549269 8.622240 7.021537 6.155149 16 17 18 19 20 16 C 0.000000 17 C 2.376012 0.000000 18 C 6.681539 6.870545 0.000000 19 C 1.387734 2.791010 8.043095 0.000000 20 C 2.762602 1.394931 8.206391 2.430572 0.000000 21 C 3.835213 4.353508 6.861572 4.602400 5.048142 22 C 6.705381 7.352325 1.374906 8.057669 8.617590 23 C 2.371215 2.391548 8.696543 1.389587 1.388671 24 C 7.956442 7.851184 1.474256 9.311126 9.222087 25 C 4.978439 4.410264 7.282837 5.663379 5.155686 26 C 9.172208 9.212417 2.517283 10.540797 10.580038 27 C 8.159302 7.635030 2.491414 9.465675 9.009857 28 C 10.369871 10.209184 3.789795 11.731617 11.590431 29 C 9.481950 8.805152 3.773555 10.771779 10.170389 30 C 10.516525 10.034101 4.286947 11.844328 11.411986 31 C 11.863645 11.253363 5.718323 13.177411 12.622095 32 H 2.751183 3.875731 4.322266 3.985036 4.844633 33 H 4.150770 4.513480 3.660067 5.485874 5.770970 34 H 2.899306 4.129909 4.836685 4.175166 5.123853 35 H 4.564991 3.868735 4.130833 5.585653 5.016829 36 H 3.363015 3.039438 5.372334 4.148599 3.878446 37 H 4.544606 4.662972 4.311865 5.509521 5.607294 38 H 4.045112 2.919832 4.974012 5.104855 4.244652 39 H 3.357221 1.083057 6.671990 3.874028 2.148974 40 H 2.155448 3.873951 8.688740 1.083001 3.416588 41 H 3.846347 2.168120 8.977695 3.405870 1.083828 42 H 3.762120 4.836909 7.138283 4.455555 5.409474 43 H 7.627275 8.393901 2.219600 8.967984 9.645510 44 H 5.868213 4.969190 7.984447 6.453303 5.625126 45 H 9.295539 9.603157 2.749577 10.665943 10.944615 46 H 7.400693 6.679271 2.681196 8.662637 8.042621 47 H 11.299229 11.237509 4.663520 12.669513 12.617428 48 H 9.819531 8.885662 4.640249 11.055558 10.218621 21 22 23 24 25 21 C 0.000000 22 C 6.942925 0.000000 23 C 5.134534 8.900670 0.000000 24 C 7.838255 2.544212 9.852369 0.000000 25 C 2.099245 7.726893 5.715721 7.955242 0.000000 26 C 8.885742 3.033983 11.157115 1.407350 9.074756 27 C 7.989816 3.787053 9.815785 1.406751 7.749459 28 C 9.914657 4.420279 12.264592 2.432184 9.887703 29 C 9.117302 4.971071 11.052749 2.432773 8.681828 30 C 10.026233 5.233003 12.224650 2.812851 9.714573 31 C 11.246976 6.640644 13.497465 4.244242 10.783050 32 H 4.990488 4.227073 4.861675 5.705698 6.084077 33 H 3.203064 3.880715 6.150314 4.680364 3.884382 34 H 2.654870 4.680845 5.114193 6.093301 4.152814 35 H 6.457530 4.891551 5.746729 4.941280 6.584187 36 H 6.210306 5.794214 4.340195 6.430658 6.654560 37 H 7.055888 4.628291 5.956671 5.383281 7.647918 38 H 3.703381 5.726412 5.151003 5.657293 3.170221 39 H 4.724273 7.343537 3.376228 7.483875 4.336110 40 H 5.116590 8.552331 2.165300 10.021029 6.413003 41 H 5.826191 9.491269 2.147182 9.897997 5.617867 42 H 1.080695 7.013775 5.220664 8.231448 3.158118 43 H 7.689377 1.079855 9.873919 2.951611 8.541546 44 H 3.144137 8.542601 6.317231 8.514459 1.081191 45 H 9.047183 2.736104 11.399941 2.167851 9.463539 46 H 7.386983 4.054732 8.914677 2.150534 7.040555 47 H 10.766891 5.077889 13.253053 3.414159 10.800121 48 H 9.434226 5.912296 11.204982 3.415046 8.770699 26 27 28 29 30 26 C 0.000000 27 C 2.419333 0.000000 28 C 1.387593 2.794394 0.000000 29 C 2.795046 1.388562 2.431951 0.000000 30 C 2.418717 2.418166 1.406760 1.405492 0.000000 31 C 3.727144 3.727492 2.459276 2.459061 1.431391 32 H 6.830455 6.162146 8.101249 7.544306 8.420770 33 H 5.763237 4.988449 6.864632 6.226158 7.071162 34 H 7.125717 6.547389 8.343059 7.853455 8.672055 35 H 6.281616 4.737896 7.227762 5.928672 7.082875 36 H 7.727058 6.408397 8.792916 7.654397 8.768031 37 H 6.545760 5.585922 7.650770 6.843830 7.787506 38 H 6.985504 5.306500 7.838462 6.380397 7.580976 39 H 8.874623 7.088539 9.763808 8.166180 9.454778 40 H 11.191694 10.284490 12.431479 11.618120 12.634416 41 H 11.281276 9.556062 12.219550 10.639524 11.933911 42 H 9.211027 8.544316 10.320540 9.728239 10.563023 43 H 2.923512 4.330461 4.262486 5.332616 5.311041 44 H 9.631283 8.158353 10.331005 8.967203 10.031459 45 H 1.084305 3.408993 2.131761 3.879248 3.393986 46 H 3.398182 1.083124 3.877474 2.147194 3.402128 47 H 2.148154 3.878730 1.084340 3.414616 2.162441 48 H 3.879531 2.149722 3.414754 1.084490 2.161097 31 32 33 34 35 31 C 0.000000 32 H 9.823777 0.000000 33 H 8.389016 3.253305 0.000000 34 H 10.032825 2.623892 1.777836 0.000000 35 H 8.328017 3.063798 4.293984 4.776150 0.000000 36 H 10.051958 2.499492 4.737534 4.548680 1.775351 37 H 9.101756 2.477779 4.869517 4.901743 1.773613 38 H 8.747223 4.050657 2.624192 3.476036 3.515426 39 H 10.605176 4.338054 4.557112 4.591773 3.576253 40 H 13.994339 4.507368 6.160111 4.655457 6.451487 41 H 13.081622 5.824652 6.625650 6.122845 5.580505 42 H 11.830205 4.955218 3.583502 2.554865 6.889808 43 H 6.648141 5.159891 4.728686 5.471005 5.943994 44 H 11.001375 7.016793 4.781420 5.205396 7.183820 45 H 4.589062 6.863115 5.955621 7.141653 6.745915 46 H 4.603397 5.597945 4.514445 6.048446 3.879658 47 H 2.682177 8.977679 7.745331 9.177646 8.247132 48 H 2.681879 8.071892 6.720370 8.376288 6.142212 36 37 38 39 40 36 H 0.000000 37 H 1.771249 0.000000 38 H 4.018654 4.843151 0.000000 39 H 3.205437 4.743269 2.431271 0.000000 40 H 4.945151 6.148482 6.082908 4.956944 0.000000 41 H 4.552538 6.317897 4.791402 2.498802 4.304728 42 H 6.470901 7.231479 4.532040 5.384893 4.754061 43 H 6.824747 5.582021 6.726839 8.406313 9.394792 44 H 7.345605 8.397979 3.696539 4.730800 7.238224 45 H 8.035634 6.758460 7.507632 9.376818 11.227940 46 H 5.580266 4.972803 4.406039 6.076194 9.534246 47 H 9.777653 8.565001 8.864638 10.818956 13.331203 48 H 7.900520 7.255285 6.467045 8.140568 11.960083 41 42 43 44 45 41 H 0.000000 42 H 6.276927 0.000000 43 H 10.538047 7.688762 0.000000 44 H 5.902245 4.174178 9.358737 0.000000 45 H 11.716946 9.250330 2.259299 10.102360 0.000000 46 H 8.541908 8.005084 4.804750 7.425620 4.302907 47 H 13.268458 11.125426 4.708896 11.249724 2.453017 48 H 10.584226 10.134306 6.354195 8.937348 4.963713 46 47 48 46 H 0.000000 47 H 4.961813 0.000000 48 H 2.478273 4.310990 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689192 0.0620834 0.0589310 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1599090670 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000048 -0.000177 -0.000047 Rot= 1.000000 -0.000133 -0.000010 0.000011 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= 42255027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 102. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3137 1674. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3228. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2896 1269. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -1795.44400826 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000013593 0.000016602 -0.000062993 2 9 0.000004399 0.000001597 -0.000014895 3 9 -0.000044817 -0.000005706 -0.000008617 4 8 0.000004752 0.000017211 -0.000026635 5 7 -0.000007922 0.000061972 0.000124080 6 7 0.000008886 0.000003469 0.000032324 7 7 0.000023403 0.000036102 -0.000027011 8 7 0.000060081 -0.000009883 -0.000012011 9 7 -0.000053324 -0.000017585 0.000023721 10 6 -0.000040651 -0.000067268 0.000072624 11 6 -0.000002713 0.000048522 -0.000036785 12 6 -0.000010227 -0.000022834 -0.000051668 13 6 0.000007511 0.000019993 -0.000087713 14 6 -0.000002653 -0.000006516 -0.000010055 15 6 0.000007505 -0.000024404 0.000058436 16 6 0.000017710 -0.000015772 0.000061985 17 6 0.000022798 0.000007468 0.000022113 18 6 -0.000006052 0.000013111 -0.000008327 19 6 -0.000047420 -0.000000338 -0.000036113 20 6 -0.000047079 -0.000010524 0.000006845 21 6 -0.000012624 -0.000083616 -0.000032273 22 6 0.000010308 -0.000021485 0.000010025 23 6 0.000089617 0.000013332 0.000020354 24 6 0.000009878 -0.000006558 -0.000008335 25 6 -0.000038254 -0.000003315 -0.000016718 26 6 0.000011375 0.000020183 -0.000033001 27 6 -0.000005450 -0.000004498 0.000001556 28 6 -0.000054179 -0.000009743 -0.000014650 29 6 0.000013389 -0.000006289 0.000033104 30 6 -0.000004520 -0.000001909 0.000000359 31 6 0.000074214 0.000035940 -0.000037843 32 1 0.000006321 -0.000020276 0.000018654 33 1 0.000002792 0.000006294 -0.000007545 34 1 -0.000011122 -0.000001091 0.000009845 35 1 -0.000004484 0.000003477 0.000008543 36 1 -0.000005430 -0.000001250 -0.000011079 37 1 0.000001276 -0.000005263 -0.000009551 38 1 0.000005098 0.000017124 -0.000001072 39 1 0.000007820 0.000006101 0.000005320 40 1 0.000007087 -0.000003105 0.000003859 41 1 0.000003895 0.000004463 0.000003825 42 1 -0.000001183 0.000008256 0.000022323 43 1 0.000013337 -0.000003575 -0.000005306 44 1 -0.000002161 0.000009231 0.000006018 45 1 -0.000004470 -0.000006953 0.000021770 46 1 -0.000000599 0.000003809 -0.000003637 47 1 0.000008495 -0.000000551 0.000004197 48 1 -0.000001020 0.000006052 -0.000008049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124080 RMS 0.000028698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062837 RMS 0.000013129 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= -2.46D-07 DEPred=-2.11D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.31D-02 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00069 0.00242 0.00349 0.00423 0.00650 Eigenvalues --- 0.00720 0.00958 0.01177 0.01459 0.01574 Eigenvalues --- 0.01626 0.01741 0.01746 0.01905 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02110 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02366 0.02440 0.02450 0.02897 0.03221 Eigenvalues --- 0.03761 0.04081 0.04829 0.05050 0.05284 Eigenvalues --- 0.05509 0.05528 0.05630 0.05841 0.06128 Eigenvalues --- 0.06873 0.07670 0.08308 0.09370 0.12858 Eigenvalues --- 0.14736 0.15942 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16013 Eigenvalues --- 0.16027 0.16096 0.16107 0.16318 0.17123 Eigenvalues --- 0.17639 0.18955 0.19280 0.21939 0.22277 Eigenvalues --- 0.22623 0.23100 0.23474 0.23727 0.24147 Eigenvalues --- 0.24443 0.24628 0.24829 0.24978 0.25001 Eigenvalues --- 0.25030 0.25334 0.25643 0.25701 0.26243 Eigenvalues --- 0.26926 0.27198 0.28322 0.28525 0.29887 Eigenvalues --- 0.30841 0.32145 0.33180 0.33593 0.34425 Eigenvalues --- 0.34522 0.34661 0.34673 0.34871 0.35137 Eigenvalues --- 0.35280 0.35435 0.35444 0.35529 0.35599 Eigenvalues --- 0.35632 0.35694 0.35785 0.35937 0.36036 Eigenvalues --- 0.36981 0.40019 0.40915 0.41158 0.41794 Eigenvalues --- 0.42406 0.43295 0.43472 0.44989 0.45559 Eigenvalues --- 0.46131 0.46482 0.46733 0.47010 0.47091 Eigenvalues --- 0.47356 0.48063 0.48454 0.49023 0.51120 Eigenvalues --- 0.52193 0.53408 0.54524 0.57220 0.61411 Eigenvalues --- 0.63368 0.71004 1.30378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.55289316D-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: 1.54023 0.37894 -0.74155 -0.50708 0.05352 RFO-DIIS coefs: 0.27593 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00312917 RMS(Int)= 0.00000460 Iteration 2 RMS(Cart)= 0.00000768 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 3.33824 -0.00005 0.00034 -0.00018 0.00015 3.33840 R2 3.25757 0.00001 -0.00016 0.00008 -0.00008 3.25748 R3 2.57287 -0.00001 0.00003 -0.00002 0.00001 2.57288 R4 2.54972 0.00005 -0.00002 0.00004 0.00003 2.54974 R5 2.67574 0.00004 -0.00014 0.00009 -0.00005 2.67569 R6 1.84891 0.00001 -0.00006 0.00005 -0.00001 1.84890 R7 2.57522 0.00006 -0.00011 0.00008 -0.00004 2.57518 R8 2.75636 0.00001 -0.00005 0.00006 0.00001 2.75637 R9 2.54554 -0.00005 0.00003 -0.00004 -0.00001 2.54553 R10 2.45679 -0.00001 -0.00004 -0.00000 -0.00004 2.45675 R11 2.61759 -0.00002 0.00017 -0.00008 0.00010 2.61769 R12 2.50759 -0.00001 -0.00004 0.00002 -0.00003 2.50756 R13 2.50981 0.00001 0.00006 -0.00003 0.00003 2.50984 R14 2.56838 -0.00002 0.00014 -0.00009 0.00005 2.56843 R15 2.20067 -0.00006 0.00006 -0.00005 0.00001 2.20068 R16 2.97115 -0.00001 0.00000 -0.00004 -0.00004 2.97112 R17 2.93941 -0.00001 -0.00001 0.00005 0.00004 2.93945 R18 2.91504 -0.00002 -0.00004 -0.00001 -0.00004 2.91499 R19 2.90993 0.00002 -0.00009 0.00006 -0.00002 2.90991 R20 2.85850 0.00002 -0.00010 0.00006 -0.00004 2.85847 R21 2.06543 0.00002 -0.00003 0.00003 0.00000 2.06543 R22 2.06319 0.00000 -0.00001 0.00001 0.00000 2.06319 R23 2.05792 0.00001 -0.00002 0.00003 0.00000 2.05793 R24 2.64283 0.00002 -0.00016 0.00008 -0.00008 2.64274 R25 2.64679 -0.00003 0.00012 -0.00007 0.00005 2.64684 R26 2.06118 -0.00001 0.00005 -0.00003 0.00002 2.06120 R27 2.06472 0.00001 -0.00000 0.00001 0.00001 2.06473 R28 2.06591 0.00000 0.00001 -0.00000 0.00001 2.06591 R29 2.62244 0.00002 0.00005 -0.00000 0.00005 2.62249 R30 2.63604 0.00002 -0.00008 0.00005 -0.00003 2.63601 R31 2.04668 0.00000 -0.00001 0.00001 -0.00000 2.04668 R32 2.59819 -0.00000 -0.00002 0.00001 -0.00001 2.59818 R33 2.78594 -0.00000 -0.00006 0.00003 -0.00003 2.78591 R34 2.62594 -0.00002 -0.00005 -0.00000 -0.00005 2.62588 R35 2.04658 -0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62421 -0.00002 0.00010 -0.00005 0.00005 2.62426 R37 2.04814 -0.00000 -0.00000 -0.00000 -0.00000 2.04813 R38 2.04222 0.00001 -0.00002 0.00002 -0.00000 2.04221 R39 2.04063 0.00001 -0.00002 0.00001 -0.00001 2.04062 R40 2.65951 -0.00002 0.00005 -0.00003 0.00002 2.65953 R41 2.65837 -0.00001 -0.00004 0.00003 -0.00001 2.65836 R42 2.04316 0.00001 -0.00001 0.00000 -0.00000 2.04315 R43 2.62217 -0.00002 0.00009 -0.00007 0.00002 2.62219 R44 2.04904 0.00002 -0.00006 0.00006 -0.00001 2.04903 R45 2.62400 0.00001 0.00002 -0.00002 0.00001 2.62401 R46 2.04681 0.00000 0.00001 -0.00001 0.00000 2.04681 R47 2.65839 -0.00001 -0.00004 0.00002 -0.00002 2.65837 R48 2.04911 0.00001 -0.00005 0.00003 -0.00001 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Maximum Force 0.000063 0.000002 NO RMS Force 0.000013 0.000001 NO Maximum Displacement 0.020730 0.000006 NO RMS Displacement 0.003129 0.000004 NO Predicted change in Energy=-1.673331D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764587 -1.777108 2.573946 2 9 0 -3.578813 -1.138516 1.743093 3 9 0 -7.048796 -1.130754 -1.422482 4 8 0 -0.882093 0.272875 -1.279691 5 7 0 -2.122971 2.065118 0.709999 6 7 0 1.551359 -1.020580 0.241194 7 7 0 -1.800296 2.769772 -0.410882 8 7 0 -3.444810 3.821771 0.732625 9 7 0 8.666957 0.999323 -1.657216 10 6 0 -1.573774 -0.217802 -0.145834 11 6 0 -0.893422 -1.575355 0.261756 12 6 0 -1.444087 0.810452 1.014088 13 6 0 -3.058418 -0.467865 -0.481621 14 6 0 -0.818357 -2.548446 -0.929301 15 6 0 0.479762 -1.400617 0.871590 16 6 0 -3.987910 -0.911203 0.464550 17 6 0 -3.546980 -0.261809 -1.778026 18 6 0 2.666102 -0.991775 1.062994 19 6 0 -5.327208 -1.141502 0.183264 20 6 0 -4.883628 -0.478847 -2.112767 21 6 0 -3.103435 2.708989 1.372283 22 6 0 2.426524 -1.371234 2.362592 23 6 0 -5.751549 -0.915273 -1.120433 24 6 0 3.961035 -0.571413 0.497465 25 6 0 -2.624221 3.808192 -0.350773 26 6 0 5.143037 -0.588763 1.261162 27 6 0 4.030198 -0.138942 -0.839365 28 6 0 6.352825 -0.186300 0.713549 29 6 0 5.235139 0.265456 -1.398560 30 6 0 6.407940 0.245179 -0.624260 31 6 0 7.653563 0.660867 -1.193911 32 1 0 -1.533034 -2.015671 1.030923 33 1 0 -0.385776 1.024820 1.175445 34 1 0 -1.875948 0.423225 1.935765 35 1 0 -0.169895 -2.148283 -1.709736 36 1 0 -1.811587 -2.720795 -1.350708 37 1 0 -0.414850 -3.509428 -0.599367 38 1 0 -1.073655 1.229842 -1.348802 39 1 0 -2.850080 0.070916 -2.537390 40 1 0 -6.007760 -1.483282 0.953280 41 1 0 -5.248921 -0.315821 -3.120071 42 1 0 -3.524628 2.341366 2.297133 43 1 0 3.115975 -1.432182 3.191459 44 1 0 -2.625381 4.576235 -1.111745 45 1 0 5.124628 -0.922682 2.292603 46 1 0 3.123778 -0.123556 -1.432092 47 1 0 7.256042 -0.205393 1.313227 48 1 0 5.274430 0.597612 -2.430174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.468024 0.000000 3 F 8.799895 4.696989 0.000000 4 O 4.665244 4.289702 6.326041 0.000000 5 N 5.155093 3.667429 6.246986 2.951403 0.000000 6 N 2.575476 5.346800 8.760287 3.147666 4.820997 7 N 6.013479 4.803899 6.616962 2.798646 1.362729 8 N 7.242715 5.063936 6.493127 4.817842 2.198545 9 N 9.383963 12.887643 15.861186 9.584081 11.097845 10 C 3.911082 2.904469 5.695540 1.415916 2.499158 11 C 2.852353 3.097824 6.397106 2.406687 3.868560 12 C 3.742574 2.981104 6.412325 2.422034 1.458610 13 C 5.066159 2.381162 4.153042 2.433517 2.951445 14 C 3.920894 4.092640 6.408701 2.843711 5.066981 15 C 1.766603 4.159356 7.874946 3.046840 4.337240 16 C 5.271202 1.361508 3.602515 3.753734 3.520900 17 C 6.310736 3.628761 3.625493 2.763304 3.692243 18 C 2.552545 6.283552 10.028766 4.435899 5.692488 19 C 6.574900 2.343066 2.354231 4.888737 4.563661 20 C 7.453394 4.123755 2.364197 4.155885 4.696913 21 C 6.044059 3.894455 6.174156 4.231073 1.347034 22 C 1.723787 6.041690 10.206190 5.188089 5.936117 23 C 7.539974 3.601444 1.349265 5.014844 5.039821 24 C 3.997843 7.663060 11.189970 5.227522 6.634123 25 C 7.157763 5.455772 6.717039 4.049243 2.101141 26 C 4.722965 8.752437 12.495460 6.595495 7.755111 27 C 4.999850 8.097239 11.138574 4.949150 6.717135 28 C 6.100832 10.030160 13.603605 7.518502 8.769721 29 C 6.319708 9.461864 12.363052 6.118391 7.862988 30 C 6.794527 10.356361 13.550428 7.319490 8.824333 31 C 8.221829 11.748619 14.812884 8.544900 10.058698 32 H 2.777929 2.337049 6.101304 3.316641 4.135682 33 H 3.336156 3.898427 7.469375 2.615233 2.077669 34 H 3.495878 2.318600 6.360112 3.368904 2.063816 35 H 4.400108 4.956044 6.959681 2.560111 5.236637 36 H 4.788540 3.898499 5.473732 3.135453 5.220004 37 H 3.802883 4.595542 7.095411 3.871302 5.975591 38 H 5.273408 4.630847 6.424963 0.978395 2.457115 39 H 6.527385 4.507362 4.507355 2.344263 3.879570 40 H 6.969761 2.577295 2.617686 5.860265 5.267060 41 H 8.409486 5.207345 2.604894 4.775223 5.487247 42 H 5.952799 3.524128 6.189581 4.904622 2.135404 43 H 2.455468 6.855960 11.166999 6.235619 6.770177 44 H 8.089571 6.458910 7.227232 4.646092 3.142750 45 H 4.451871 8.723441 12.729391 7.090228 7.997454 46 H 4.934405 7.485765 10.222320 4.028323 6.075131 47 H 6.796962 10.883455 14.593450 8.554601 9.668763 48 H 7.142772 9.940332 12.484574 6.271510 8.169198 6 7 8 9 10 6 N 0.000000 7 N 5.101525 0.000000 8 N 6.975068 2.262463 0.000000 9 N 7.636472 10.688836 12.663825 0.000000 10 C 3.249723 3.007850 4.537688 10.422967 0.000000 11 C 2.507020 4.489431 5.988344 10.085250 1.572246 12 C 3.594821 2.448747 3.626314 10.459673 1.555488 13 C 4.698723 3.474215 4.474893 11.875146 1.542548 14 C 3.052865 5.432900 7.088012 10.153212 2.572232 15 C 1.300056 4.922960 6.534134 8.898581 2.578994 16 C 5.544849 4.370539 4.771568 12.972959 2.584846 17 C 5.535886 3.756390 4.794729 12.279466 2.561158 18 C 1.385221 6.022479 7.786052 6.882897 4.476254 19 C 6.879874 5.300017 5.336599 14.276105 3.879407 20 C 6.873402 4.791333 5.353668 13.638580 3.859029 21 C 6.070927 2.209422 1.328150 12.273669 3.634646 22 C 2.321466 6.534991 8.006039 7.792394 4.860555 23 C 7.429507 5.449351 5.585199 14.554969 4.346276 24 C 2.464541 6.721722 8.614053 5.408842 5.583277 25 C 6.411157 1.326945 1.359155 11.708426 4.165821 26 C 3.758584 7.892108 9.668676 4.843239 6.872613 27 C 2.844211 6.529845 8.604310 4.843972 5.647274 28 C 4.896245 8.745060 10.585776 3.518727 7.973111 29 C 4.232366 7.532891 9.619296 3.518926 6.940040 30 C 5.092891 8.590357 10.569287 2.595937 8.009432 31 C 6.490277 9.717822 11.699434 1.164548 9.328144 32 H 3.335770 5.005067 6.149764 10.970693 2.149128 33 H 2.967992 2.749938 4.168539 9.485599 2.168231 34 H 4.086879 3.319452 3.931791 11.153217 2.198927 35 H 2.835588 5.341581 7.234068 9.380839 2.853668 36 H 4.090756 5.570433 7.057823 11.123539 2.788055 37 H 3.281294 6.432989 8.043715 10.194464 3.519034 38 H 3.805678 1.943987 4.083236 9.748220 1.947543 39 H 5.318323 3.592757 5.011548 11.587872 2.726143 40 H 7.606670 6.136135 5.895844 15.110438 4.740224 41 H 7.618306 5.362239 5.934454 14.054224 4.728890 42 H 6.426135 3.238857 2.155377 12.886920 4.040206 43 H 3.364744 7.402905 8.757499 7.761139 5.882685 44 H 7.113363 2.106011 2.154619 11.857856 5.002165 45 H 4.121421 8.300459 9.918600 5.642984 7.163198 46 H 2.465166 5.801786 7.962284 5.660244 4.871380 47 H 5.861501 9.687178 11.448292 3.502221 8.949562 48 H 4.859631 7.671216 9.819554 3.502582 7.265053 11 12 13 14 15 11 C 0.000000 12 C 2.561505 0.000000 13 C 2.542902 2.545055 0.000000 14 C 1.539856 3.930712 3.089840 0.000000 15 C 1.512635 2.934335 3.901272 2.499166 0.000000 16 C 3.171448 3.120436 1.398479 3.830072 4.512793 17 C 3.595481 3.656200 1.400649 3.659840 4.952979 18 C 3.694964 4.488214 5.952348 4.305104 2.232458 19 C 4.455654 4.424819 2.458306 4.852529 5.853361 20 C 4.770999 4.823894 2.447886 4.712776 6.206609 21 C 4.947023 2.546799 3.678504 6.177337 5.475295 22 C 3.934110 4.643259 6.244215 4.769868 2.452312 23 C 5.093874 5.107694 2.803784 5.200016 6.559950 24 C 4.962782 5.602838 7.088163 5.365343 3.598167 25 C 5.688008 3.498858 4.300037 6.633453 6.185513 26 C 6.197662 6.738624 8.385451 6.646556 4.749422 27 C 5.245740 5.856999 7.105256 5.415006 4.138211 28 C 7.392001 7.866109 9.491007 7.726871 5.999367 29 C 6.610938 7.122496 8.376254 6.692015 5.526572 30 C 7.576889 8.041023 9.494247 7.753500 6.331627 31 C 8.953804 9.362952 10.794811 9.063286 7.744639 32 H 1.092978 2.827573 2.647695 2.153390 2.110694 33 H 2.802400 1.091793 3.480948 4.169570 2.593111 34 H 2.786035 1.089008 2.834790 4.261213 3.163580 35 H 2.176813 4.218636 3.560286 1.090740 2.764833 36 H 2.180618 4.265796 2.717644 1.092609 3.454238 37 H 2.170530 4.724821 4.031554 1.093234 2.722339 38 H 3.239677 2.428242 2.751999 3.810068 3.776580 39 H 3.791297 3.890594 2.135387 3.684415 4.987424 40 H 5.161699 5.108035 3.433457 5.622152 6.488563 41 H 5.656284 5.730316 3.432613 5.423466 7.065971 42 H 5.138746 2.884190 3.978770 6.453220 5.663016 43 H 4.967788 5.528518 7.248762 5.805658 3.511752 44 H 6.536685 4.482828 5.101718 7.352531 7.021274 45 H 6.384923 6.912768 8.652480 6.952901 4.880827 46 H 4.595078 5.265127 6.264304 4.655462 3.732112 47 H 8.330435 8.764341 10.472749 8.701422 6.895040 48 H 7.071822 7.552927 8.623715 7.019427 6.154950 16 17 18 19 20 16 C 0.000000 17 C 2.375980 0.000000 18 C 6.681355 6.870708 0.000000 19 C 1.387760 2.791010 8.042969 0.000000 20 C 2.762572 1.394914 8.206520 2.430562 0.000000 21 C 3.835631 4.352794 6.861404 4.602739 5.047470 22 C 6.705160 7.352435 1.374898 8.057457 8.617628 23 C 2.371204 2.391563 8.696554 1.389558 1.388698 24 C 7.956272 7.851369 1.474238 9.311025 9.222252 25 C 4.979668 4.410606 7.281891 5.664875 5.156380 26 C 9.171301 9.211947 2.517320 10.540087 10.579674 27 C 8.160064 7.636086 2.491395 9.466359 9.010737 28 C 10.369102 10.208808 3.789832 11.731018 11.590147 29 C 9.482634 8.806112 3.773570 10.772413 10.171211 30 C 10.516484 10.034373 4.286984 11.844352 11.412246 31 C 11.863634 11.253652 5.718358 13.177465 12.622377 32 H 2.750826 3.875849 4.322284 3.984778 4.844697 33 H 4.150775 4.513493 3.659680 5.485903 5.770964 34 H 2.899234 4.129632 4.836753 4.175024 5.123522 35 H 4.564551 3.868869 4.131394 5.585243 5.016844 36 H 3.362464 3.039869 5.372631 4.148112 3.878724 37 H 4.544167 4.663315 4.312109 5.509161 5.607564 38 H 4.045392 2.920032 4.973744 5.105214 4.244897 39 H 3.357210 1.083055 6.672356 3.874027 2.148921 40 H 2.155440 3.873948 8.688469 1.083000 3.416607 41 H 3.846314 2.168088 8.977891 3.405863 1.083826 42 H 3.761941 4.835694 7.138492 4.455121 5.408114 43 H 7.627099 8.394076 2.219619 8.967779 9.645584 44 H 5.869682 4.969903 7.983233 6.455187 5.626329 45 H 9.294098 9.602268 2.749738 10.664805 10.943923 46 H 7.402280 6.681152 2.681179 8.663992 8.044135 47 H 11.298004 11.236739 4.663535 12.668516 12.616806 48 H 9.820738 8.887135 4.640231 11.056641 10.219865 21 22 23 24 25 21 C 0.000000 22 C 6.943298 0.000000 23 C 5.134337 8.900576 0.000000 24 C 7.837926 2.544236 9.852417 0.000000 25 C 2.099242 7.726502 5.716965 7.953995 0.000000 26 C 8.882107 3.033950 11.156640 1.407361 9.069832 27 C 7.993174 3.787195 9.816530 1.406744 7.752412 28 C 9.911482 4.420322 12.264206 2.432214 9.883122 29 C 9.120321 4.971251 11.053452 2.432818 8.684375 30 C 10.026106 5.233140 12.224811 2.812905 9.713382 31 C 11.246918 6.640790 13.497654 4.244295 10.781901 32 H 4.990501 4.226907 4.861592 5.705721 6.084173 33 H 3.203255 3.880648 6.150328 4.679998 3.884217 34 H 2.654986 4.681190 5.113923 6.093306 4.152851 35 H 6.457367 4.891733 5.746516 4.941946 6.584078 36 H 6.210161 5.794092 4.340073 6.431076 6.654917 37 H 7.055821 4.628011 5.956636 5.383618 7.647921 38 H 3.702997 5.726369 5.151345 5.656972 3.169891 39 H 4.723257 7.343853 3.376220 7.484264 4.335844 40 H 5.117206 8.551951 2.165309 10.020785 6.414716 41 H 5.825275 9.491362 2.147215 9.898241 5.618323 42 H 1.080693 7.014549 5.219639 8.231539 3.158119 43 H 7.690238 1.079850 9.873833 2.951720 8.541591 44 H 3.144128 8.541965 6.318992 8.512856 1.081189 45 H 9.040854 2.736030 11.399126 2.167916 9.455858 46 H 7.393647 4.054934 8.916019 2.150526 7.047509 47 H 10.761779 5.077854 13.252323 3.414164 10.793394 48 H 9.439556 5.912490 11.206090 3.415069 8.776127 26 27 28 29 30 26 C 0.000000 27 C 2.419290 0.000000 28 C 1.387603 2.794347 0.000000 29 C 2.795049 1.388568 2.431935 0.000000 30 C 2.418730 2.418155 1.406750 1.405494 0.000000 31 C 3.727157 3.727489 2.459272 2.459066 1.431390 32 H 6.830740 6.161951 8.101487 7.544144 8.420816 33 H 5.760102 4.991456 6.862135 6.228710 7.071163 34 H 7.123579 6.549805 8.341345 7.855583 8.672268 35 H 6.283756 4.736642 7.229630 5.927678 7.083419 36 H 7.728792 6.407331 8.794455 7.653518 8.768429 37 H 6.548432 5.583568 7.652996 6.841845 7.787693 38 H 6.983302 5.308712 7.836540 6.382273 7.580817 39 H 8.874351 7.089821 9.763617 8.167346 9.455229 40 H 11.190855 10.285010 12.430755 11.618606 12.634311 41 H 11.281068 9.556933 12.219407 10.640348 11.934245 42 H 9.208003 8.547804 10.317989 9.731447 10.563354 43 H 2.923420 4.330799 4.262565 5.333021 5.311336 44 H 9.625811 8.161117 10.325775 8.969552 10.029785 45 H 1.084301 3.408995 2.131698 3.879248 3.393947 46 H 3.398153 1.083124 3.877428 2.147161 3.402098 47 H 2.148132 3.878677 1.084334 3.414606 2.162440 48 H 3.879525 2.149721 3.414740 1.084481 2.161106 31 32 33 34 35 31 C 0.000000 32 H 9.823814 0.000000 33 H 8.389117 3.252949 0.000000 34 H 10.033092 2.623842 1.777812 0.000000 35 H 8.328499 3.063812 4.294119 4.776290 0.000000 36 H 10.052328 2.499391 4.737512 4.548616 1.775338 37 H 9.101876 2.477800 4.869313 4.901782 1.773595 38 H 8.747118 4.050614 2.624317 3.476016 3.515506 39 H 10.605635 4.338354 4.557178 4.591533 3.576765 40 H 13.994269 4.506954 6.160084 4.655310 6.450934 41 H 13.081977 5.824779 6.625629 6.122468 5.580633 42 H 11.830614 4.955150 3.583834 2.554994 6.889570 43 H 6.648461 5.159618 4.728998 5.471617 5.944026 44 H 10.999707 7.016942 4.781174 5.205426 7.183742 45 H 4.589000 6.863740 5.950240 7.137707 6.749280 46 H 4.603368 5.597539 4.520507 6.052991 3.876195 47 H 2.682195 8.978010 7.741433 9.174746 8.249707 48 H 2.681907 8.071556 6.724651 8.379722 6.140004 36 37 38 39 40 36 H 0.000000 37 H 1.771251 0.000000 38 H 4.018965 4.843177 0.000000 39 H 3.206296 4.743959 2.431364 0.000000 40 H 4.944458 6.147896 6.083256 4.956940 0.000000 41 H 4.553000 6.318332 4.791587 2.498704 4.304764 42 H 6.470450 7.231337 4.531622 5.383546 4.753926 43 H 6.824417 5.581401 6.727061 8.406713 9.394391 44 H 7.346156 8.398032 3.696268 4.730840 7.240342 45 H 8.038532 6.763177 7.504126 9.376141 11.226669 46 H 5.577644 4.967842 4.411017 6.078362 9.535400 47 H 9.779862 8.568387 8.861724 10.818378 13.330079 48 H 7.898652 7.251727 6.470492 8.142270 11.961007 41 42 43 44 45 41 H 0.000000 42 H 6.275343 0.000000 43 H 10.538176 7.690064 0.000000 44 H 5.903266 4.174174 9.358515 0.000000 45 H 11.716477 9.244655 2.258809 10.094073 0.000000 46 H 8.543321 8.011508 4.805183 7.432597 4.302946 47 H 13.268023 11.121012 4.708814 11.242196 2.452878 48 H 10.585425 10.139602 6.354664 8.942858 4.963704 46 47 48 46 H 0.000000 47 H 4.961761 0.000000 48 H 2.478216 4.310992 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688898 0.0620835 0.0589331 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1359820642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000071 -0.000179 -0.000001 Rot= 1.000000 -0.000109 -0.000012 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3063 355. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 235. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3458 3183. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -1795.44400847 A.U. after 7 cycles NFock= 7 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 -0.000025917 0.000011639 -0.000089990 2 9 -0.000002594 0.000004489 -0.000011699 3 9 -0.000035001 -0.000004362 -0.000003966 4 8 0.000009836 0.000017856 -0.000027100 5 7 -0.000005884 0.000042383 0.000122426 6 7 0.000028391 0.000001886 0.000036459 7 7 0.000014500 0.000029821 -0.000057866 8 7 0.000054434 -0.000053010 -0.000041984 9 7 -0.000064238 -0.000017732 0.000030243 10 6 -0.000046443 -0.000068449 0.000087966 11 6 -0.000003308 0.000050363 -0.000046298 12 6 -0.000007391 -0.000016056 -0.000052801 13 6 0.000005938 0.000032608 -0.000130730 14 6 0.000002607 -0.000015634 -0.000026503 15 6 0.000008231 -0.000031423 0.000103036 16 6 -0.000006891 -0.000023988 0.000082284 17 6 0.000026184 0.000010318 0.000031565 18 6 -0.000036306 0.000001429 -0.000025057 19 6 -0.000026021 0.000000922 -0.000017439 20 6 -0.000059527 -0.000016758 0.000018129 21 6 -0.000002895 -0.000059359 -0.000011348 22 6 0.000024494 -0.000010667 0.000027385 23 6 0.000084405 0.000018584 -0.000009339 24 6 0.000027152 -0.000004655 -0.000006435 25 6 -0.000031879 0.000032811 0.000018819 26 6 0.000021040 0.000021811 -0.000036643 27 6 -0.000010558 0.000003551 -0.000019656 28 6 -0.000069160 -0.000015116 -0.000005140 29 6 0.000013452 -0.000011370 0.000052075 30 6 -0.000004179 0.000003888 -0.000009097 31 6 0.000085403 0.000033033 -0.000045350 32 1 0.000015432 -0.000021153 0.000018097 33 1 0.000000805 0.000009181 -0.000008586 34 1 -0.000015683 -0.000004895 0.000006940 35 1 -0.000006131 0.000006960 0.000014970 36 1 -0.000003666 -0.000000496 -0.000008444 37 1 -0.000001504 -0.000003987 -0.000008443 38 1 0.000008208 0.000021592 0.000001321 39 1 0.000014144 0.000004237 0.000009362 40 1 0.000003501 -0.000004300 0.000001493 41 1 0.000000400 0.000004393 0.000003411 42 1 -0.000002770 0.000009877 0.000024297 43 1 0.000017885 0.000001161 -0.000008503 44 1 -0.000001706 0.000007659 0.000002585 45 1 -0.000008468 -0.000009525 0.000023408 46 1 0.000000082 0.000002216 0.000000363 47 1 0.000012757 0.000000552 0.000004512 48 1 -0.000001163 0.000007715 -0.000012729 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130730 RMS 0.000033302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082878 RMS 0.000015823 Search for a local minimum. Step number 14 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -2.08D-07 DEPred=-1.67D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.21D-02 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00056 0.00244 0.00341 0.00370 0.00640 Eigenvalues --- 0.00715 0.00955 0.01181 0.01456 0.01565 Eigenvalues --- 0.01625 0.01733 0.01752 0.01905 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02370 0.02433 0.02444 0.02875 0.03406 Eigenvalues --- 0.03762 0.04394 0.04815 0.05134 0.05260 Eigenvalues --- 0.05510 0.05597 0.05630 0.05846 0.06129 Eigenvalues --- 0.06907 0.07778 0.08334 0.09375 0.12854 Eigenvalues --- 0.14821 0.15968 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16026 0.16099 0.16134 0.16360 0.17134 Eigenvalues --- 0.17692 0.18898 0.19359 0.21926 0.22285 Eigenvalues --- 0.22595 0.23342 0.23501 0.23732 0.24179 Eigenvalues --- 0.24364 0.24654 0.24956 0.24983 0.25002 Eigenvalues --- 0.25180 0.25368 0.25661 0.25718 0.26369 Eigenvalues --- 0.26933 0.27121 0.27970 0.28525 0.30172 Eigenvalues --- 0.30793 0.32257 0.33342 0.33772 0.34425 Eigenvalues --- 0.34523 0.34627 0.34668 0.34873 0.35154 Eigenvalues --- 0.35287 0.35435 0.35445 0.35531 0.35604 Eigenvalues --- 0.35630 0.35674 0.35839 0.35955 0.36039 Eigenvalues --- 0.37064 0.40029 0.40899 0.41149 0.41813 Eigenvalues --- 0.42415 0.43077 0.43486 0.44964 0.45555 Eigenvalues --- 0.46135 0.46457 0.46932 0.47046 0.47072 Eigenvalues --- 0.47634 0.47905 0.48823 0.49269 0.51138 Eigenvalues --- 0.52262 0.53687 0.54621 0.58491 0.61522 Eigenvalues --- 0.64171 0.73690 1.31325 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.30919286D-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: 2.02085 -0.79643 -0.11364 -0.28333 0.06905 RFO-DIIS coefs: 0.10350 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00385244 RMS(Int)= 0.00000703 Iteration 2 RMS(Cart)= 0.00001170 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 3.33840 -0.00007 0.00020 -0.00013 0.00007 3.33846 R2 3.25748 0.00003 -0.00011 0.00005 -0.00006 3.25743 R3 2.57288 -0.00001 0.00001 -0.00001 -0.00000 2.57287 R4 2.54974 0.00004 0.00004 0.00002 0.00005 2.54980 R5 2.67569 0.00004 -0.00006 0.00006 -0.00000 2.67569 R6 1.84890 0.00002 -0.00002 0.00001 -0.00001 1.84889 R7 2.57518 0.00008 -0.00004 0.00008 0.00003 2.57522 R8 2.75637 -0.00000 0.00001 -0.00001 -0.00001 2.75637 R9 2.54553 -0.00005 -0.00002 -0.00002 -0.00004 2.54548 R10 2.45675 -0.00000 -0.00005 0.00001 -0.00004 2.45671 R11 2.61769 -0.00004 0.00013 -0.00007 0.00006 2.61775 R12 2.50756 -0.00000 -0.00004 0.00003 -0.00001 2.50755 R13 2.50984 -0.00000 0.00005 -0.00001 0.00004 2.50987 R14 2.56843 -0.00004 0.00008 -0.00006 0.00002 2.56845 R15 2.20068 -0.00007 0.00002 -0.00002 -0.00000 2.20067 R16 2.97112 0.00001 -0.00004 0.00002 -0.00003 2.97109 R17 2.93945 -0.00002 0.00003 -0.00004 -0.00001 2.93944 R18 2.91499 -0.00000 -0.00005 -0.00001 -0.00006 2.91493 R19 2.90991 0.00002 -0.00004 0.00003 -0.00001 2.90990 R20 2.85847 0.00003 -0.00005 0.00005 -0.00000 2.85847 R21 2.06543 0.00001 -0.00000 0.00001 0.00001 2.06544 R22 2.06319 0.00000 0.00000 -0.00001 -0.00001 2.06318 R23 2.05793 0.00001 0.00000 0.00001 0.00001 2.05794 R24 2.64274 0.00005 -0.00011 0.00008 -0.00003 2.64271 R25 2.64684 -0.00004 0.00007 -0.00006 0.00001 2.64686 R26 2.06120 -0.00001 0.00003 -0.00002 0.00001 2.06121 R27 2.06473 0.00001 0.00001 -0.00000 0.00001 2.06474 R28 2.06591 0.00000 0.00001 -0.00000 0.00001 2.06592 R29 2.62249 0.00000 0.00007 -0.00002 0.00005 2.62253 R30 2.63601 0.00003 -0.00004 0.00003 -0.00001 2.63599 R31 2.04668 0.00000 -0.00000 0.00001 0.00001 2.04668 R32 2.59818 0.00000 -0.00002 0.00002 0.00000 2.59818 R33 2.78591 0.00001 -0.00005 0.00002 -0.00003 2.78588 R34 2.62588 -0.00001 -0.00008 0.00002 -0.00005 2.62583 R35 2.04657 0.00000 -0.00001 0.00000 -0.00000 2.04657 R36 2.62426 -0.00003 0.00007 -0.00005 0.00002 2.62428 R37 2.04813 -0.00000 -0.00001 0.00000 -0.00001 2.04813 R38 2.04221 0.00001 -0.00000 0.00001 0.00000 2.04222 R39 2.04062 0.00001 -0.00001 0.00000 -0.00001 2.04061 R40 2.65953 -0.00002 0.00003 -0.00001 0.00002 2.65954 R41 2.65836 0.00000 -0.00002 0.00001 -0.00002 2.65835 R42 2.04315 0.00001 -0.00000 0.00001 0.00000 2.04316 R43 2.62219 -0.00003 0.00003 -0.00003 -0.00000 2.62219 R44 2.04903 0.00003 -0.00001 0.00002 0.00001 2.04904 R45 2.62401 -0.00000 0.00002 -0.00001 0.00001 2.62402 R46 2.04681 -0.00000 0.00000 -0.00001 -0.00000 2.04681 R47 2.65837 0.00000 -0.00003 0.00001 -0.00002 2.65835 R48 2.04909 0.00001 -0.00002 0.00002 -0.00000 2.04909 R49 2.65600 -0.00002 0.00001 -0.00001 -0.00001 2.65599 R50 2.04937 0.00001 -0.00003 0.00002 -0.00001 2.04937 R51 2.70493 0.00003 -0.00000 0.00001 0.00001 2.70495 A1 1.55791 0.00002 -0.00003 0.00002 -0.00001 1.55789 A2 1.87536 0.00001 0.00008 0.00001 0.00009 1.87545 A3 2.10141 -0.00000 -0.00013 0.00003 -0.00010 2.10131 A4 1.90666 0.00001 0.00002 -0.00003 -0.00001 1.90666 A5 2.27501 -0.00000 0.00010 -0.00000 0.00010 2.27511 A6 1.96246 0.00002 0.00003 -0.00000 0.00002 1.96249 A7 1.79299 -0.00001 0.00001 0.00001 0.00002 1.79301 A8 1.79297 0.00006 -0.00004 0.00005 0.00000 1.79297 A9 1.87070 -0.00000 0.00005 -0.00001 0.00004 1.87075 A10 1.90428 -0.00002 0.00006 -0.00007 -0.00001 1.90427 A11 1.93053 0.00000 0.00001 -0.00010 -0.00010 1.93044 A12 1.91919 0.00002 -0.00007 0.00011 0.00005 1.91924 A13 1.91022 0.00001 -0.00003 0.00008 0.00005 1.91027 A14 1.92808 -0.00001 -0.00002 -0.00002 -0.00004 1.92805 A15 1.94574 -0.00002 0.00004 -0.00005 -0.00002 1.94572 A16 1.97970 0.00001 0.00002 0.00006 0.00008 1.97978 A17 1.85152 0.00001 -0.00004 0.00007 0.00004 1.85156 A18 1.91834 0.00001 0.00002 -0.00002 0.00000 1.91834 A19 1.89471 0.00000 -0.00007 0.00002 -0.00006 1.89465 A20 1.86928 -0.00002 0.00003 -0.00007 -0.00005 1.86923 A21 1.95450 0.00000 0.00002 -0.00006 -0.00004 1.95446 A22 1.88923 -0.00001 -0.00008 -0.00002 -0.00010 1.88913 A23 1.87311 -0.00000 0.00007 0.00001 0.00008 1.87319 A24 1.89739 0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00004 0.00000 0.00005 1.94233 A26 1.90618 0.00001 -0.00005 0.00006 0.00001 1.90620 A27 2.14577 -0.00004 0.00006 -0.00006 0.00000 2.14577 A28 2.10988 0.00002 -0.00002 0.00000 -0.00001 2.10987 A29 2.02753 0.00002 -0.00004 0.00005 0.00001 2.02754 A30 1.92898 -0.00002 0.00010 -0.00007 0.00003 1.92901 A31 1.93231 0.00001 0.00001 -0.00001 0.00000 1.93231 A32 1.91776 0.00001 0.00001 0.00002 0.00003 1.91779 A33 1.89901 0.00001 -0.00006 0.00002 -0.00003 1.89897 A34 1.89547 0.00000 -0.00007 0.00004 -0.00003 1.89544 A35 1.88943 -0.00001 -0.00001 0.00001 -0.00000 1.88942 A36 1.97868 -0.00001 -0.00003 0.00002 -0.00001 1.97867 A37 2.10626 0.00003 -0.00020 0.00007 -0.00014 2.10613 A38 2.19760 -0.00002 0.00024 -0.00009 0.00015 2.19774 A39 2.08124 0.00001 -0.00003 0.00004 0.00000 2.08124 A40 2.04049 0.00001 -0.00002 0.00002 -0.00001 2.04048 A41 2.16146 -0.00002 0.00006 -0.00005 0.00000 2.16146 A42 2.13349 -0.00001 0.00001 -0.00002 -0.00002 2.13347 A43 2.05975 -0.00001 0.00009 -0.00006 0.00002 2.05977 A44 2.08993 0.00002 -0.00009 0.00009 -0.00001 2.08992 A45 1.99852 -0.00000 -0.00008 0.00002 -0.00005 1.99847 A46 2.07740 0.00000 -0.00001 -0.00001 -0.00002 2.07738 A47 2.20726 -0.00000 0.00009 -0.00002 0.00007 2.20733 A48 2.04639 -0.00001 -0.00001 -0.00001 -0.00002 2.04636 A49 2.11146 -0.00000 -0.00007 0.00001 -0.00006 2.11141 A50 2.12534 0.00001 0.00008 -0.00000 0.00008 2.12541 A51 2.06724 -0.00000 0.00001 -0.00001 -0.00000 2.06724 A52 2.12068 -0.00000 -0.00003 0.00002 -0.00002 2.12066 A53 2.09526 0.00000 0.00003 -0.00000 0.00002 2.09528 A54 1.92919 -0.00003 0.00000 0.00000 0.00000 1.92920 A55 2.14342 0.00003 -0.00003 0.00004 0.00001 2.14344 A56 2.21055 0.00000 0.00003 -0.00004 -0.00002 2.21054 A57 1.92717 -0.00003 0.00011 -0.00006 0.00005 1.92722 A58 2.10384 0.00003 -0.00019 0.00009 -0.00010 2.10374 A59 2.25217 -0.00000 0.00008 -0.00003 0.00004 2.25222 A60 2.06876 -0.00002 0.00004 -0.00003 0.00001 2.06877 A61 2.08417 -0.00001 -0.00003 -0.00001 -0.00004 2.08413 A62 2.13026 0.00002 -0.00002 0.00004 0.00003 2.13029 A63 2.12474 -0.00002 0.00008 -0.00004 0.00005 2.12478 A64 2.08908 0.00002 0.00000 0.00001 0.00002 2.08909 A65 2.06937 0.00000 -0.00009 0.00002 -0.00006 2.06931 A66 2.00293 -0.00003 0.00000 -0.00002 -0.00002 2.00291 A67 2.12315 0.00002 0.00004 0.00001 0.00005 2.12320 A68 2.15710 0.00001 -0.00004 0.00001 -0.00003 2.15707 A69 2.11124 0.00000 0.00002 -0.00000 0.00002 2.11126 A70 2.10102 -0.00001 0.00012 -0.00003 0.00008 2.10110 A71 2.07092 0.00001 -0.00014 0.00004 -0.00010 2.07081 A72 2.11168 -0.00001 0.00009 -0.00005 0.00005 2.11173 A73 2.07517 0.00001 -0.00000 0.00001 0.00001 2.07518 A74 2.09633 0.00001 -0.00009 0.00004 -0.00005 2.09628 A75 2.09258 0.00002 0.00002 0.00001 0.00003 2.09261 A76 2.09771 -0.00001 -0.00005 0.00001 -0.00004 2.09767 A77 2.09290 -0.00001 0.00003 -0.00002 0.00001 2.09291 A78 2.09212 0.00002 -0.00004 0.00004 0.00001 2.09213 A79 2.09870 -0.00001 0.00001 -0.00003 -0.00002 2.09867 A80 2.09236 -0.00001 0.00003 -0.00001 0.00002 2.09238 A81 2.08937 -0.00002 -0.00002 -0.00002 -0.00004 2.08933 A82 2.09629 0.00002 0.00001 0.00002 0.00003 2.09631 A83 2.09753 0.00001 0.00001 0.00001 0.00001 2.09754 A84 3.14153 -0.00000 0.00001 -0.00002 -0.00000 3.14153 A85 3.14128 -0.00000 0.00030 -0.00037 -0.00007 3.14121 D1 0.00671 0.00000 -0.00010 0.00022 0.00012 0.00683 D2 3.11194 -0.00000 0.00000 0.00004 0.00004 3.11198 D3 -0.00343 -0.00000 0.00019 -0.00016 0.00003 -0.00340 D4 3.13565 0.00000 0.00076 -0.00009 0.00067 3.13632 D5 -2.80080 0.00001 0.00063 0.00018 0.00080 -2.79999 D6 -0.72329 0.00002 0.00061 0.00027 0.00088 -0.72241 D7 1.40107 -0.00000 0.00062 0.00014 0.00077 1.40184 D8 3.12492 -0.00001 -0.00023 -0.00034 -0.00057 3.12435 D9 -0.00260 0.00000 -0.00010 0.00016 0.00006 -0.00253 D10 -0.98640 0.00000 -0.00065 0.00015 -0.00050 -0.98690 D11 1.10497 0.00001 -0.00069 0.00010 -0.00060 1.10437 D12 -3.12285 0.00001 -0.00076 0.00017 -0.00059 -3.12344 D13 2.13776 -0.00001 -0.00081 -0.00048 -0.00129 2.13646 D14 -2.05406 -0.00001 -0.00086 -0.00053 -0.00138 -2.05545 D15 0.00131 -0.00001 -0.00092 -0.00046 -0.00138 -0.00007 D16 -0.00214 0.00000 -0.00006 0.00007 0.00001 -0.00213 D17 -3.13834 0.00000 0.00005 -0.00001 0.00004 -3.13830 D18 -3.12780 0.00002 0.00009 0.00065 0.00073 -3.12707 D19 0.01919 0.00002 0.00020 0.00056 0.00076 0.01995 D20 -0.00800 -0.00000 -0.00002 -0.00021 -0.00023 -0.00824 D21 -3.11099 -0.00000 -0.00011 -0.00002 -0.00014 -3.11112 D22 0.00538 -0.00000 0.00017 0.00009 0.00026 0.00564 D23 -3.13436 -0.00000 -0.00023 0.00005 -0.00018 -3.13454 D24 0.00662 -0.00000 0.00023 -0.00035 -0.00012 0.00650 D25 -3.13926 -0.00000 -0.00005 0.00001 -0.00004 -3.13931 D26 0.00575 -0.00000 0.00019 -0.00027 -0.00008 0.00567 D27 -3.14150 -0.00000 0.00007 -0.00018 -0.00011 3.14158 D28 -0.00789 0.00000 -0.00027 0.00040 0.00013 -0.00776 D29 3.13809 0.00000 0.00002 0.00003 0.00005 3.13814 D30 -0.92867 -0.00001 -0.00020 0.00014 -0.00006 -0.92874 D31 1.24795 -0.00000 -0.00013 0.00012 -0.00001 1.24794 D32 -2.98814 -0.00001 -0.00012 0.00011 -0.00001 -2.98815 D33 -2.99654 0.00000 -0.00027 0.00016 -0.00011 -2.99664 D34 -0.81991 0.00001 -0.00020 0.00014 -0.00005 -0.81997 D35 1.22718 0.00000 -0.00018 0.00013 -0.00005 1.22714 D36 1.16567 -0.00000 -0.00018 0.00006 -0.00012 1.16555 D37 -2.94089 0.00001 -0.00011 0.00004 -0.00007 -2.94097 D38 -0.89380 -0.00000 -0.00009 0.00003 -0.00007 -0.89386 D39 1.14713 -0.00000 -0.00055 0.00016 -0.00040 1.14673 D40 -0.93945 0.00000 -0.00046 0.00022 -0.00025 -0.93970 D41 -3.03952 -0.00001 -0.00043 0.00014 -0.00029 -3.03981 D42 -3.08899 -0.00001 -0.00049 0.00017 -0.00032 -3.08931 D43 1.10761 -0.00000 -0.00040 0.00023 -0.00017 1.10744 D44 -0.99245 -0.00001 -0.00037 0.00015 -0.00022 -0.99267 D45 -0.97872 0.00001 -0.00059 0.00034 -0.00025 -0.97897 D46 -3.06530 0.00001 -0.00050 0.00040 -0.00010 -3.06540 D47 1.11782 0.00000 -0.00046 0.00032 -0.00014 1.11768 D48 -3.10281 0.00001 -0.00059 0.00028 -0.00031 -3.10312 D49 0.04332 0.00001 -0.00057 0.00021 -0.00036 0.04296 D50 1.12309 0.00001 -0.00065 0.00031 -0.00034 1.12275 D51 -2.01397 0.00000 -0.00062 0.00023 -0.00039 -2.01436 D52 -0.99252 -0.00001 -0.00053 0.00012 -0.00041 -0.99293 D53 2.15361 -0.00002 -0.00051 0.00005 -0.00046 2.15315 D54 1.12801 0.00000 -0.00017 0.00021 0.00004 1.12804 D55 -0.97742 0.00000 -0.00018 0.00023 0.00006 -0.97737 D56 -3.06360 0.00000 -0.00018 0.00022 0.00004 -3.06356 D57 -1.08257 -0.00001 -0.00024 0.00018 -0.00006 -1.08263 D58 3.09518 -0.00000 -0.00024 0.00021 -0.00004 3.09514 D59 1.00900 -0.00001 -0.00025 0.00019 -0.00005 1.00895 D60 -3.12187 0.00001 -0.00024 0.00027 0.00003 -3.12183 D61 1.05589 0.00001 -0.00024 0.00030 0.00005 1.05594 D62 -1.03029 0.00001 -0.00025 0.00028 0.00004 -1.03025 D63 1.96176 0.00001 0.00057 -0.00011 0.00046 1.96222 D64 -1.22105 0.00001 0.00067 -0.00031 0.00036 -1.22069 D65 -2.13009 -0.00000 0.00064 -0.00015 0.00050 -2.12959 D66 0.97029 -0.00000 0.00075 -0.00035 0.00040 0.97069 D67 -0.07495 -0.00001 0.00058 -0.00018 0.00040 -0.07455 D68 3.02543 -0.00001 0.00068 -0.00038 0.00030 3.02573 D69 -0.00167 0.00000 -0.00000 -0.00002 -0.00003 -0.00170 D70 3.14106 -0.00000 -0.00000 -0.00002 -0.00002 3.14104 D71 3.13558 0.00000 -0.00003 0.00005 0.00002 3.13561 D72 -0.00487 0.00000 -0.00002 0.00005 0.00003 -0.00484 D73 -3.14142 0.00000 0.00000 0.00003 0.00004 -3.14139 D74 0.00756 0.00000 -0.00004 0.00006 0.00003 0.00759 D75 0.00441 -0.00000 0.00002 -0.00003 -0.00001 0.00440 D76 -3.12979 -0.00000 -0.00001 -0.00000 -0.00002 -3.12981 D77 -3.13857 -0.00000 0.00002 -0.00003 -0.00002 -3.13858 D78 0.00317 -0.00000 0.00004 -0.00004 -0.00001 0.00316 D79 0.00191 -0.00000 0.00001 -0.00003 -0.00002 0.00189 D80 -3.13954 -0.00000 0.00004 -0.00004 -0.00001 -3.13955 D81 -0.00113 0.00000 -0.00001 0.00000 -0.00001 -0.00113 D82 -3.14131 0.00000 0.00001 -0.00000 0.00001 -3.14130 D83 3.13295 0.00000 0.00003 -0.00003 -0.00000 3.13295 D84 -0.00723 -0.00000 0.00004 -0.00003 0.00001 -0.00722 D85 -0.00018 0.00000 -0.00024 0.00008 -0.00016 -0.00035 D86 -3.13899 -0.00000 -0.00088 -0.00000 -0.00088 -3.13986 D87 3.13939 0.00000 0.00019 0.00012 0.00031 3.13970 D88 0.00059 0.00000 -0.00044 0.00004 -0.00040 0.00018 D89 -3.08185 -0.00001 -0.00684 -0.00005 -0.00689 -3.08874 D90 0.06020 -0.00001 -0.00683 -0.00007 -0.00690 0.05330 D91 0.06184 -0.00001 -0.00729 -0.00009 -0.00738 0.05446 D92 -3.07930 -0.00001 -0.00728 -0.00011 -0.00740 -3.08669 D93 -3.14135 0.00000 0.00001 -0.00000 0.00000 -3.14135 D94 0.00175 -0.00000 0.00000 -0.00000 -0.00000 0.00175 D95 0.00010 0.00000 -0.00002 0.00001 -0.00001 0.00008 D96 -3.13999 -0.00000 -0.00002 0.00001 -0.00001 -3.14000 D97 3.14100 -0.00000 -0.00001 0.00002 0.00001 3.14101 D98 -0.00212 0.00000 -0.00000 0.00002 0.00001 -0.00211 D99 -0.00198 -0.00000 -0.00002 0.00002 0.00000 -0.00198 D100 3.13809 0.00000 -0.00002 0.00002 0.00000 3.13809 D101 -3.13867 -0.00000 -0.00038 -0.00001 -0.00039 -3.13906 D102 0.00730 -0.00000 -0.00090 -0.00001 -0.00091 0.00639 D103 0.00247 -0.00000 -0.00039 0.00001 -0.00038 0.00209 D104 -3.13475 -0.00000 -0.00091 0.00001 -0.00090 -3.13565 D105 3.13930 0.00000 0.00030 0.00001 0.00030 3.13960 D106 -0.00058 -0.00000 0.00022 0.00000 0.00022 -0.00036 D107 -0.00185 0.00000 0.00031 -0.00001 0.00029 -0.00156 D108 3.14145 0.00000 0.00023 -0.00002 0.00021 -3.14152 D109 -0.00146 0.00000 0.00022 -0.00000 0.00022 -0.00124 D110 -3.14085 -0.00000 -0.00004 -0.00001 -0.00005 -3.14090 D111 3.13584 0.00000 0.00073 -0.00000 0.00072 3.13656 D112 -0.00355 0.00000 0.00047 -0.00001 0.00046 -0.00309 D113 0.00022 -0.00000 -0.00005 0.00001 -0.00004 0.00018 D114 -3.14049 -0.00000 -0.00012 0.00000 -0.00012 -3.14061 D115 3.14008 0.00000 0.00003 0.00001 0.00005 3.14013 D116 -0.00063 0.00000 -0.00005 0.00001 -0.00004 -0.00067 D117 -0.00022 0.00000 0.00005 -0.00000 0.00005 -0.00018 D118 -3.14119 -0.00000 -0.00008 0.00001 -0.00008 -3.14127 D119 3.13918 0.00000 0.00030 0.00001 0.00031 3.13949 D120 -0.00179 0.00000 0.00017 0.00002 0.00019 -0.00161 D121 0.00083 -0.00000 -0.00013 -0.00000 -0.00013 0.00070 D122 -3.14138 0.00000 -0.00000 -0.00001 -0.00001 -3.14139 D123 3.14155 -0.00000 -0.00006 0.00001 -0.00005 3.14150 D124 -0.00067 0.00000 0.00007 -0.00000 0.00007 -0.00059 Item Value Threshold Converged? Maximum Force 0.000083 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.025324 0.000006 NO RMS Displacement 0.003853 0.000004 NO Predicted change in Energy=-1.639381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764820 -1.779514 2.572698 2 9 0 -3.578558 -1.140309 1.742628 3 9 0 -7.049007 -1.129453 -1.422459 4 8 0 -0.882375 0.273779 -1.279314 5 7 0 -2.122693 2.064883 0.711342 6 7 0 1.551369 -1.020488 0.240679 7 7 0 -1.799219 2.770275 -0.408864 8 7 0 -3.445221 3.821021 0.733630 9 7 0 8.667187 0.999047 -1.657315 10 6 0 -1.573856 -0.217644 -0.145659 11 6 0 -0.893451 -1.575433 0.260998 12 6 0 -1.444093 0.809926 1.014856 13 6 0 -3.058504 -0.467433 -0.481480 14 6 0 -0.818649 -2.547806 -0.930654 15 6 0 0.479837 -1.401188 0.870740 16 6 0 -3.987838 -0.911729 0.464372 17 6 0 -3.547249 -0.260061 -1.777613 18 6 0 2.666163 -0.992282 1.062482 19 6 0 -5.327196 -1.141788 0.183048 20 6 0 -4.883938 -0.476785 -2.112368 21 6 0 -3.104016 2.708016 1.373027 22 6 0 2.426666 -1.373229 2.361661 23 6 0 -5.751701 -0.914247 -1.120336 24 6 0 3.961051 -0.571497 0.497204 25 6 0 -2.623527 3.808396 -0.348953 26 6 0 5.141666 -0.581623 1.263192 27 6 0 4.031667 -0.145969 -0.841768 28 6 0 6.351502 -0.179297 0.715590 29 6 0 5.236658 0.258320 -1.400947 30 6 0 6.408096 0.245000 -0.624443 31 6 0 7.653769 0.660603 -1.194061 32 1 0 -1.532927 -2.016249 1.029997 33 1 0 -0.385769 1.024096 1.176359 34 1 0 -1.876043 0.422268 1.936319 35 1 0 -0.170311 -2.147229 -1.710988 36 1 0 -1.811965 -2.719840 -1.352002 37 1 0 -0.415133 -3.509023 -0.601401 38 1 0 -1.073327 1.230935 -1.347424 39 1 0 -2.850477 0.073455 -2.536750 40 1 0 -6.007577 -1.484358 0.952861 41 1 0 -5.249369 -0.312743 -3.119453 42 1 0 -3.525935 2.339763 2.297295 43 1 0 3.116233 -1.435627 3.190315 44 1 0 -2.624241 4.576900 -1.109464 45 1 0 5.122138 -0.909281 2.296622 46 1 0 3.126329 -0.135948 -1.436259 47 1 0 7.253593 -0.192760 1.317112 48 1 0 5.277018 0.584965 -2.434275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467945 0.000000 3 F 8.799986 4.697010 0.000000 4 O 4.665540 4.289660 6.325891 0.000000 5 N 5.155751 3.668290 6.247035 2.951127 0.000000 6 N 2.575479 5.346622 8.760386 3.147796 4.820764 7 N 6.013701 4.804959 6.617818 2.798353 1.362745 8 N 7.243799 5.064647 6.491778 4.816955 2.198545 9 N 9.384073 12.887775 15.861413 9.584521 11.098111 10 C 3.911306 2.904440 5.695515 1.415915 2.499120 11 C 2.852274 3.097477 6.397171 2.406713 3.868558 12 C 3.743177 2.981444 6.412234 2.422023 1.458607 13 C 5.066297 2.381150 4.153050 2.433407 2.951472 14 C 3.920603 4.092015 6.408663 2.843759 5.066910 15 C 1.766637 4.159185 7.875029 3.046944 4.337305 16 C 5.271229 1.361506 3.602539 3.753635 3.521361 17 C 6.310934 3.628762 3.625504 2.763122 3.691831 18 C 2.552565 6.283395 10.028871 4.436106 5.692336 19 C 6.574936 2.343080 2.354238 4.888636 4.564063 20 C 7.453551 4.123745 2.364206 4.155699 4.696582 21 C 6.045248 3.895048 6.172832 4.230379 1.347012 22 C 1.723756 6.041537 10.206241 5.188360 5.936398 23 C 7.540043 3.601419 1.349293 5.014680 5.039838 24 C 3.997859 7.662920 11.190076 5.227742 6.633875 25 C 7.158330 5.456783 6.717115 4.048543 2.101166 26 C 4.722979 8.751246 12.495013 6.594325 7.751093 27 C 4.999934 8.098354 11.139379 4.951307 6.721321 28 C 6.100865 10.029180 13.603223 7.517572 8.766318 29 C 6.319807 9.462889 12.363815 6.120261 7.866732 30 C 6.794625 10.356417 13.550629 7.319880 8.824434 31 C 8.221938 11.748728 14.813105 8.545329 10.058915 32 H 2.777700 2.336605 6.101482 3.316680 4.135820 33 H 3.336742 3.898616 7.469294 2.615324 2.077590 34 H 3.496710 2.318991 6.359935 3.368934 2.063877 35 H 4.399960 4.955552 6.959567 2.560206 5.236540 36 H 4.788247 3.897757 5.473655 3.135471 5.219915 37 H 3.802420 4.594838 7.095405 3.871365 5.975573 38 H 5.273419 4.631134 6.425404 0.978391 2.456655 39 H 6.527659 4.507372 4.507359 2.344078 3.878860 40 H 6.969674 2.577253 2.617762 5.860149 5.267615 41 H 8.409666 5.207332 2.604899 4.775014 5.486729 42 H 5.954399 3.524389 6.187411 4.903961 2.135392 43 H 2.455371 6.855891 11.167073 6.236066 6.770910 44 H 8.089997 6.460002 7.227653 4.645406 3.142788 45 H 4.451937 8.721376 12.728582 7.088097 7.990390 46 H 4.934549 7.487962 10.223732 4.032643 6.083426 47 H 6.796945 10.881839 14.592704 8.552956 9.663262 48 H 7.142862 9.942049 12.485748 6.274464 8.175622 6 7 8 9 10 6 N 0.000000 7 N 5.100808 0.000000 8 N 6.974893 2.262451 0.000000 9 N 7.636476 10.688384 12.664541 0.000000 10 C 3.249746 3.007944 4.537177 10.423263 0.000000 11 C 2.507094 4.489356 5.988041 10.085320 1.572232 12 C 3.594797 2.448686 3.626334 10.460127 1.555485 13 C 4.698756 3.474741 4.474023 11.875394 1.542514 14 C 3.053147 5.432842 7.087361 10.153290 2.572200 15 C 1.300035 4.922661 6.534245 8.898590 2.579050 16 C 5.544789 4.371470 4.771359 12.973138 2.584803 17 C 5.536033 3.756597 4.792910 12.279751 2.561123 18 C 1.385251 6.021738 7.786208 6.882949 4.476319 19 C 6.879876 5.301058 5.336145 14.276304 3.879388 20 C 6.873545 4.791745 5.351705 13.638847 3.858982 21 C 6.070960 2.209413 1.328169 12.274558 3.634182 22 C 2.321451 6.534718 8.006858 7.792559 4.860679 23 C 7.429568 5.450139 5.583889 14.555184 4.346222 24 C 2.464542 6.720797 8.614115 5.408907 5.583340 25 C 6.410581 1.326939 1.359164 11.708308 4.165589 26 C 3.758772 7.887134 9.664282 4.843261 6.871359 27 C 2.844003 6.533844 8.609457 4.843989 5.649034 28 C 4.896368 8.740631 10.581997 3.518746 7.972109 29 C 4.232215 7.536426 9.624151 3.518939 6.941570 30 C 5.092906 8.589733 10.569775 2.595941 8.009671 31 C 6.490287 9.717316 11.700078 1.164545 9.328426 32 H 3.335783 5.005202 6.149669 10.970688 2.149145 33 H 2.967882 2.749530 4.168819 9.486114 2.168224 34 H 4.087040 3.319477 3.931960 11.153770 2.198963 35 H 2.835971 5.341415 7.233339 9.381008 2.853680 36 H 4.091021 5.570551 7.056930 11.123668 2.788001 37 H 3.281621 6.432911 8.043214 10.194420 3.519022 38 H 3.805260 1.943549 4.082305 9.748201 1.947601 39 H 5.318560 3.592475 5.009327 11.588215 2.726136 40 H 7.606579 6.137302 5.895827 15.110560 4.740168 41 H 7.618493 5.362446 5.932049 14.054508 4.728836 42 H 6.426506 3.238856 2.155387 12.888317 4.039674 43 H 3.364742 7.403065 8.759014 7.761460 5.882953 44 H 7.112620 2.106038 2.154613 11.857383 5.001987 45 H 4.121851 8.292405 9.910517 5.642934 7.160966 46 H 2.464757 5.810568 7.971907 5.660229 4.874839 47 H 5.861672 9.680495 11.441832 3.502267 8.947859 48 H 4.859354 7.677956 9.827774 3.502624 7.267491 11 12 13 14 15 11 C 0.000000 12 C 2.561532 0.000000 13 C 2.542910 2.544993 0.000000 14 C 1.539851 3.930720 3.089767 0.000000 15 C 1.512635 2.934502 3.901314 2.499164 0.000000 16 C 3.171293 3.120540 1.398463 3.829701 4.512741 17 C 3.595662 3.655957 1.400655 3.660106 4.953117 18 C 3.695036 4.488254 5.952402 4.305364 2.232485 19 C 4.455583 4.424882 2.458316 4.852238 5.853361 20 C 4.771151 4.823659 2.447875 4.712977 6.206733 21 C 4.946831 2.546836 3.677600 6.176853 5.475568 22 C 3.934062 4.643579 6.244277 4.769805 2.452299 23 C 5.093903 5.107574 2.803764 5.199952 6.559997 24 C 4.962849 5.602846 7.088216 5.365642 3.598162 25 C 5.687778 3.498837 4.299940 6.633044 6.185329 26 C 6.197958 6.735748 8.384492 6.648624 4.749564 27 C 5.245593 5.860438 7.106593 5.413158 4.138086 28 C 7.392238 7.863805 9.490216 7.728584 5.999462 29 C 6.610820 7.125504 8.377461 6.690460 5.526471 30 C 7.576976 8.041350 9.494446 7.753668 6.331648 31 C 8.953883 9.363371 10.795046 9.063396 7.744656 32 H 1.092981 2.827612 2.647787 2.153346 2.110659 33 H 2.802352 1.091788 3.480890 4.169577 2.593198 34 H 2.786215 1.089015 2.834701 4.261333 3.163956 35 H 2.176835 4.218709 3.560205 1.090745 2.764885 36 H 2.180621 4.265747 2.717537 1.092615 3.454242 37 H 2.170551 4.724867 4.031508 1.093238 2.722341 38 H 3.239611 2.427979 2.752316 3.810176 3.776326 39 H 3.791594 3.890272 2.135409 3.684954 4.987640 40 H 5.161517 5.108127 3.433439 5.621702 6.488467 41 H 5.656489 5.730011 3.432597 5.423802 7.066127 42 H 5.138603 2.884288 3.977490 6.452704 5.663566 43 H 4.967696 5.529168 7.248920 5.805396 3.511723 44 H 6.536437 4.482809 5.101788 7.352114 7.020972 45 H 6.385517 6.907532 8.650779 6.956509 4.881196 46 H 4.594717 5.271755 6.266868 4.651402 3.731889 47 H 8.330755 8.760507 10.471376 8.704010 6.895166 48 H 7.071528 7.557808 8.625652 7.016572 6.154745 16 17 18 19 20 16 C 0.000000 17 C 2.375981 0.000000 18 C 6.681314 6.870864 0.000000 19 C 1.387785 2.791029 8.042980 0.000000 20 C 2.762563 1.394908 8.206670 2.430564 0.000000 21 C 3.835277 4.351145 6.861749 4.602126 5.045696 22 C 6.705114 7.352577 1.374898 8.057436 8.617742 23 C 2.371185 2.391564 8.696621 1.389529 1.388709 24 C 7.956236 7.851520 1.474224 9.311040 9.222401 25 C 4.980204 4.409839 7.281447 5.665437 5.155761 26 C 9.170329 9.211251 2.517348 10.539334 10.579137 27 C 8.161180 7.637329 2.491388 9.467323 9.011763 28 C 10.368294 10.208225 3.789855 11.730386 11.589692 29 C 9.483658 8.807248 3.773584 10.773317 10.172166 30 C 10.516605 10.034629 4.287032 11.844504 11.412490 31 C 11.863796 11.253931 5.718412 13.177651 12.622640 32 H 2.750724 3.876127 4.322259 3.984781 4.844964 33 H 4.150813 4.513309 3.659649 5.485928 5.770779 34 H 2.899285 4.129381 4.836959 4.175007 5.123240 35 H 4.564226 3.869050 4.131782 5.584957 5.016948 36 H 3.361979 3.040208 5.372879 4.147707 3.878978 37 H 4.543790 4.663623 4.312410 5.508858 5.607825 38 H 4.045738 2.920347 4.973341 5.105640 4.245257 39 H 3.357218 1.083058 6.672600 3.874049 2.148913 40 H 2.155428 3.873964 8.688378 1.082998 3.416635 41 H 3.846303 2.168069 8.978084 3.405861 1.083822 42 H 3.761006 4.833675 7.139283 4.453737 5.405760 43 H 7.627127 8.394299 2.219637 8.967802 9.645753 44 H 5.870384 4.969362 7.982575 6.456001 5.625991 45 H 9.292407 9.600997 2.749874 10.663481 10.942934 46 H 7.404432 6.683455 2.681188 8.665792 8.045972 47 H 11.296631 11.235659 4.663538 12.667399 12.615929 48 H 9.822414 8.888924 4.640214 11.058093 10.221349 21 22 23 24 25 21 C 0.000000 22 C 6.944234 0.000000 23 C 5.133019 8.900598 0.000000 24 C 7.838204 2.544271 9.852486 0.000000 25 C 2.099267 7.726650 5.716981 7.953371 0.000000 26 C 8.878347 3.033892 11.156043 1.407371 9.064739 27 C 7.998031 3.787367 9.817440 1.406736 7.757027 28 C 9.908361 4.420335 12.263698 2.432235 9.878567 29 C 9.124844 4.971441 11.054307 2.432847 8.688627 30 C 10.026794 5.233284 12.224992 2.812967 9.713078 31 C 11.247745 6.640952 13.497860 4.244362 10.781726 32 H 4.990458 4.226722 4.861727 5.705697 6.084193 33 H 3.203612 3.880966 6.150220 4.679959 3.884130 34 H 2.655157 4.681669 5.113721 6.093463 4.152959 35 H 6.456869 4.891813 5.746392 4.942388 6.583530 36 H 6.209412 5.794018 4.339971 6.431382 6.654518 37 H 7.055496 4.627869 5.956602 5.383956 7.647572 38 H 3.702204 5.726161 5.151754 5.656534 3.169127 39 H 4.721392 7.344083 3.376224 7.484501 4.334483 40 H 5.116952 8.551814 2.165328 10.020703 6.415587 41 H 5.823220 9.491509 2.147234 9.898435 5.617339 42 H 1.080694 7.015975 5.217549 8.232298 3.158141 43 H 7.691801 1.079844 9.873895 2.951828 8.542309 44 H 3.144149 8.541920 6.319321 8.511959 1.081192 45 H 9.033685 2.735882 11.398070 2.167977 9.447268 46 H 7.402527 4.055193 8.917677 2.150522 7.056977 47 H 10.756285 5.077776 13.251391 3.414165 10.786219 48 H 9.446937 5.912701 11.207441 3.415076 8.783945 26 27 28 29 30 26 C 0.000000 27 C 2.419246 0.000000 28 C 1.387601 2.794300 0.000000 29 C 2.795025 1.388573 2.431895 0.000000 30 C 2.418742 2.418161 1.406740 1.405490 0.000000 31 C 3.727181 3.727505 2.459288 2.459077 1.431396 32 H 6.831013 6.161668 8.101695 7.543901 8.420823 33 H 5.756597 4.995561 6.859394 6.232224 7.071526 34 H 7.121035 6.552991 8.339338 7.858419 8.672709 35 H 6.286014 4.734681 7.231534 5.926053 7.083698 36 H 7.730732 6.405715 8.796107 7.652119 8.768639 37 H 6.551672 5.580496 7.655644 6.839217 7.787790 38 H 6.980460 5.311545 7.834083 6.384728 7.580663 39 H 8.873728 7.091193 9.763095 8.168597 9.455555 40 H 11.190034 10.285835 12.430057 11.619387 12.634377 41 H 11.280669 9.557891 12.219066 10.641247 11.934515 42 H 9.204954 8.552773 10.315582 9.736141 10.564542 43 H 2.923270 4.331158 4.262581 5.333419 5.311614 44 H 9.620248 8.165676 10.320669 8.973786 10.029143 45 H 1.084305 3.408997 2.131636 3.879230 3.393916 46 H 3.398124 1.083124 3.877380 2.147134 3.402082 47 H 2.148105 3.878629 1.084333 3.414579 2.162437 48 H 3.879499 2.149708 3.414712 1.084478 2.161112 31 32 33 34 35 31 C 0.000000 32 H 9.823816 0.000000 33 H 8.389589 3.252859 0.000000 34 H 10.033614 2.624026 1.777822 0.000000 35 H 8.328707 3.063801 4.294239 4.776471 0.000000 36 H 10.052486 2.499364 4.737478 4.548627 1.775326 37 H 9.101879 2.477760 4.869338 4.901972 1.773585 38 H 8.747057 4.050626 2.623927 3.475811 3.515623 39 H 10.605977 4.338720 4.556937 4.591246 3.577235 40 H 13.994374 4.506811 6.160114 4.655318 6.450516 41 H 13.082259 5.825101 6.625386 6.122124 5.580855 42 H 11.831945 4.955095 3.584427 2.555237 6.889095 43 H 6.648772 5.159340 4.729722 5.472394 5.943948 44 H 10.999183 7.016971 4.781021 5.205532 7.183140 45 H 4.588960 6.864373 5.943903 7.132838 6.753034 46 H 4.603354 5.597019 4.528389 6.058846 3.871506 47 H 2.682231 8.978334 7.736951 9.171256 8.252496 48 H 2.681939 8.071112 6.730281 8.384203 6.136891 36 37 38 39 40 36 H 0.000000 37 H 1.771257 0.000000 38 H 4.019233 4.843240 0.000000 39 H 3.206967 4.744536 2.431568 0.000000 40 H 4.943882 6.147392 6.083663 4.956959 0.000000 41 H 4.553432 6.318752 4.791906 2.498674 4.304800 42 H 6.469517 7.231032 4.530868 5.381486 4.752888 43 H 6.824147 5.580916 6.727112 8.407035 9.394279 44 H 7.345818 8.397644 3.695597 4.729624 7.241477 45 H 8.041913 6.768941 7.499558 9.374959 11.225283 46 H 5.574078 4.961509 4.417394 6.080883 9.536998 47 H 9.782364 8.572494 8.858005 10.817364 13.328898 48 H 7.895996 7.247120 6.474983 8.144220 11.962311 41 42 43 44 45 41 H 0.000000 42 H 6.272732 0.000000 43 H 10.538374 7.692168 0.000000 44 H 5.902538 4.174188 9.359040 0.000000 45 H 11.715711 9.238261 2.258182 10.084939 0.000000 46 H 8.544982 8.020049 4.805669 7.442230 4.302987 47 H 13.267312 11.116324 4.708647 11.234302 2.452741 48 H 10.586793 10.146875 6.355140 8.951010 4.963682 46 47 48 46 H 0.000000 47 H 4.961713 0.000000 48 H 2.478148 4.310987 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2688928 0.0620804 0.0589336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1239667323 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000071 -0.000258 0.000001 Rot= 1.000000 -0.000131 -0.000015 0.000014 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= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2851 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1635 723. Error on total polarization charges = 0.01102 SCF Done: E(RB3LYP) = -1795.44400868 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 -0.000035077 0.000023154 -0.000096324 2 9 -0.000002564 0.000008418 -0.000010020 3 9 -0.000017912 -0.000002027 0.000002288 4 8 0.000033327 -0.000004293 -0.000022662 5 7 -0.000003282 0.000035776 0.000100653 6 7 0.000039834 0.000015216 0.000035015 7 7 0.000021525 0.000033867 -0.000055744 8 7 0.000077332 -0.000049985 -0.000025746 9 7 -0.000058169 -0.000018761 0.000026568 10 6 -0.000039967 -0.000053642 0.000074967 11 6 -0.000003885 0.000044018 -0.000049058 12 6 0.000004425 -0.000008085 -0.000040438 13 6 -0.000002173 0.000028409 -0.000134662 14 6 0.000005385 -0.000020796 -0.000039355 15 6 -0.000000263 -0.000046355 0.000123173 16 6 -0.000028535 -0.000030112 0.000081785 17 6 0.000021951 0.000010213 0.000030442 18 6 -0.000057630 -0.000008159 -0.000034656 19 6 0.000001796 0.000002528 0.000004240 20 6 -0.000059088 -0.000019205 0.000025514 21 6 -0.000024934 -0.000044335 -0.000014827 22 6 0.000037559 -0.000009127 0.000033424 23 6 0.000057756 0.000019733 -0.000037569 24 6 0.000040223 -0.000003104 -0.000001680 25 6 -0.000056787 0.000022872 0.000028630 26 6 0.000024320 0.000019438 -0.000032620 27 6 -0.000011994 0.000011359 -0.000035072 28 6 -0.000067095 -0.000017737 0.000005722 29 6 0.000010700 -0.000013351 0.000055875 30 6 -0.000003667 0.000003990 -0.000019522 31 6 0.000074201 0.000035014 -0.000037021 32 1 0.000015567 -0.000016143 0.000014956 33 1 0.000004526 0.000004235 -0.000002583 34 1 -0.000018725 -0.000004534 0.000002138 35 1 -0.000006893 0.000008367 0.000017055 36 1 -0.000000870 -0.000000331 -0.000005651 37 1 -0.000003228 -0.000001492 -0.000006741 38 1 0.000002913 0.000027674 -0.000001724 39 1 0.000014378 0.000002305 0.000013781 40 1 -0.000001643 -0.000004840 -0.000001979 41 1 -0.000003110 0.000004094 0.000002422 42 1 -0.000003739 0.000008578 0.000021729 43 1 0.000019405 0.000003135 -0.000010322 44 1 0.000001571 0.000004088 0.000002065 45 1 -0.000011411 -0.000010582 0.000020508 46 1 0.000001174 0.000001261 0.000003948 47 1 0.000013414 0.000001055 0.000003239 48 1 -0.000000640 0.000008199 -0.000014158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134662 RMS 0.000033503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000076143 RMS 0.000016343 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= -2.06D-07 DEPred=-1.64D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.49D-02 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00052 0.00245 0.00323 0.00361 0.00642 Eigenvalues --- 0.00708 0.00957 0.01199 0.01447 0.01487 Eigenvalues --- 0.01627 0.01722 0.01741 0.01909 0.02001 Eigenvalues --- 0.02017 0.02081 0.02087 0.02111 0.02115 Eigenvalues --- 0.02128 0.02130 0.02139 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02241 Eigenvalues --- 0.02383 0.02421 0.02446 0.02893 0.03441 Eigenvalues --- 0.03747 0.04544 0.04856 0.05102 0.05259 Eigenvalues --- 0.05510 0.05614 0.05628 0.05830 0.06213 Eigenvalues --- 0.07043 0.07853 0.08238 0.09381 0.12858 Eigenvalues --- 0.14875 0.15976 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16007 0.16018 Eigenvalues --- 0.16031 0.16092 0.16150 0.16358 0.17177 Eigenvalues --- 0.17696 0.19009 0.19288 0.21915 0.22288 Eigenvalues --- 0.22565 0.23296 0.23537 0.23755 0.24214 Eigenvalues --- 0.24283 0.24712 0.24961 0.25001 0.25020 Eigenvalues --- 0.25169 0.25385 0.25677 0.25710 0.26386 Eigenvalues --- 0.26773 0.27099 0.27604 0.28538 0.30677 Eigenvalues --- 0.30940 0.32742 0.33326 0.33750 0.34428 Eigenvalues --- 0.34521 0.34595 0.34677 0.34880 0.35128 Eigenvalues --- 0.35327 0.35436 0.35449 0.35533 0.35604 Eigenvalues --- 0.35622 0.35646 0.35880 0.35992 0.36097 Eigenvalues --- 0.36871 0.40108 0.40829 0.41139 0.41803 Eigenvalues --- 0.42416 0.42684 0.43472 0.44935 0.45542 Eigenvalues --- 0.46130 0.46411 0.46874 0.47003 0.47057 Eigenvalues --- 0.47652 0.47810 0.48634 0.49909 0.51139 Eigenvalues --- 0.52206 0.53774 0.54668 0.59381 0.61408 Eigenvalues --- 0.64739 0.67467 1.28335 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-2.39558587D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.78318 -0.45963 -0.77263 0.42047 0.02861 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00268733 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000551 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 3.33846 -0.00008 -0.00002 -0.00013 -0.00015 3.33831 R2 3.25743 0.00004 -0.00002 0.00005 0.00002 3.25745 R3 2.57287 -0.00001 -0.00001 -0.00002 -0.00003 2.57284 R4 2.54980 0.00002 0.00006 0.00000 0.00007 2.54986 R5 2.67569 0.00005 0.00004 0.00005 0.00009 2.67579 R6 1.84889 0.00003 0.00000 0.00001 0.00002 1.84891 R7 2.57522 0.00007 0.00006 0.00005 0.00011 2.57533 R8 2.75637 0.00000 0.00000 0.00000 0.00001 2.75637 R9 2.54548 -0.00003 -0.00005 -0.00001 -0.00006 2.54542 R10 2.45671 0.00001 -0.00002 0.00003 0.00001 2.45672 R11 2.61775 -0.00005 0.00001 -0.00005 -0.00004 2.61771 R12 2.50755 0.00000 -0.00000 0.00001 0.00001 2.50756 R13 2.50987 -0.00002 0.00003 -0.00002 0.00001 2.50988 R14 2.56845 -0.00005 -0.00001 -0.00004 -0.00005 2.56840 R15 2.20067 -0.00007 -0.00002 -0.00001 -0.00003 2.20065 R16 2.97109 0.00000 -0.00003 -0.00003 -0.00006 2.97102 R17 2.93944 -0.00001 -0.00000 -0.00000 -0.00001 2.93944 R18 2.91493 0.00002 -0.00006 0.00005 -0.00001 2.91492 R19 2.90990 0.00003 0.00001 0.00002 0.00003 2.90993 R20 2.85847 0.00003 0.00002 0.00003 0.00005 2.85852 R21 2.06544 0.00001 0.00001 0.00001 0.00003 2.06546 R22 2.06318 0.00000 -0.00001 0.00001 -0.00000 2.06318 R23 2.05794 0.00001 0.00002 0.00000 0.00002 2.05796 R24 2.64271 0.00006 0.00001 0.00005 0.00006 2.64277 R25 2.64686 -0.00004 -0.00002 -0.00004 -0.00006 2.64680 R26 2.06121 -0.00002 0.00000 -0.00002 -0.00002 2.06119 R27 2.06474 0.00000 0.00001 -0.00000 0.00001 2.06475 R28 2.06592 0.00000 0.00001 -0.00000 0.00000 2.06592 R29 2.62253 -0.00001 0.00004 -0.00002 0.00001 2.62255 R30 2.63599 0.00003 0.00001 0.00004 0.00004 2.63603 R31 2.04668 0.00000 0.00001 -0.00001 -0.00000 2.04668 R32 2.59818 0.00000 0.00001 0.00001 0.00002 2.59820 R33 2.78588 0.00002 -0.00001 0.00002 0.00001 2.78589 R34 2.62583 0.00001 -0.00004 0.00002 -0.00002 2.62581 R35 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62428 -0.00004 -0.00000 -0.00004 -0.00005 2.62423 R37 2.04813 -0.00000 -0.00001 -0.00000 -0.00001 2.04812 R38 2.04222 0.00001 0.00001 0.00001 0.00002 2.04223 R39 2.04061 0.00001 -0.00000 -0.00000 -0.00000 2.04061 R40 2.65954 -0.00002 0.00000 -0.00001 -0.00001 2.65953 R41 2.65835 0.00001 -0.00001 -0.00001 -0.00002 2.65833 R42 2.04316 0.00001 0.00001 0.00000 0.00001 2.04317 R43 2.62219 -0.00004 -0.00002 -0.00001 -0.00003 2.62215 R44 2.04904 0.00002 0.00002 0.00001 0.00003 2.04907 R45 2.62402 -0.00001 0.00001 0.00001 0.00001 2.62404 R46 2.04681 -0.00000 -0.00000 -0.00000 -0.00000 2.04680 R47 2.65835 0.00001 -0.00001 0.00000 -0.00001 2.65835 R48 2.04909 0.00001 0.00001 0.00001 0.00001 2.04911 R49 2.65599 -0.00002 -0.00001 -0.00002 -0.00003 2.65597 R50 2.04937 0.00001 0.00000 0.00001 0.00001 2.04938 R51 2.70495 0.00002 0.00002 0.00001 0.00003 2.70498 A1 1.55789 0.00002 0.00001 0.00004 0.00004 1.55794 A2 1.87545 0.00001 0.00009 -0.00001 0.00008 1.87553 A3 2.10131 0.00002 -0.00008 0.00003 -0.00005 2.10126 A4 1.90666 0.00001 -0.00001 0.00003 0.00002 1.90667 A5 2.27511 -0.00002 0.00008 -0.00007 0.00001 2.27512 A6 1.96249 0.00002 0.00002 0.00000 0.00002 1.96251 A7 1.79301 -0.00002 0.00002 -0.00003 -0.00001 1.79300 A8 1.79297 0.00006 0.00002 0.00006 0.00008 1.79306 A9 1.87075 -0.00001 0.00002 -0.00007 -0.00005 1.87070 A10 1.90427 -0.00000 -0.00000 -0.00003 -0.00003 1.90424 A11 1.93044 0.00001 -0.00010 0.00012 0.00002 1.93045 A12 1.91924 0.00001 0.00005 -0.00006 -0.00001 1.91923 A13 1.91027 0.00001 0.00006 0.00002 0.00008 1.91035 A14 1.92805 -0.00001 -0.00003 0.00001 -0.00001 1.92803 A15 1.94572 -0.00001 -0.00003 0.00001 -0.00002 1.94570 A16 1.97978 0.00000 0.00008 -0.00005 0.00003 1.97981 A17 1.85156 0.00001 0.00006 0.00001 0.00008 1.85163 A18 1.91834 0.00001 0.00001 0.00002 0.00003 1.91837 A19 1.89465 0.00000 -0.00004 0.00002 -0.00002 1.89463 A20 1.86923 -0.00001 -0.00008 -0.00002 -0.00011 1.86912 A21 1.95446 0.00003 -0.00000 0.00010 0.00010 1.95456 A22 1.88913 -0.00001 -0.00009 0.00003 -0.00006 1.88907 A23 1.87319 -0.00002 0.00003 -0.00007 -0.00004 1.87315 A24 1.89739 -0.00000 0.00000 0.00000 0.00001 1.89740 A25 1.94233 -0.00001 0.00002 -0.00007 -0.00005 1.94228 A26 1.90620 0.00001 0.00003 0.00001 0.00003 1.90623 A27 2.14577 -0.00004 -0.00005 -0.00008 -0.00013 2.14564 A28 2.10987 0.00003 0.00002 0.00007 0.00008 2.10995 A29 2.02754 0.00001 0.00004 0.00001 0.00005 2.02759 A30 1.92901 -0.00002 -0.00000 -0.00006 -0.00006 1.92895 A31 1.93231 0.00001 0.00001 -0.00000 0.00001 1.93232 A32 1.91779 0.00001 0.00004 0.00000 0.00004 1.91783 A33 1.89897 0.00001 -0.00002 0.00002 -0.00000 1.89897 A34 1.89544 0.00001 -0.00002 0.00003 0.00001 1.89545 A35 1.88942 -0.00000 -0.00000 0.00001 0.00000 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-3.12162 D61 1.05594 0.00001 0.00017 0.00008 0.00025 1.05619 D62 -1.03025 0.00001 0.00015 0.00007 0.00021 -1.03004 D63 1.96222 -0.00000 0.00028 -0.00065 -0.00038 1.96184 D64 -1.22069 0.00000 0.00018 -0.00017 0.00000 -1.22069 D65 -2.12959 -0.00001 0.00030 -0.00065 -0.00035 -2.12995 D66 0.97069 -0.00000 0.00020 -0.00018 0.00003 0.97071 D67 -0.07455 -0.00001 0.00021 -0.00063 -0.00042 -0.07497 D68 3.02573 -0.00000 0.00011 -0.00015 -0.00004 3.02569 D69 -0.00170 0.00000 -0.00002 0.00006 0.00004 -0.00166 D70 3.14104 -0.00000 -0.00003 -0.00003 -0.00006 3.14098 D71 3.13561 0.00001 0.00006 0.00009 0.00015 3.13575 D72 -0.00484 0.00000 0.00005 0.00000 0.00005 -0.00479 D73 -3.14139 0.00000 0.00005 -0.00000 0.00005 -3.14134 D74 0.00759 0.00000 0.00004 0.00003 0.00007 0.00767 D75 0.00440 -0.00000 -0.00003 -0.00003 -0.00006 0.00434 D76 -3.12981 -0.00000 -0.00003 0.00000 -0.00003 -3.12984 D77 -3.13858 -0.00001 -0.00004 -0.00006 -0.00010 -3.13869 D78 0.00316 -0.00001 -0.00003 -0.00006 -0.00010 0.00306 D79 0.00189 -0.00000 -0.00003 0.00002 -0.00001 0.00188 D80 -3.13955 -0.00000 -0.00002 0.00002 -0.00001 -3.13955 D81 -0.00113 0.00000 -0.00000 0.00003 0.00003 -0.00111 D82 -3.14130 0.00000 0.00000 -0.00001 -0.00000 -3.14131 D83 3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D84 -0.00722 -0.00000 0.00001 -0.00004 -0.00003 -0.00725 D85 -0.00035 0.00000 -0.00022 0.00014 -0.00008 -0.00042 D86 -3.13986 0.00000 -0.00059 0.00016 -0.00043 -3.14029 D87 3.13970 0.00000 0.00018 -0.00002 0.00016 3.13986 D88 0.00018 0.00000 -0.00020 0.00001 -0.00019 -0.00001 D89 -3.08874 -0.00000 -0.00433 -0.00016 -0.00449 -3.09323 D90 0.05330 -0.00000 -0.00434 -0.00009 -0.00443 0.04886 D91 0.05446 -0.00000 -0.00474 0.00000 -0.00473 0.04972 D92 -3.08669 -0.00000 -0.00475 0.00007 -0.00468 -3.09137 D93 -3.14135 0.00000 -0.00000 0.00003 0.00003 -3.14132 D94 0.00175 -0.00000 -0.00001 -0.00002 -0.00003 0.00172 D95 0.00008 0.00000 -0.00001 0.00004 0.00003 0.00011 D96 -3.14000 -0.00000 -0.00001 -0.00002 -0.00003 -3.14003 D97 3.14101 -0.00000 0.00002 -0.00006 -0.00004 3.14097 D98 -0.00211 0.00000 0.00002 -0.00000 0.00002 -0.00208 D99 -0.00198 -0.00000 0.00001 -0.00002 -0.00001 -0.00199 D100 3.13809 0.00000 0.00001 0.00004 0.00005 3.13814 D101 -3.13906 0.00000 -0.00025 0.00004 -0.00021 -3.13927 D102 0.00639 0.00000 -0.00058 0.00004 -0.00054 0.00585 D103 0.00209 -0.00000 -0.00024 -0.00003 -0.00026 0.00183 D104 -3.13565 -0.00000 -0.00056 -0.00003 -0.00059 -3.13624 D105 3.13960 -0.00000 0.00020 -0.00004 0.00016 3.13976 D106 -0.00036 -0.00000 0.00014 -0.00004 0.00010 -0.00026 D107 -0.00156 0.00000 0.00018 0.00003 0.00021 -0.00135 D108 -3.14152 0.00000 0.00013 0.00002 0.00015 -3.14137 D109 -0.00124 0.00000 0.00014 0.00001 0.00014 -0.00110 D110 -3.14090 -0.00000 -0.00004 -0.00000 -0.00004 -3.14094 D111 3.13656 0.00000 0.00046 0.00001 0.00047 3.13703 D112 -0.00309 -0.00000 0.00028 0.00000 0.00028 -0.00281 D113 0.00018 -0.00000 -0.00003 -0.00001 -0.00004 0.00014 D114 -3.14061 -0.00000 -0.00008 -0.00001 -0.00009 -3.14070 D115 3.14013 -0.00000 0.00003 -0.00001 0.00002 3.14015 D116 -0.00067 0.00000 -0.00002 -0.00000 -0.00002 -0.00069 D117 -0.00018 -0.00000 0.00002 0.00001 0.00003 -0.00014 D118 -3.14127 -0.00000 -0.00005 -0.00001 -0.00007 -3.14134 D119 3.13949 0.00000 0.00019 0.00002 0.00022 3.13970 D120 -0.00161 0.00000 0.00012 -0.00000 0.00011 -0.00149 D121 0.00070 0.00000 -0.00007 -0.00001 -0.00008 0.00062 D122 -3.14139 0.00000 0.00000 0.00002 0.00002 -3.14138 D123 3.14150 -0.00000 -0.00003 -0.00001 -0.00004 3.14146 D124 -0.00059 0.00000 0.00005 0.00001 0.00006 -0.00053 Item Value Threshold Converged? Maximum Force 0.000076 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.017210 0.000006 NO RMS Displacement 0.002687 0.000004 NO Predicted change in Energy=-1.134779D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764631 -1.780298 2.571748 2 9 0 -3.577893 -1.141161 1.742447 3 9 0 -7.049522 -1.128343 -1.421371 4 8 0 -0.882605 0.274273 -1.279555 5 7 0 -2.122283 2.064685 0.712213 6 7 0 1.551409 -1.020404 0.240171 7 7 0 -1.798420 2.770891 -0.407441 8 7 0 -3.445939 3.819903 0.734366 9 7 0 8.667761 0.998359 -1.656860 10 6 0 -1.573902 -0.217616 -0.145929 11 6 0 -0.893405 -1.575543 0.259983 12 6 0 -1.443815 0.809471 1.014973 13 6 0 -3.058640 -0.467148 -0.481511 14 6 0 -0.818506 -2.547243 -0.932235 15 6 0 0.479854 -1.401555 0.869932 16 6 0 -3.987646 -0.911944 0.464476 17 6 0 -3.547827 -0.258934 -1.777309 18 6 0 2.666103 -0.992398 1.062081 19 6 0 -5.327125 -1.141757 0.183494 20 6 0 -4.884673 -0.475400 -2.111693 21 6 0 -3.104571 2.706753 1.373434 22 6 0 2.426508 -1.373885 2.361093 23 6 0 -5.752050 -0.913418 -1.119604 24 6 0 3.961068 -0.571518 0.497036 25 6 0 -2.623468 3.808433 -0.347607 26 6 0 5.140612 -0.576795 1.264711 27 6 0 4.032872 -0.150791 -0.843380 28 6 0 6.350578 -0.174703 0.717268 29 6 0 5.238030 0.253274 -1.402377 30 6 0 6.408429 0.244636 -0.624267 31 6 0 7.654251 0.660070 -1.193726 32 1 0 -1.532811 -2.016903 1.028750 33 1 0 -0.385441 1.023459 1.176379 34 1 0 -1.875676 0.421449 1.936338 35 1 0 -0.170072 -2.146183 -1.712226 36 1 0 -1.811780 -2.718984 -1.353817 37 1 0 -0.415055 -3.508678 -0.603532 38 1 0 -1.073027 1.231595 -1.346953 39 1 0 -2.851265 0.075011 -2.536452 40 1 0 -6.007241 -1.484734 0.953358 41 1 0 -5.250487 -0.310708 -3.118528 42 1 0 -3.526904 2.337872 2.297275 43 1 0 3.116072 -1.436874 3.189701 44 1 0 -2.624086 4.577394 -1.107665 45 1 0 5.120078 -0.900174 2.299485 46 1 0 3.128352 -0.144369 -1.439163 47 1 0 7.251826 -0.184371 1.320141 48 1 0 5.279298 0.576117 -2.436871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466963 0.000000 3 F 8.799490 4.697032 0.000000 4 O 4.665532 4.289584 6.326002 0.000000 5 N 5.155195 3.668465 6.247023 2.951189 0.000000 6 N 2.575405 5.346135 8.760616 3.148044 4.820436 7 N 6.013162 4.805486 6.618621 2.798642 1.362806 8 N 7.243419 5.064168 6.489849 4.816435 2.198487 9 N 9.384109 12.887547 15.862260 9.585205 11.098405 10 C 3.911071 2.904286 5.695488 1.415965 2.499205 11 C 2.852239 3.097234 6.397242 2.406682 3.868580 12 C 3.742684 2.981355 6.412086 2.422035 1.458610 13 C 5.065980 2.381157 4.153029 2.433456 2.951596 14 C 3.920769 4.092091 6.409219 2.843536 5.066945 15 C 1.766556 4.158654 7.875038 3.047128 4.337143 16 C 5.270557 1.361488 3.602545 3.753669 3.521544 17 C 6.310795 3.628762 3.625525 2.763236 3.691761 18 C 2.552543 6.282716 10.028927 4.436333 5.691819 19 C 6.574267 2.343106 2.354235 4.888702 4.564190 20 C 7.453322 4.123749 2.364201 4.155840 4.696518 21 C 6.044857 3.894438 6.171024 4.229945 1.346980 22 C 1.723769 6.040671 10.206001 5.188542 5.935828 23 C 7.539542 3.601411 1.349329 5.014747 5.039827 24 C 3.997848 7.662342 11.190327 5.228079 6.633477 25 C 7.157916 5.456899 6.716746 4.048384 2.101205 26 C 4.722920 8.749804 12.494743 6.593690 7.748051 27 C 4.999978 8.098832 11.140427 4.953064 6.724145 28 C 6.100806 10.027940 13.603157 7.517169 8.763804 29 C 6.319841 9.463344 12.364998 6.121904 7.869365 30 C 6.794654 10.356081 13.551269 7.320483 8.824500 31 C 8.221986 11.748473 14.813885 8.546000 10.059133 32 H 2.777601 2.336375 6.101371 3.316704 4.136065 33 H 3.336281 3.898432 7.469172 2.615351 2.077552 34 H 3.496092 2.318812 6.359618 3.368949 2.063861 35 H 4.399997 4.955611 6.960419 2.559984 5.236453 36 H 4.788433 3.898145 5.474362 3.135040 5.219999 37 H 3.802810 4.594812 7.095844 3.871218 5.975633 38 H 5.273016 4.631276 6.425989 0.978400 2.456652 39 H 6.527678 4.507332 4.507419 2.344167 3.878665 40 H 6.968845 2.577293 2.617766 5.860196 5.267773 41 H 8.409553 5.207332 2.604879 4.775188 5.486596 42 H 5.954152 3.523366 6.184804 4.903515 2.135418 43 H 2.455418 6.855010 11.166757 6.236321 6.770467 44 H 8.089606 6.460244 7.227608 4.645336 3.142844 45 H 4.451815 8.719121 12.727764 7.086682 7.985086 46 H 4.934658 7.489324 10.225343 4.035904 6.089130 47 H 6.796852 10.880101 14.592310 8.552061 9.659282 48 H 7.142910 9.943117 12.487442 6.276905 8.180217 6 7 8 9 10 6 N 0.000000 7 N 5.100458 0.000000 8 N 6.974689 2.262403 0.000000 9 N 7.636529 10.688492 12.665733 0.000000 10 C 3.249787 3.008317 4.536629 10.423683 0.000000 11 C 2.507128 4.489543 5.987596 10.085393 1.572198 12 C 3.594458 2.448709 3.626284 10.460322 1.555482 13 C 4.698880 3.475419 4.472936 11.875926 1.542507 14 C 3.053240 5.433065 7.086714 10.153110 2.572171 15 C 1.300041 4.922552 6.534053 8.898656 2.579069 16 C 5.544656 4.372210 4.770394 12.973382 2.584733 17 C 5.536449 3.757233 4.791221 12.280711 2.561149 18 C 1.385230 6.021113 7.786058 6.882997 4.476295 19 C 6.879838 5.301865 5.334828 14.276688 3.879334 20 C 6.873969 4.792477 5.349732 13.639916 3.859000 21 C 6.070760 2.209448 1.328173 12.275548 3.633641 22 C 2.321434 6.534061 8.006703 7.792607 4.860596 23 C 7.429734 5.450917 5.582085 14.555909 4.346159 24 C 2.464535 6.720229 8.614212 5.408949 5.583417 25 C 6.410362 1.326943 1.359138 11.709078 4.165493 26 C 3.758836 7.883734 9.661318 4.843291 6.870488 27 C 2.843934 6.536836 8.613263 4.844016 5.650382 28 C 4.896412 8.737715 10.579646 3.518791 7.971470 29 C 4.232186 7.539226 9.627971 3.518943 6.942826 30 C 5.092958 8.589607 10.570572 2.595944 8.010000 31 C 6.490357 9.717345 11.701124 1.164532 9.328828 32 H 3.335758 5.005613 6.149392 10.970686 2.149183 33 H 2.967364 2.749275 4.169187 9.486218 2.168226 34 H 4.086666 3.319510 3.931914 11.153832 2.198933 35 H 2.835970 5.341497 7.232655 9.380751 2.853664 36 H 4.091090 5.570865 7.056063 11.123455 2.787907 37 H 3.281818 6.433128 8.042656 10.194137 3.519008 38 H 3.805013 1.943787 4.081904 9.748507 1.947703 39 H 5.319127 3.592901 5.007604 11.589401 2.726149 40 H 7.606408 6.138102 5.894692 15.110747 4.740096 41 H 7.619076 5.363116 5.929851 14.055880 4.728878 42 H 6.426426 3.238927 2.155378 12.889504 4.039056 43 H 3.364721 7.402496 8.759130 7.761492 5.882931 44 H 7.112437 2.106060 2.154602 11.858201 5.001994 45 H 4.121968 8.286723 9.904815 5.642973 7.159281 46 H 2.464619 5.816896 7.978784 5.660235 4.877399 47 H 5.861743 9.676004 11.437635 3.502321 8.946728 48 H 4.859278 7.683079 9.834055 3.502626 7.269442 11 12 13 14 15 11 C 0.000000 12 C 2.561495 0.000000 13 C 2.542950 2.544972 0.000000 14 C 1.539869 3.930670 3.090008 0.000000 15 C 1.512664 2.934310 3.901340 2.499230 0.000000 16 C 3.171200 3.120480 1.398494 3.829942 4.512502 17 C 3.595827 3.655844 1.400625 3.660560 4.953350 18 C 3.695067 4.487803 5.952415 4.305501 2.232491 19 C 4.455546 4.424788 2.458323 4.852616 5.853178 20 C 4.771308 4.823530 2.447847 4.713530 6.206932 21 C 4.946421 2.546818 3.676490 6.176300 5.475382 22 C 3.934101 4.643111 6.244150 4.770000 2.452302 23 C 5.093928 5.107412 2.803708 5.200418 6.559967 24 C 4.962880 5.602513 7.088353 5.365691 3.598175 25 C 5.687661 3.498854 4.299756 6.632820 6.185223 26 C 6.198092 6.733407 8.383856 6.649837 4.749604 27 C 5.245525 5.862566 7.107782 5.411723 4.138089 28 C 7.392345 7.861920 9.489783 7.729526 5.999489 29 C 6.610788 7.127412 8.378648 6.689213 5.526490 30 C 7.577054 8.041386 9.494863 7.753582 6.331712 31 C 8.953975 9.363519 10.795550 9.063269 7.744737 32 H 1.092995 2.827808 2.647788 2.153359 2.110615 33 H 2.802253 1.091787 3.480877 4.169378 2.592940 34 H 2.786216 1.089027 2.834608 4.261392 3.163715 35 H 2.176798 4.218522 3.560568 1.090734 2.764853 36 H 2.180647 4.265743 2.717783 1.092621 3.454312 37 H 2.170596 4.724862 4.031666 1.093240 2.722486 38 H 3.239527 2.427832 2.752703 3.810038 3.776175 39 H 3.791780 3.890112 2.135351 3.685354 4.987991 40 H 5.161427 5.108036 3.433450 5.622042 6.488165 41 H 5.656705 5.729868 3.432569 5.424429 7.066440 42 H 5.138160 2.884365 3.976060 6.452093 5.663455 43 H 4.967734 5.528841 7.248809 5.805530 3.511726 44 H 6.536387 4.482842 5.101794 7.351962 7.020909 45 H 6.385740 6.903444 8.649443 6.958709 4.881258 46 H 4.594550 5.276108 6.268984 4.648491 3.731887 47 H 8.330911 8.757569 10.470512 8.705551 6.895203 48 H 7.071417 7.561080 8.627459 7.014451 6.154737 16 17 18 19 20 16 C 0.000000 17 C 2.376018 0.000000 18 C 6.681017 6.871174 0.000000 19 C 1.387792 2.791062 8.042755 0.000000 20 C 2.762584 1.394930 8.206969 2.430571 0.000000 21 C 3.834187 4.349593 6.861584 4.600732 5.043904 22 C 6.704619 7.352697 1.374907 8.056962 8.617798 23 C 2.371167 2.391553 8.696625 1.389520 1.388684 24 C 7.956067 7.851997 1.474229 9.310962 9.222897 25 C 4.980203 4.409304 7.281123 5.665352 5.155219 26 C 9.169394 9.211074 2.517335 10.538582 10.579070 27 C 8.162018 7.638776 2.491413 9.468158 9.013134 28 C 10.367561 10.208253 3.789839 11.729828 11.589836 29 C 9.484513 8.808758 3.773601 10.774210 10.173653 30 C 10.516721 10.035443 4.287077 11.844737 11.413371 31 C 11.864006 11.254852 5.718473 13.177991 12.623651 32 H 2.750556 3.876172 4.322221 3.984615 4.844955 33 H 4.150720 4.513257 3.659052 5.485820 5.770709 34 H 2.899092 4.129187 4.836429 4.174754 5.122983 35 H 4.564565 3.869777 4.131814 5.585501 5.017824 36 H 3.362436 3.040567 5.372998 4.148327 3.879525 37 H 4.543905 4.663994 4.312710 5.509097 5.608280 38 H 4.046114 2.920876 4.972995 5.106116 4.245857 39 H 3.357232 1.083058 6.673092 3.874082 2.148981 40 H 2.155425 3.873996 8.687987 1.082997 3.416643 41 H 3.846319 2.168087 8.978563 3.405858 1.083818 42 H 3.759353 4.831777 7.139309 4.451593 5.403428 43 H 7.626612 8.394419 2.219639 8.967271 9.645783 44 H 5.870583 4.969083 7.982260 6.456175 5.625749 45 H 9.290750 9.600208 2.749848 10.662074 10.942301 46 H 7.406109 6.685718 2.681240 8.667346 8.048009 47 H 11.295453 11.235312 4.663513 12.666434 12.615735 48 H 9.823868 8.891032 4.640225 11.059548 10.223392 21 22 23 24 25 21 C 0.000000 22 C 6.944055 0.000000 23 C 5.131279 8.900342 0.000000 24 C 7.838264 2.544283 9.852669 0.000000 25 C 2.099320 7.726301 5.716632 7.953207 0.000000 26 C 8.875615 3.033771 11.155642 1.407365 9.061497 27 C 8.001432 3.787481 9.818482 1.406727 7.760677 28 C 9.906219 4.420241 12.263499 2.432226 9.875871 29 C 9.128181 4.971521 11.055451 2.432835 8.692229 30 C 10.027462 5.233325 12.225535 2.813006 9.713514 31 C 11.248621 6.641010 13.498528 4.244418 10.782375 32 H 4.990206 4.226678 4.861593 5.705660 6.084277 33 H 3.204056 3.880446 6.150083 4.679487 3.884247 34 H 2.655119 4.681071 5.113406 6.093042 4.152982 35 H 6.456281 4.891890 5.747120 4.942340 6.583220 36 H 6.208690 5.794216 4.340582 6.431411 6.654207 37 H 7.055032 4.628264 5.956947 5.384108 7.647398 38 H 3.701860 5.725807 5.152283 5.656290 3.169015 39 H 4.719898 7.344394 3.376240 7.485181 4.333749 40 H 5.115713 8.551148 2.165339 10.020448 6.415610 41 H 5.821319 9.491725 2.147213 9.899145 5.616632 42 H 1.080703 7.016004 5.215095 8.232565 3.158187 43 H 7.691870 1.079842 9.873586 2.951831 8.542138 44 H 3.144203 8.541574 6.319281 8.511793 1.081198 45 H 9.028418 2.735602 11.397083 2.167981 9.441429 46 H 7.408706 4.055397 8.919366 2.150520 7.063963 47 H 10.752506 5.077619 13.250836 3.414157 10.781711 48 H 9.452369 5.912814 11.209128 3.415055 8.790142 26 27 28 29 30 26 C 0.000000 27 C 2.419218 0.000000 28 C 1.387584 2.794272 0.000000 29 C 2.794972 1.388580 2.431836 0.000000 30 C 2.418749 2.418191 1.406737 1.405476 0.000000 31 C 3.727215 3.727550 2.459331 2.459093 1.431412 32 H 6.831117 6.161498 8.101761 7.543764 8.420826 33 H 5.753770 4.997977 6.857137 6.234308 7.071461 34 H 7.118699 6.554787 8.337433 7.860034 8.672622 35 H 6.287169 4.732992 7.232430 5.924607 7.083526 36 H 7.731845 6.404383 8.796980 7.650916 8.768531 37 H 6.553755 5.578260 7.657265 6.837238 7.787666 38 H 6.978565 5.313641 7.832535 6.386676 7.580802 39 H 8.873770 7.092871 9.763348 8.170349 9.456594 40 H 11.189098 10.286474 12.429305 11.620082 12.634417 41 H 11.280892 9.559426 12.219515 10.642944 11.935664 42 H 9.202570 8.556130 10.313782 9.739458 10.565410 43 H 2.923027 4.331313 4.262397 5.333526 5.311633 44 H 9.616879 8.169496 10.317820 8.977625 10.029596 45 H 1.084321 3.408987 2.131631 3.879193 3.393931 46 H 3.398105 1.083122 3.877352 2.147141 3.402100 47 H 2.148091 3.878610 1.084341 3.414529 2.162426 48 H 3.879452 2.149695 3.414669 1.084485 2.161099 31 32 33 34 35 31 C 0.000000 32 H 9.823832 0.000000 33 H 8.389642 3.253007 0.000000 34 H 10.033631 2.624277 1.777852 0.000000 35 H 8.328501 3.063775 4.293839 4.776383 0.000000 36 H 10.052333 2.499473 4.737322 4.548794 1.775321 37 H 9.101676 2.477724 4.869212 4.902066 1.773587 38 H 8.747314 4.050691 2.623604 3.475713 3.515414 39 H 10.607124 4.338788 4.556858 4.591039 3.577967 40 H 13.994518 4.506597 6.159985 4.655063 6.451000 41 H 13.083560 5.825130 6.625323 6.121852 5.581870 42 H 11.833018 4.954757 3.585091 2.555289 6.888480 43 H 6.648810 5.159288 4.729408 5.471913 5.943967 44 H 10.999866 7.017114 4.781092 5.205569 7.182908 45 H 4.589000 6.864603 5.939063 7.128754 6.755149 46 H 4.603382 5.596732 4.533390 6.062546 3.868000 47 H 2.682266 8.978469 7.733522 9.168316 8.254000 48 H 2.681951 8.070880 6.733866 8.387046 6.134465 36 37 38 39 40 36 H 0.000000 37 H 1.771266 0.000000 38 H 4.019065 4.843118 0.000000 39 H 3.207111 4.744905 2.432021 0.000000 40 H 4.944524 6.147585 6.084106 4.956991 0.000000 41 H 4.553977 6.319305 4.792531 2.498771 4.304796 42 H 6.468687 7.230520 4.530536 5.379771 4.750842 43 H 6.824301 5.581205 6.726850 8.407362 9.393528 44 H 7.345581 8.397531 3.695594 4.729112 7.241750 45 H 8.043963 6.772702 7.496365 9.374411 11.223680 46 H 5.571430 4.957075 4.421919 6.083420 9.538333 47 H 9.783827 8.575115 8.855593 10.817256 13.327728 48 H 7.893927 7.243779 6.478395 8.146599 11.963558 41 42 43 44 45 41 H 0.000000 42 H 6.270298 0.000000 43 H 10.538564 7.692481 0.000000 44 H 5.902126 4.174224 9.358856 0.000000 45 H 11.715415 9.233376 2.257559 10.078913 0.000000 46 H 8.547098 8.025890 4.805945 7.449529 4.302987 47 H 13.267463 11.112943 4.708341 11.229527 2.452721 48 H 10.589027 10.152098 6.355312 8.957706 4.963653 46 47 48 46 H 0.000000 47 H 4.961692 0.000000 48 H 2.478122 4.310956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689543 0.0620757 0.0589336 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1460441704 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000013 -0.000109 0.000094 Rot= 1.000000 -0.000068 -0.000013 0.000015 Ang= -0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1650 1448. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 190. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2343 1778. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400886 A.U. after 7 cycles NFock= 7 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 -0.000022244 0.000001877 -0.000067404 2 9 -0.000006204 0.000001421 -0.000002497 3 9 0.000003930 -0.000000117 0.000005935 4 8 0.000016745 0.000002749 -0.000009071 5 7 0.000012376 0.000010067 0.000039608 6 7 0.000037564 -0.000007705 0.000009638 7 7 0.000017734 0.000001226 -0.000040428 8 7 0.000043252 -0.000027600 -0.000004184 9 7 -0.000031327 -0.000009810 0.000014899 10 6 -0.000023115 -0.000017274 0.000046249 11 6 0.000001993 0.000012548 -0.000031169 12 6 0.000005982 0.000008083 -0.000014196 13 6 0.000001226 0.000018722 -0.000091215 14 6 0.000005053 -0.000013825 -0.000031424 15 6 -0.000009359 -0.000015742 0.000099731 16 6 -0.000035575 -0.000019764 0.000049335 17 6 0.000013203 0.000004164 0.000019452 18 6 -0.000053033 -0.000002048 -0.000025450 19 6 0.000023876 0.000000987 0.000019597 20 6 -0.000033284 -0.000010503 0.000018902 21 6 -0.000025904 -0.000008312 -0.000013409 22 6 0.000028379 0.000000273 0.000023589 23 6 0.000013933 0.000014624 -0.000041789 24 6 0.000033287 0.000000759 0.000002933 25 6 -0.000041394 0.000007963 0.000042056 26 6 0.000019836 0.000009828 -0.000016258 27 6 -0.000005611 0.000012220 -0.000036562 28 6 -0.000040338 -0.000014387 0.000013913 29 6 0.000002005 -0.000007985 0.000033405 30 6 -0.000003180 0.000004636 -0.000018430 31 6 0.000035617 0.000021143 -0.000018891 32 1 0.000014634 -0.000008606 0.000005063 33 1 0.000001015 0.000001838 -0.000000879 34 1 -0.000009559 -0.000001918 -0.000001692 35 1 -0.000004109 0.000006120 0.000009638 36 1 0.000000563 0.000001388 -0.000002647 37 1 -0.000003832 0.000001558 -0.000004756 38 1 -0.000001700 0.000013555 0.000000684 39 1 0.000010544 0.000003482 0.000008481 40 1 -0.000004722 -0.000004263 -0.000003441 41 1 -0.000003821 0.000003847 0.000000197 42 1 -0.000002512 0.000003301 0.000010971 43 1 0.000011657 -0.000000336 -0.000007771 44 1 0.000001884 0.000000096 0.000004476 45 1 -0.000006189 -0.000007081 0.000009404 46 1 0.000003082 0.000001369 0.000004118 47 1 0.000008462 0.000000250 0.000001816 48 1 -0.000000821 0.000007183 -0.000010526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099731 RMS 0.000021877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052250 RMS 0.000010479 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= -1.83D-07 DEPred=-1.13D-07 R= 1.61D+00 Trust test= 1.61D+00 RLast= 1.01D-02 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00047 0.00243 0.00353 0.00363 0.00625 Eigenvalues --- 0.00737 0.00956 0.01236 0.01377 0.01467 Eigenvalues --- 0.01646 0.01739 0.01785 0.01944 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 0.02411 0.02445 0.02895 0.03488 Eigenvalues --- 0.03763 0.04606 0.04829 0.05015 0.05266 Eigenvalues --- 0.05509 0.05598 0.05621 0.05820 0.06205 Eigenvalues --- 0.07050 0.07930 0.08130 0.09388 0.12872 Eigenvalues --- 0.14930 0.15941 0.15994 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16030 0.16083 0.16136 0.16255 0.17189 Eigenvalues --- 0.17696 0.18969 0.19164 0.21867 0.22092 Eigenvalues --- 0.22481 0.22954 0.23573 0.23624 0.24076 Eigenvalues --- 0.24245 0.24738 0.24872 0.24989 0.25003 Eigenvalues --- 0.25048 0.25355 0.25687 0.25844 0.26063 Eigenvalues --- 0.26730 0.27136 0.27833 0.28555 0.30531 Eigenvalues --- 0.30942 0.32392 0.32654 0.33568 0.34428 Eigenvalues --- 0.34520 0.34617 0.34672 0.34832 0.35087 Eigenvalues --- 0.35367 0.35436 0.35471 0.35535 0.35547 Eigenvalues --- 0.35618 0.35637 0.35902 0.35928 0.36185 Eigenvalues --- 0.36234 0.40364 0.40778 0.41124 0.41536 Eigenvalues --- 0.42005 0.42445 0.43630 0.44829 0.45473 Eigenvalues --- 0.45867 0.46167 0.46612 0.46993 0.47089 Eigenvalues --- 0.47484 0.47856 0.48408 0.50724 0.51108 Eigenvalues --- 0.51858 0.53442 0.54019 0.55663 0.60174 Eigenvalues --- 0.62192 0.65835 1.25871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.64350393D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98754 0.78733 -0.99034 -0.09306 0.30854 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00154767 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33831 -0.00005 -0.00006 -0.00015 -0.00021 3.33810 R2 3.25745 0.00003 0.00000 0.00005 0.00006 3.25751 R3 2.57284 -0.00000 -0.00002 -0.00001 -0.00003 2.57281 R4 2.54986 -0.00001 0.00004 -0.00001 0.00003 2.54990 R5 2.67579 0.00002 0.00004 0.00004 0.00008 2.67587 R6 1.84891 0.00001 0.00000 0.00001 0.00002 1.84893 R7 2.57533 0.00003 0.00006 0.00002 0.00008 2.57541 R8 2.75637 -0.00001 -0.00000 -0.00001 -0.00001 2.75636 R9 2.54542 -0.00000 -0.00004 0.00000 -0.00003 2.54539 R10 2.45672 0.00001 -0.00001 0.00004 0.00003 2.45675 R11 2.61771 -0.00004 -0.00002 -0.00006 -0.00007 2.61763 R12 2.50756 0.00001 0.00001 0.00001 0.00002 2.50758 R13 2.50988 -0.00003 0.00002 -0.00004 -0.00002 2.50986 R14 2.56840 -0.00003 -0.00003 -0.00004 -0.00007 2.56833 R15 2.20065 -0.00004 -0.00002 -0.00001 -0.00003 2.20062 R16 2.97102 0.00002 -0.00001 -0.00000 -0.00001 2.97101 R17 2.93944 -0.00001 -0.00002 0.00000 -0.00002 2.93942 R18 2.91492 0.00002 -0.00004 0.00005 0.00001 2.91492 R19 2.90993 0.00002 0.00001 0.00003 0.00004 2.90997 R20 2.85852 0.00002 0.00003 0.00003 0.00006 2.85858 R21 2.06546 -0.00000 0.00001 0.00001 0.00002 2.06548 R22 2.06318 0.00000 -0.00001 0.00001 -0.00000 2.06318 R23 2.05796 0.00000 0.00001 -0.00000 0.00001 2.05798 R24 2.64277 0.00005 0.00003 0.00006 0.00009 2.64286 R25 2.64680 -0.00003 -0.00003 -0.00004 -0.00007 2.64672 R26 2.06119 -0.00001 -0.00001 -0.00002 -0.00003 2.06116 R27 2.06475 -0.00000 0.00001 -0.00000 0.00001 2.06476 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62255 -0.00002 0.00001 -0.00003 -0.00002 2.62253 R30 2.63603 0.00002 0.00001 0.00003 0.00005 2.63608 R31 2.04668 0.00000 0.00001 -0.00000 0.00000 2.04669 R32 2.59820 0.00001 0.00001 0.00001 0.00002 2.59822 R33 2.78589 0.00002 -0.00000 0.00004 0.00004 2.78592 R34 2.62581 0.00002 -0.00002 0.00003 0.00002 2.62583 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62423 -0.00003 -0.00002 -0.00004 -0.00006 2.62417 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04223 0.00000 0.00001 0.00001 0.00001 2.04225 R39 2.04061 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65953 -0.00001 -0.00000 -0.00001 -0.00002 2.65952 R41 2.65833 0.00002 -0.00000 0.00001 0.00000 2.65833 R42 2.04317 0.00000 0.00001 -0.00000 0.00001 2.04317 R43 2.62215 -0.00003 -0.00002 -0.00002 -0.00004 2.62211 R44 2.04907 0.00001 0.00002 0.00001 0.00003 2.04910 R45 2.62404 -0.00001 0.00000 0.00000 0.00000 2.62404 R46 2.04680 -0.00001 -0.00000 -0.00000 -0.00001 2.04680 R47 2.65835 0.00001 -0.00000 0.00001 0.00001 2.65836 R48 2.04911 0.00001 0.00001 0.00001 0.00002 2.04913 R49 2.65597 -0.00001 -0.00001 -0.00002 -0.00003 2.65594 R50 2.04938 0.00001 0.00001 0.00001 0.00002 2.04940 R51 2.70498 0.00001 0.00002 0.00001 0.00003 2.70500 A1 1.55794 0.00001 0.00001 0.00004 0.00005 1.55799 A2 1.87553 0.00000 0.00005 -0.00003 0.00002 1.87555 A3 2.10126 0.00001 -0.00004 0.00003 -0.00001 2.10125 A4 1.90667 0.00001 -0.00001 0.00004 0.00002 1.90670 A5 2.27512 -0.00002 0.00004 -0.00007 -0.00003 2.27509 A6 1.96251 0.00001 0.00001 0.00001 0.00002 1.96253 A7 1.79300 -0.00002 0.00001 -0.00007 -0.00006 1.79294 A8 1.79306 0.00002 0.00003 0.00001 0.00004 1.79310 A9 1.87070 -0.00001 0.00001 -0.00007 -0.00006 1.87064 A10 1.90424 -0.00001 -0.00004 -0.00005 -0.00009 1.90415 A11 1.93045 0.00000 -0.00009 0.00006 -0.00004 1.93042 A12 1.91923 0.00001 0.00008 0.00001 0.00009 1.91932 A13 1.91035 0.00001 0.00007 0.00001 0.00008 1.91043 A14 1.92803 -0.00001 -0.00002 0.00004 0.00002 1.92805 A15 1.94570 -0.00001 -0.00003 -0.00001 -0.00004 1.94566 A16 1.97981 0.00001 0.00006 -0.00002 0.00005 1.97986 A17 1.85163 0.00001 0.00006 0.00002 0.00008 1.85172 A18 1.91837 0.00000 0.00000 0.00002 0.00002 1.91839 A19 1.89463 0.00000 -0.00002 0.00002 -0.00000 1.89463 A20 1.86912 -0.00001 -0.00007 -0.00004 -0.00011 1.86902 A21 1.95456 -0.00000 -0.00003 0.00006 0.00003 1.95459 A22 1.88907 0.00000 -0.00006 0.00005 -0.00001 1.88906 A23 1.87315 -0.00001 0.00003 -0.00009 -0.00006 1.87309 A24 1.89740 0.00000 0.00000 0.00001 0.00001 1.89741 A25 1.94228 -0.00000 0.00002 -0.00005 -0.00003 1.94225 A26 1.90623 0.00000 0.00004 0.00002 0.00005 1.90628 A27 2.14564 -0.00001 -0.00005 -0.00005 -0.00010 2.14554 A28 2.10995 0.00000 0.00001 0.00004 0.00004 2.10999 A29 2.02759 0.00001 0.00004 0.00001 0.00005 2.02764 A30 1.92895 -0.00001 -0.00003 -0.00005 -0.00008 1.92888 A31 1.93232 0.00000 0.00000 -0.00000 0.00000 1.93232 A32 1.91783 0.00000 0.00003 0.00000 0.00003 1.91786 A33 1.89897 0.00001 -0.00001 0.00002 0.00001 1.89898 A34 1.89545 0.00001 0.00000 0.00003 0.00003 1.89548 A35 1.88943 -0.00000 0.00000 0.00001 0.00001 1.88943 A36 1.97866 -0.00000 0.00000 -0.00000 -0.00000 1.97866 A37 2.10614 0.00003 -0.00002 0.00010 0.00008 2.10623 A38 2.19775 -0.00003 0.00001 -0.00010 -0.00008 2.19766 A39 2.08124 0.00001 0.00002 -0.00000 0.00002 2.08125 A40 2.04053 0.00000 0.00001 0.00003 0.00004 2.04057 A41 2.16142 -0.00001 -0.00003 -0.00003 -0.00006 2.16136 A42 2.13344 -0.00000 -0.00002 -0.00000 -0.00002 2.13342 A43 2.05972 -0.00001 -0.00002 -0.00005 -0.00007 2.05965 A44 2.09000 0.00001 0.00004 0.00005 0.00009 2.09009 A45 1.99846 0.00000 -0.00001 0.00002 0.00001 1.99847 A46 2.07739 0.00001 -0.00001 0.00003 0.00002 2.07741 A47 2.20733 -0.00001 0.00001 -0.00004 -0.00003 2.20730 A48 2.04634 0.00000 -0.00002 0.00001 -0.00001 2.04633 A49 2.11140 0.00001 -0.00002 0.00004 0.00002 2.11141 A50 2.12545 -0.00001 0.00004 -0.00005 -0.00001 2.12544 A51 2.06723 -0.00000 -0.00001 -0.00000 -0.00001 2.06721 A52 2.12067 0.00000 -0.00000 0.00002 0.00001 2.12068 A53 2.09529 -0.00000 0.00001 -0.00001 0.00000 2.09529 A54 1.92915 -0.00001 -0.00000 -0.00003 -0.00003 1.92912 A55 2.14352 0.00001 0.00003 0.00004 0.00007 2.14359 A56 2.21050 -0.00000 -0.00003 -0.00002 -0.00005 2.21045 A57 1.92718 -0.00002 -0.00001 -0.00006 -0.00007 1.92710 A58 2.10380 0.00002 0.00002 0.00007 0.00009 2.10389 A59 2.25221 -0.00000 -0.00001 -0.00001 -0.00002 2.25219 A60 2.06873 -0.00001 -0.00002 -0.00003 -0.00005 2.06868 A61 2.08411 0.00000 -0.00002 0.00002 -0.00000 2.08411 A62 2.13034 0.00001 0.00004 0.00001 0.00005 2.13039 A63 2.12477 -0.00002 -0.00001 -0.00003 -0.00004 2.12473 A64 2.08913 0.00001 0.00002 0.00001 0.00003 2.08917 A65 2.06928 0.00001 -0.00001 0.00002 0.00001 2.06929 A66 2.00287 0.00001 -0.00003 0.00004 0.00001 2.00288 A67 2.12323 -0.00001 0.00003 -0.00005 -0.00002 2.12321 A68 2.15708 0.00000 -0.00000 0.00001 0.00001 2.15709 A69 2.11128 -0.00000 0.00001 -0.00000 0.00000 2.11128 A70 2.10110 -0.00001 0.00001 -0.00003 -0.00003 2.10107 A71 2.07081 0.00001 -0.00001 0.00004 0.00002 2.07083 A72 2.11171 -0.00001 -0.00001 -0.00003 -0.00004 2.11168 A73 2.07519 0.00000 0.00002 -0.00001 0.00001 2.07520 A74 2.09628 0.00001 -0.00001 0.00003 0.00002 2.09630 A75 2.09265 0.00000 0.00002 0.00001 0.00002 2.09267 A76 2.09766 0.00000 -0.00002 0.00002 0.00000 2.09766 A77 2.09288 -0.00000 -0.00000 -0.00003 -0.00003 2.09285 A78 2.09218 0.00001 0.00002 0.00002 0.00005 2.09223 A79 2.09863 -0.00000 -0.00003 -0.00000 -0.00003 2.09860 A80 2.09237 -0.00000 0.00000 -0.00002 -0.00002 2.09236 A81 2.08927 -0.00000 -0.00003 -0.00002 -0.00004 2.08922 A82 2.09636 0.00000 0.00002 0.00001 0.00003 2.09639 A83 2.09756 0.00000 0.00001 0.00001 0.00002 2.09758 A84 3.14154 -0.00000 -0.00003 0.00004 0.00001 3.14155 A85 3.14123 0.00000 -0.00002 0.00010 0.00008 3.14131 D1 0.00662 0.00000 0.00008 0.00008 0.00016 0.00678 D2 3.11211 0.00000 -0.00002 0.00009 0.00007 3.11218 D3 -0.00325 -0.00000 0.00000 -0.00011 -0.00011 -0.00336 D4 3.13679 -0.00000 0.00019 -0.00002 0.00017 3.13696 D5 -2.79934 -0.00000 0.00046 -0.00029 0.00017 -2.79916 D6 -0.72181 0.00001 0.00053 -0.00034 0.00020 -0.72161 D7 1.40242 -0.00000 0.00042 -0.00028 0.00014 1.40255 D8 3.12347 -0.00000 -0.00056 0.00003 -0.00053 3.12293 D9 -0.00245 0.00000 0.00007 0.00013 0.00020 -0.00225 D10 -0.98746 0.00000 -0.00022 0.00014 -0.00007 -0.98754 D11 1.10384 0.00001 -0.00027 0.00023 -0.00004 1.10380 D12 -3.12398 0.00001 -0.00024 0.00022 -0.00002 -3.12400 D13 2.13471 -0.00001 -0.00101 0.00002 -0.00098 2.13373 D14 -2.05717 -0.00000 -0.00106 0.00011 -0.00095 -2.05812 D15 -0.00180 -0.00000 -0.00103 0.00010 -0.00093 -0.00273 D16 -0.00226 -0.00001 -0.00005 -0.00030 -0.00035 -0.00261 D17 -3.13814 0.00000 0.00005 0.00000 0.00006 -3.13808 D18 -3.12611 -0.00000 0.00067 -0.00019 0.00048 -3.12563 D19 0.02119 0.00001 0.00078 0.00011 0.00089 0.02208 D20 -0.00804 -0.00000 -0.00014 -0.00002 -0.00016 -0.00820 D21 -3.11128 -0.00000 -0.00003 -0.00004 -0.00007 -3.11135 D22 0.00556 0.00000 0.00014 -0.00007 0.00007 0.00563 D23 -3.13483 -0.00000 -0.00005 -0.00005 -0.00010 -3.13493 D24 0.00650 0.00000 -0.00007 0.00008 0.00000 0.00650 D25 -3.13941 -0.00000 -0.00006 -0.00008 -0.00014 -3.13955 D26 0.00579 0.00001 0.00001 0.00032 0.00032 0.00611 D27 3.14140 -0.00000 -0.00010 0.00000 -0.00010 3.14130 D28 -0.00783 -0.00000 0.00004 -0.00025 -0.00020 -0.00804 D29 3.13816 -0.00000 0.00003 -0.00008 -0.00006 3.13811 D30 -0.92846 -0.00000 0.00004 -0.00008 -0.00004 -0.92850 D31 1.24826 -0.00000 0.00007 -0.00008 -0.00001 1.24825 D32 -2.98789 -0.00000 0.00005 -0.00011 -0.00006 -2.98795 D33 -2.99630 0.00000 0.00005 0.00001 0.00005 -2.99625 D34 -0.81958 0.00001 0.00007 0.00001 0.00008 -0.81950 D35 1.22746 0.00000 0.00006 -0.00002 0.00003 1.22749 D36 1.16586 -0.00000 -0.00002 -0.00005 -0.00007 1.16578 D37 -2.94061 0.00000 0.00000 -0.00004 -0.00004 -2.94065 D38 -0.89357 -0.00000 -0.00001 -0.00008 -0.00009 -0.89366 D39 1.14666 0.00001 -0.00016 0.00025 0.00009 1.14675 D40 -0.93977 0.00000 -0.00007 0.00014 0.00007 -0.93969 D41 -3.03989 -0.00000 -0.00013 0.00014 0.00001 -3.03988 D42 -3.08946 -0.00000 -0.00013 0.00014 0.00001 -3.08945 D43 1.10729 -0.00000 -0.00004 0.00004 0.00000 1.10729 D44 -0.99283 -0.00001 -0.00009 0.00004 -0.00006 -0.99289 D45 -0.97903 0.00001 -0.00001 0.00018 0.00018 -0.97885 D46 -3.06546 0.00001 0.00009 0.00008 0.00016 -3.06529 D47 1.11760 0.00000 0.00003 0.00008 0.00011 1.11771 D48 -3.10324 0.00001 -0.00007 0.00014 0.00007 -3.10317 D49 0.04272 0.00000 -0.00014 0.00010 -0.00004 0.04268 D50 1.12262 0.00001 -0.00007 0.00019 0.00012 1.12274 D51 -2.01460 0.00001 -0.00014 0.00015 0.00001 -2.01459 D52 -0.99309 -0.00000 -0.00020 0.00015 -0.00005 -0.99314 D53 2.15288 -0.00001 -0.00027 0.00011 -0.00016 2.15271 D54 1.12818 0.00000 0.00013 0.00011 0.00024 1.12842 D55 -0.97719 0.00000 0.00015 0.00012 0.00027 -0.97692 D56 -3.06342 0.00000 0.00013 0.00011 0.00024 -3.06318 D57 -1.08254 -0.00000 0.00007 0.00012 0.00019 -1.08235 D58 3.09527 -0.00000 0.00009 0.00013 0.00022 3.09549 D59 1.00904 -0.00000 0.00007 0.00012 0.00020 1.00924 D60 -3.12162 0.00000 0.00017 0.00014 0.00031 -3.12131 D61 1.05619 0.00001 0.00019 0.00015 0.00034 1.05653 D62 -1.03004 0.00000 0.00017 0.00015 0.00032 -1.02972 D63 1.96184 0.00000 0.00012 -0.00046 -0.00034 1.96150 D64 -1.22069 -0.00000 0.00000 -0.00044 -0.00044 -1.22112 D65 -2.12995 -0.00000 0.00012 -0.00047 -0.00035 -2.13030 D66 0.97071 -0.00001 0.00001 -0.00045 -0.00044 0.97027 D67 -0.07497 -0.00000 0.00005 -0.00046 -0.00041 -0.07537 D68 3.02569 -0.00001 -0.00006 -0.00044 -0.00050 3.02519 D69 -0.00166 0.00000 -0.00002 0.00002 0.00001 -0.00165 D70 3.14098 -0.00000 -0.00002 -0.00003 -0.00005 3.14093 D71 3.13575 0.00000 0.00005 0.00006 0.00011 3.13587 D72 -0.00479 0.00000 0.00005 0.00001 0.00006 -0.00473 D73 -3.14134 0.00000 0.00004 0.00002 0.00005 -3.14129 D74 0.00767 0.00000 0.00005 0.00002 0.00006 0.00773 D75 0.00434 -0.00000 -0.00003 -0.00002 -0.00005 0.00429 D76 -3.12984 -0.00000 -0.00002 -0.00002 -0.00004 -3.12988 D77 -3.13869 -0.00000 -0.00003 -0.00005 -0.00008 -3.13877 D78 0.00306 -0.00000 -0.00003 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-0.00001 -0.00001 -0.00001 -3.14004 D97 3.14097 0.00000 0.00001 -0.00002 -0.00001 3.14096 D98 -0.00208 0.00000 0.00002 0.00000 0.00002 -0.00206 D99 -0.00199 0.00000 0.00001 0.00000 0.00002 -0.00198 D100 3.13814 0.00000 0.00002 0.00003 0.00004 3.13818 D101 -3.13927 -0.00000 -0.00013 0.00002 -0.00011 -3.13938 D102 0.00585 0.00000 -0.00029 0.00002 -0.00026 0.00559 D103 0.00183 -0.00000 -0.00011 -0.00002 -0.00013 0.00170 D104 -3.13624 -0.00000 -0.00027 -0.00001 -0.00029 -3.13652 D105 3.13976 0.00000 0.00010 -0.00002 0.00008 3.13984 D106 -0.00026 -0.00000 0.00007 -0.00003 0.00004 -0.00022 D107 -0.00135 0.00000 0.00009 0.00001 0.00010 -0.00125 D108 -3.14137 0.00000 0.00006 0.00001 0.00007 -3.14131 D109 -0.00110 0.00000 0.00007 0.00001 0.00008 -0.00102 D110 -3.14094 -0.00000 -0.00002 -0.00000 -0.00002 -3.14096 D111 3.13703 0.00000 0.00022 0.00001 0.00023 3.13726 D112 -0.00281 -0.00000 0.00013 -0.00000 0.00013 -0.00268 D113 0.00014 -0.00000 -0.00001 -0.00001 -0.00002 0.00012 D114 -3.14070 -0.00000 -0.00004 -0.00000 -0.00004 -3.14074 D115 3.14015 0.00000 0.00002 -0.00000 0.00001 3.14017 D116 -0.00069 0.00000 -0.00001 0.00000 -0.00001 -0.00070 D117 -0.00014 -0.00000 0.00001 -0.00000 0.00001 -0.00014 D118 -3.14134 -0.00000 -0.00003 -0.00001 -0.00004 -3.14138 D119 3.13970 0.00000 0.00010 0.00001 0.00011 3.13981 D120 -0.00149 0.00000 0.00006 -0.00000 0.00006 -0.00143 D121 0.00062 0.00000 -0.00003 0.00000 -0.00003 0.00058 D122 -3.14138 0.00000 0.00000 0.00001 0.00002 -3.14136 D123 3.14146 0.00000 -0.00001 -0.00000 -0.00001 3.14145 D124 -0.00053 0.00000 0.00003 0.00001 0.00004 -0.00049 Item Value Threshold Converged? Maximum Force 0.000052 0.000002 NO RMS Force 0.000010 0.000001 NO Maximum Displacement 0.010197 0.000006 NO RMS Displacement 0.001548 0.000004 NO Predicted change in Energy=-7.461705D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764767 -1.780229 2.571491 2 9 0 -3.577896 -1.141540 1.742274 3 9 0 -7.049421 -1.127925 -1.421647 4 8 0 -0.882581 0.274997 -1.279174 5 7 0 -2.122659 2.064640 0.713040 6 7 0 1.551600 -1.020350 0.240023 7 7 0 -1.798863 2.771264 -0.406424 8 7 0 -3.447359 3.819013 0.735111 9 7 0 8.668374 0.996930 -1.657208 10 6 0 -1.573922 -0.217360 -0.145721 11 6 0 -0.893240 -1.575328 0.259722 12 6 0 -1.443987 0.809453 1.015428 13 6 0 -3.058613 -0.466888 -0.481527 14 6 0 -0.818224 -2.546571 -0.932890 15 6 0 0.480007 -1.401424 0.869799 16 6 0 -3.987626 -0.912026 0.464366 17 6 0 -3.547751 -0.258232 -1.777231 18 6 0 2.666255 -0.992282 1.061918 19 6 0 -5.327074 -1.141798 0.183250 20 6 0 -4.884605 -0.474653 -2.111717 21 6 0 -3.105703 2.705833 1.373949 22 6 0 2.426667 -1.373723 2.360957 23 6 0 -5.751942 -0.913041 -1.119802 24 6 0 3.961288 -0.571600 0.496832 25 6 0 -2.624590 3.808280 -0.346599 26 6 0 5.140288 -0.574346 1.265341 27 6 0 4.033702 -0.153642 -0.844418 28 6 0 6.350338 -0.172621 0.717871 29 6 0 5.238983 0.250059 -1.403418 30 6 0 6.408859 0.243883 -0.624524 31 6 0 7.654790 0.658987 -1.194020 32 1 0 -1.532526 -2.017110 1.028359 33 1 0 -0.385649 1.023581 1.176886 34 1 0 -1.875838 0.421129 1.936679 35 1 0 -0.169653 -2.145173 -1.712573 36 1 0 -1.811447 -2.718067 -1.354702 37 1 0 -0.414880 -3.508171 -0.604540 38 1 0 -1.072970 1.232362 -1.346196 39 1 0 -2.851124 0.076013 -2.536184 40 1 0 -6.007225 -1.485060 0.952957 41 1 0 -5.250428 -0.309617 -3.118491 42 1 0 -3.528137 2.336572 2.297600 43 1 0 3.116291 -1.436859 3.189503 44 1 0 -2.625374 4.577464 -1.106435 45 1 0 5.119196 -0.895319 2.300870 46 1 0 3.129591 -0.149116 -1.440833 47 1 0 7.251172 -0.180297 1.321407 48 1 0 5.280734 0.570721 -2.438581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.467018 0.000000 3 F 8.799556 4.697028 0.000000 4 O 4.665333 4.289575 6.326010 0.000000 5 N 5.155007 3.668328 6.246787 2.951192 0.000000 6 N 2.575319 5.346324 8.760724 3.148194 4.820901 7 N 6.013008 4.805403 6.618361 2.798680 1.362850 8 N 7.243329 5.063448 6.488347 4.816169 2.198441 9 N 9.384109 12.888004 15.862521 9.585658 11.099750 10 C 3.910917 2.904229 5.695455 1.416010 2.499222 11 C 2.852236 3.097339 6.397323 2.406661 3.868635 12 C 3.742510 2.981316 6.411994 2.421987 1.458605 13 C 5.065967 2.381198 4.152992 2.433464 2.951548 14 C 3.920947 4.092237 6.409310 2.843467 5.066943 15 C 1.766447 4.158765 7.875139 3.047150 4.337286 16 C 5.270578 1.361472 3.602533 3.753699 3.521432 17 C 6.310758 3.628782 3.625534 2.763245 3.691622 18 C 2.552514 6.282880 10.029001 4.436321 5.692116 19 C 6.574330 2.343113 2.354223 4.888713 4.564011 20 C 7.453346 4.123769 2.364189 4.155875 4.696340 21 C 6.044784 3.893701 6.169762 4.229693 1.346962 22 C 1.723799 6.040815 10.206113 5.188444 5.935851 23 C 7.539573 3.601412 1.349347 5.014729 5.039602 24 C 3.997842 7.662588 11.190432 5.228192 6.634072 25 C 7.157823 5.456455 6.715727 4.048257 2.101202 26 C 4.722855 8.749622 12.494613 6.593246 7.747236 27 C 5.000015 8.099588 11.140827 4.954047 6.726606 28 C 6.100730 10.027862 13.603076 7.516892 8.763392 29 C 6.319855 9.464104 12.365437 6.122875 7.871840 30 C 6.794653 10.356467 13.551478 7.320836 8.825590 31 C 8.221999 11.748913 14.814138 8.546427 10.060380 32 H 2.777575 2.336629 6.101583 3.316759 4.136226 33 H 3.336125 3.898442 7.469084 2.615254 2.077537 34 H 3.495964 2.318778 6.359551 3.368921 2.063817 35 H 4.399946 4.955741 6.960649 2.559946 5.236445 36 H 4.788675 3.898338 5.474432 3.134793 5.219837 37 H 3.803225 4.594904 7.095799 3.871206 5.975679 38 H 5.272689 4.631275 6.426088 0.978410 2.456621 39 H 6.527529 4.507309 4.507478 2.344105 3.878499 40 H 6.968979 2.577338 2.617721 5.860221 5.267617 41 H 8.409588 5.207351 2.604858 4.775243 5.486407 42 H 5.954167 3.522517 6.183444 4.903302 2.135450 43 H 2.455505 6.855204 11.166908 6.236225 6.770521 44 H 8.089528 6.459833 7.226549 4.645254 3.142848 45 H 4.451669 8.718490 12.727391 7.085738 7.982921 46 H 4.934741 7.490491 10.225983 4.037764 6.093112 47 H 6.796759 10.879790 14.592097 8.551506 9.658082 48 H 7.142951 9.944180 12.488085 6.278386 8.183810 6 7 8 9 10 6 N 0.000000 7 N 5.100964 0.000000 8 N 6.975252 2.262393 0.000000 9 N 7.636581 10.689984 12.668004 0.000000 10 C 3.249997 3.008394 4.536292 10.424188 0.000000 11 C 2.507117 4.489629 5.987356 10.085414 1.572192 12 C 3.594854 2.448734 3.626228 10.461260 1.555473 13 C 4.699045 3.475376 4.472168 11.876329 1.542510 14 C 3.053055 5.433064 7.086271 10.152663 2.572147 15 C 1.300057 4.922735 6.534165 8.898720 2.579131 16 C 5.544826 4.372136 4.769478 12.973801 2.584712 17 C 5.536562 3.757069 4.790185 12.281024 2.561151 18 C 1.385191 6.021427 7.786632 6.883025 4.476382 19 C 6.879981 5.301702 5.333622 14.277044 3.879299 20 C 6.874097 4.792265 5.348427 13.640211 3.859011 21 C 6.071302 2.209489 1.328161 12.277506 3.633292 22 C 2.321416 6.534096 8.007000 7.792596 4.860588 23 C 7.429830 5.450673 5.580694 14.556177 4.346108 24 C 2.464533 6.720859 8.615237 5.408958 5.583628 25 C 6.410956 1.326954 1.359103 11.711208 4.165338 26 C 3.758839 7.882874 9.660767 4.843303 6.870163 27 C 2.843944 6.539551 8.616448 4.844030 5.651343 28 C 4.896413 8.737275 10.579617 3.518827 7.971303 29 C 4.232213 7.541999 9.631369 3.518941 6.943770 30 C 5.093004 8.590805 10.572379 2.595943 8.010417 31 C 6.490422 9.718723 11.703206 1.164517 9.329311 32 H 3.335692 5.005802 6.149220 10.970645 2.149250 33 H 2.967879 2.749262 4.169373 9.487261 2.168229 34 H 4.087033 3.319516 3.931801 11.154728 2.198912 35 H 2.835590 5.341507 7.232291 9.380117 2.853674 36 H 4.090902 5.570650 7.055277 11.122920 2.787756 37 H 3.281705 6.433191 8.042276 10.193603 3.518995 38 H 3.805150 1.943787 4.081706 9.749150 1.947764 39 H 5.319146 3.592702 5.006687 11.589629 2.726100 40 H 7.606581 6.137957 5.893519 15.111136 4.740078 41 H 7.619209 5.362875 5.928481 14.056153 4.728908 42 H 6.426997 3.238996 2.155349 12.891471 4.038731 43 H 3.364694 7.402549 8.759551 7.761415 5.882941 44 H 7.113057 2.106061 2.154577 11.860536 5.001886 45 H 4.121949 8.284493 9.902646 5.643017 7.158440 46 H 2.464626 5.821364 7.983549 5.660243 4.879038 47 H 5.861757 9.674722 11.436642 3.502352 8.946291 48 H 4.859307 7.687181 9.838869 3.502613 7.270804 11 12 13 14 15 11 C 0.000000 12 C 2.561561 0.000000 13 C 2.543016 2.544983 0.000000 14 C 1.539891 3.930703 3.090008 0.000000 15 C 1.512695 2.934441 3.901445 2.499291 0.000000 16 C 3.171289 3.120458 1.398544 3.830035 4.512608 17 C 3.595879 3.655779 1.400586 3.660563 4.953432 18 C 3.695060 4.488039 5.952510 4.305423 2.232484 19 C 4.455635 4.424734 2.458322 4.852719 5.853285 20 C 4.771394 4.823465 2.447821 4.713590 6.207045 21 C 4.946194 2.546781 3.675754 6.175907 5.475496 22 C 3.934160 4.643131 6.244225 4.770149 2.452305 23 C 5.093986 5.107315 2.803653 5.200474 6.560047 24 C 4.962875 5.602968 7.088523 5.365478 3.598198 25 C 5.687569 3.498843 4.299261 6.632559 6.185400 26 C 6.198120 6.732758 8.383619 6.650245 4.749603 27 C 5.245481 5.864440 7.108497 5.410649 4.138145 28 C 7.392354 7.861584 9.489652 7.729743 5.999485 29 C 6.610766 7.129223 8.379379 6.688220 5.526551 30 C 7.577075 8.042170 9.495192 7.753222 6.331771 31 C 8.954013 9.364403 10.795936 9.062878 7.744815 32 H 1.093005 2.827979 2.647996 2.153382 2.110569 33 H 2.802350 1.091787 3.480886 4.169444 2.593128 34 H 2.786310 1.089034 2.834652 4.261481 3.163849 35 H 2.176752 4.218499 3.560646 1.090720 2.764755 36 H 2.180669 4.265670 2.717657 1.092624 3.454376 37 H 2.170635 4.724958 4.031606 1.093240 2.722660 38 H 3.239506 2.427709 2.752795 3.809994 3.776136 39 H 3.791744 3.889976 2.135277 3.685265 4.987983 40 H 5.161547 5.108017 3.433472 5.622185 6.488305 41 H 5.656804 5.729799 3.432545 5.424504 7.066568 42 H 5.137956 2.884396 3.975348 6.451727 5.663608 43 H 4.967809 5.528893 7.248913 5.805686 3.511733 44 H 6.536323 4.482843 5.101342 7.351720 7.021111 45 H 6.385772 6.901738 8.648806 6.959655 4.881207 46 H 4.594469 5.279175 6.270177 4.646617 3.731969 47 H 8.330950 8.756655 10.470165 8.706105 6.895199 48 H 7.071373 7.563666 8.628523 7.012981 6.154812 16 17 18 19 20 16 C 0.000000 17 C 2.376066 0.000000 18 C 6.681141 6.871205 0.000000 19 C 1.387783 2.791087 8.042868 0.000000 20 C 2.762619 1.394954 8.207033 2.430583 0.000000 21 C 3.833280 4.348681 6.862137 4.599622 5.042802 22 C 6.704727 7.352726 1.374919 8.057089 8.617878 23 C 2.371160 2.391536 8.696678 1.389528 1.388651 24 C 7.956266 7.852084 1.474247 9.311129 9.223001 25 C 4.979641 4.408567 7.281645 5.664578 5.154302 26 C 9.169209 9.210819 2.517318 10.538433 10.578891 27 C 8.162705 7.639339 2.491454 9.468721 9.013617 28 C 10.367472 10.208086 3.789812 11.729751 11.589725 29 C 9.485218 8.809358 3.773621 10.774801 10.174179 30 C 10.517067 10.035683 4.287106 11.845030 11.413605 31 C 11.864408 11.255148 5.718516 13.178334 12.623935 32 H 2.750784 3.876353 4.322171 3.984843 4.845171 33 H 4.150722 4.513174 3.659377 5.485787 5.770634 34 H 2.899079 4.129158 4.836687 4.174720 5.122950 35 H 4.564716 3.869919 4.131505 5.585687 5.018040 36 H 3.362521 3.040406 5.372913 4.148440 3.879469 37 H 4.543901 4.663923 4.312792 5.509081 5.608231 38 H 4.046202 2.920994 4.972912 5.106196 4.245996 39 H 3.357254 1.083060 6.673009 3.874108 2.149058 40 H 2.155428 3.874021 8.688151 1.082997 3.416639 41 H 3.846352 2.168116 8.978625 3.405862 1.083816 42 H 3.758360 4.830905 7.139935 4.450361 5.402321 43 H 7.626759 8.394466 2.219639 8.967442 9.645885 44 H 5.870063 4.968370 7.982804 6.455418 5.624820 45 H 9.290169 9.599623 2.749786 10.661596 10.941843 46 H 7.407199 6.686701 2.681300 8.668233 8.048814 47 H 11.295155 11.234962 4.663488 12.666182 12.615469 48 H 9.824873 8.891946 4.640255 11.060394 10.224176 21 22 23 24 25 21 C 0.000000 22 C 6.944356 0.000000 23 C 5.130070 8.900424 0.000000 24 C 7.839214 2.544293 9.852762 0.000000 25 C 2.099320 7.726526 5.715685 7.954150 0.000000 26 C 8.875119 3.033664 11.155460 1.407357 9.060854 27 C 8.004302 3.787557 9.818928 1.406728 7.763858 28 C 9.906193 4.420132 12.263378 2.432201 9.875727 29 C 9.131176 4.971550 11.055933 2.432812 8.695607 30 C 10.029058 5.233316 12.225745 2.813015 9.715213 31 C 11.250434 6.641012 13.498787 4.244441 10.784332 32 H 4.990041 4.226697 4.861793 5.705612 6.084265 33 H 3.204294 3.880491 6.149990 4.680058 3.884380 34 H 2.655015 4.681137 5.113342 6.093497 4.152924 35 H 6.455949 4.891795 5.747302 4.941890 6.583024 36 H 6.208005 5.794392 4.340599 6.431171 6.653622 37 H 7.054700 4.628653 5.956880 5.383987 7.647209 38 H 3.701663 5.725566 5.152357 5.656393 3.168923 39 H 4.719100 7.344303 3.376257 7.485154 4.333061 40 H 5.114650 8.551339 2.165341 10.020664 6.414867 41 H 5.820206 9.491809 2.147183 9.899237 5.615647 42 H 1.080711 7.016408 5.213821 8.233573 3.158182 43 H 7.692292 1.079841 9.873705 2.951808 8.542436 44 H 3.144205 8.541811 6.318326 8.512781 1.081201 45 H 9.026431 2.735360 11.396620 2.167971 9.439235 46 H 7.413004 4.055536 8.920105 2.150525 7.068870 47 H 10.751622 5.077478 13.250561 3.414144 10.780615 48 H 9.456555 5.912878 11.209847 3.415038 8.795017 26 27 28 29 30 26 C 0.000000 27 C 2.419216 0.000000 28 C 1.387561 2.794264 0.000000 29 C 2.794934 1.388581 2.431797 0.000000 30 C 2.418752 2.418213 1.406743 1.405462 0.000000 31 C 3.727236 3.727582 2.459369 2.459105 1.431426 32 H 6.831118 6.161387 8.101733 7.543668 8.420790 33 H 5.753014 5.000219 6.856757 6.236409 7.072365 34 H 7.118123 6.556487 8.337145 7.861691 8.673372 35 H 6.287363 4.731604 7.232447 5.923348 7.082956 36 H 7.732191 6.403313 8.797135 7.649882 8.768109 37 H 6.554668 5.576763 7.657861 6.835837 7.787280 38 H 6.977742 5.315156 7.831976 6.388188 7.581271 39 H 8.873399 7.093351 9.763072 8.170880 9.456739 40 H 11.189014 10.287052 12.429285 11.620686 12.634747 41 H 11.280737 9.559853 12.219419 10.643423 11.935879 42 H 9.202206 8.558905 10.313867 9.742354 10.567027 43 H 2.922823 4.331374 4.262196 5.333520 5.311563 44 H 9.616234 8.172840 10.317694 8.981244 10.031427 45 H 1.084338 3.408991 2.131639 3.879173 3.393956 46 H 3.398102 1.083119 3.877340 2.147154 3.402118 47 H 2.148081 3.878611 1.084351 3.414496 2.162421 48 H 3.879425 2.149686 3.414645 1.084495 2.161086 31 32 33 34 35 31 C 0.000000 32 H 9.823810 0.000000 33 H 8.390637 3.253181 0.000000 34 H 10.034477 2.624484 1.777891 0.000000 35 H 8.327912 3.063745 4.293790 4.776402 0.000000 36 H 10.051863 2.499623 4.737274 4.548833 1.775322 37 H 9.101224 2.477651 4.869405 4.902202 1.773595 38 H 8.747898 4.050773 2.623346 3.475624 3.515388 39 H 10.607332 4.338874 4.556681 4.590946 3.578028 40 H 13.994896 4.506850 6.159995 4.655065 6.451205 41 H 13.083823 5.825349 6.625236 6.121813 5.582127 42 H 11.834845 4.954592 3.585412 2.555245 6.888174 43 H 6.648746 5.159334 4.729479 5.472023 5.943861 44 H 11.001996 7.017126 4.781214 5.205523 7.182744 45 H 4.589047 6.864627 5.937073 7.127143 6.755870 46 H 4.603409 5.596575 4.537024 6.065236 3.865631 47 H 2.682289 8.978480 7.732480 9.167474 8.254357 48 H 2.681952 8.070753 6.736809 8.389386 6.132690 36 37 38 39 40 36 H 0.000000 37 H 1.771272 0.000000 38 H 4.018869 4.843117 0.000000 39 H 3.206822 4.744776 2.432087 0.000000 40 H 4.944710 6.147609 6.084189 4.957018 0.000000 41 H 4.553918 6.319273 4.792690 2.498890 4.304776 42 H 6.468053 7.230200 4.530384 5.379028 4.749612 43 H 6.824506 5.581600 6.726604 8.407277 9.393775 44 H 7.344990 8.397360 3.695558 4.728446 7.241008 45 H 8.044838 6.774540 7.494734 9.373717 11.223276 46 H 5.569631 4.954384 4.424812 6.084359 9.539203 47 H 9.784319 8.576268 8.854549 10.816796 13.327538 48 H 7.892398 7.241622 6.480789 8.147477 11.964397 41 42 43 44 45 41 H 0.000000 42 H 6.269182 0.000000 43 H 10.538664 7.693029 0.000000 44 H 5.901087 4.174211 9.359160 0.000000 45 H 11.715017 9.231550 2.257114 10.076679 0.000000 46 H 8.547808 8.029936 4.806087 7.454663 4.302986 47 H 13.267231 11.112204 4.708075 11.228395 2.452738 48 H 10.589742 10.156075 6.355354 8.962988 4.963644 46 47 48 46 H 0.000000 47 H 4.961690 0.000000 48 H 2.478120 4.310935 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2689922 0.0620674 0.0589322 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1418303273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000005 -0.000081 0.000018 Rot= 1.000000 -0.000027 -0.000007 0.000011 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2839 2508. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2431 663. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400894 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 -0.000009926 0.000007315 -0.000023788 2 9 -0.000002358 -0.000002794 -0.000000695 3 9 0.000013349 0.000001433 0.000005561 4 8 0.000010827 0.000001735 -0.000001224 5 7 0.000007234 -0.000021370 -0.000008953 6 7 0.000022892 0.000004313 -0.000006464 7 7 0.000005693 -0.000003641 -0.000004483 8 7 -0.000005097 -0.000021815 -0.000008229 9 7 -0.000003009 0.000002294 0.000002987 10 6 -0.000005388 0.000006581 0.000011221 11 6 0.000001806 -0.000007191 -0.000011963 12 6 -0.000001501 0.000003994 0.000005708 13 6 -0.000000638 0.000006150 -0.000028745 14 6 0.000002607 -0.000005109 -0.000017542 15 6 -0.000008854 -0.000015099 0.000047413 16 6 -0.000025779 -0.000008071 0.000014281 17 6 0.000002405 0.000000973 0.000005393 18 6 -0.000032975 -0.000003223 -0.000014346 19 6 0.000028338 -0.000000442 0.000021512 20 6 -0.000007952 -0.000001489 0.000008509 21 6 0.000003029 0.000021145 0.000014195 22 6 0.000015612 -0.000005778 0.000007387 23 6 -0.000014652 0.000006192 -0.000029721 24 6 0.000016066 0.000003278 0.000003611 25 6 -0.000009154 0.000014647 0.000030803 26 6 0.000010037 0.000000340 -0.000000001 27 6 -0.000000371 0.000008628 -0.000023694 28 6 -0.000008735 -0.000006574 0.000013446 29 6 -0.000003580 -0.000000792 0.000007051 30 6 -0.000001250 0.000005006 -0.000010141 31 6 -0.000002128 0.000002720 -0.000002547 32 1 0.000004853 -0.000000577 -0.000002801 33 1 0.000000204 -0.000001699 0.000001470 34 1 -0.000000071 -0.000001729 -0.000001472 35 1 -0.000000696 0.000003397 0.000000163 36 1 0.000003058 0.000001863 -0.000000500 37 1 -0.000002012 0.000003339 -0.000003583 38 1 -0.000005083 0.000001883 0.000000954 39 1 0.000002911 0.000003188 0.000003466 40 1 -0.000004818 -0.000003174 -0.000003556 41 1 -0.000002881 0.000003662 -0.000001074 42 1 0.000000954 -0.000002149 0.000003347 43 1 0.000002709 -0.000004250 -0.000004160 44 1 0.000000558 -0.000001274 0.000005239 45 1 -0.000000543 -0.000002653 -0.000001993 46 1 0.000002976 0.000002010 0.000002420 47 1 0.000002457 -0.000000586 -0.000000181 48 1 -0.000001124 0.000005396 -0.000004277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047413 RMS 0.000010568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021769 RMS 0.000004952 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= -7.39D-08 DEPred=-7.46D-08 R= 9.90D-01 Trust test= 9.90D-01 RLast= 5.35D-03 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00241 0.00364 0.00385 0.00579 Eigenvalues --- 0.00728 0.00958 0.01241 0.01371 0.01462 Eigenvalues --- 0.01698 0.01732 0.01763 0.02000 0.02017 Eigenvalues --- 0.02036 0.02081 0.02087 0.02115 0.02119 Eigenvalues --- 0.02129 0.02130 0.02140 0.02162 0.02166 Eigenvalues --- 0.02189 0.02197 0.02227 0.02233 0.02242 Eigenvalues --- 0.02392 0.02414 0.02445 0.02899 0.03733 Eigenvalues --- 0.03932 0.04616 0.04847 0.05065 0.05266 Eigenvalues --- 0.05510 0.05624 0.05625 0.05865 0.06259 Eigenvalues --- 0.07228 0.08001 0.08142 0.09387 0.12868 Eigenvalues --- 0.14871 0.15690 0.15987 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16026 0.16100 0.16124 0.16244 0.17167 Eigenvalues --- 0.17767 0.18952 0.19468 0.20680 0.21972 Eigenvalues --- 0.22417 0.22757 0.23476 0.23645 0.23934 Eigenvalues --- 0.24283 0.24596 0.24790 0.24989 0.25005 Eigenvalues --- 0.25060 0.25303 0.25698 0.25742 0.26165 Eigenvalues --- 0.26775 0.27166 0.27686 0.28554 0.30151 Eigenvalues --- 0.31030 0.31762 0.32937 0.33569 0.34426 Eigenvalues --- 0.34519 0.34630 0.34676 0.34805 0.35058 Eigenvalues --- 0.35330 0.35436 0.35459 0.35528 0.35577 Eigenvalues --- 0.35629 0.35636 0.35794 0.35923 0.36093 Eigenvalues --- 0.36341 0.40283 0.40810 0.41123 0.41357 Eigenvalues --- 0.41925 0.42445 0.43561 0.44582 0.45188 Eigenvalues --- 0.45682 0.46156 0.46554 0.46987 0.47082 Eigenvalues --- 0.47380 0.47923 0.48265 0.50322 0.51071 Eigenvalues --- 0.51485 0.52652 0.54036 0.55182 0.60556 Eigenvalues --- 0.62033 0.65964 1.26045 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.74458656D-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: 0.91150 0.47692 -0.63355 0.24514 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00040375 RMS(Int)= 0.00000003 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 3.33810 -0.00002 -0.00006 -0.00007 -0.00013 3.33797 R2 3.25751 0.00001 0.00002 0.00002 0.00004 3.25755 R3 2.57281 -0.00000 -0.00001 -0.00000 -0.00001 2.57280 R4 2.54990 -0.00001 0.00001 -0.00002 -0.00001 2.54989 R5 2.67587 0.00001 0.00003 0.00001 0.00004 2.67591 R6 1.84893 0.00000 0.00001 -0.00000 0.00001 1.84893 R7 2.57541 0.00000 0.00003 -0.00000 0.00002 2.57544 R8 2.75636 -0.00001 0.00000 -0.00002 -0.00001 2.75635 R9 2.54539 0.00001 -0.00001 0.00001 0.00000 2.54539 R10 2.45675 0.00001 0.00001 0.00002 0.00003 2.45678 R11 2.61763 -0.00002 -0.00002 -0.00003 -0.00006 2.61757 R12 2.50758 0.00001 0.00000 0.00002 0.00002 2.50760 R13 2.50986 -0.00001 -0.00000 -0.00001 -0.00002 2.50984 R14 2.56833 -0.00001 -0.00002 -0.00002 -0.00004 2.56829 R15 2.20062 -0.00000 -0.00001 -0.00000 -0.00001 2.20061 R16 2.97101 0.00001 -0.00002 0.00004 0.00002 2.97104 R17 2.93942 -0.00000 0.00000 -0.00002 -0.00002 2.93940 R18 2.91492 0.00001 0.00001 0.00001 0.00002 2.91494 R19 2.90997 0.00001 0.00001 0.00001 0.00003 2.91000 R20 2.85858 0.00000 0.00002 0.00001 0.00003 2.85861 R21 2.06548 -0.00000 0.00001 -0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 0.00000 2.05798 R24 2.64286 0.00002 0.00002 0.00004 0.00006 2.64293 R25 2.64672 -0.00001 -0.00002 -0.00002 -0.00004 2.64669 R26 2.06116 -0.00000 -0.00001 -0.00001 -0.00001 2.06115 R27 2.06476 -0.00000 0.00000 -0.00001 -0.00001 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00001 -0.00001 2.06592 R29 2.62253 -0.00002 -0.00000 -0.00003 -0.00003 2.62250 R30 2.63608 0.00000 0.00001 0.00001 0.00002 2.63610 R31 2.04669 0.00000 -0.00000 0.00001 0.00000 2.04669 R32 2.59822 0.00000 0.00001 0.00001 0.00002 2.59824 R33 2.78592 0.00001 0.00001 0.00003 0.00004 2.78596 R34 2.62583 0.00002 0.00001 0.00003 0.00003 2.62586 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62417 -0.00001 -0.00002 -0.00002 -0.00003 2.62414 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 0.00001 -0.00000 0.00000 2.04225 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 -0.00001 0.00000 -0.00000 2.65952 R41 2.65833 0.00001 -0.00000 0.00002 0.00002 2.65835 R42 2.04317 -0.00000 0.00000 -0.00000 0.00000 2.04318 R43 2.62211 -0.00001 -0.00001 -0.00002 -0.00003 2.62208 R44 2.04910 0.00000 0.00001 0.00000 0.00001 2.04911 R45 2.62404 -0.00001 0.00000 -0.00001 -0.00001 2.62403 R46 2.04680 -0.00000 -0.00000 -0.00001 -0.00001 2.04679 R47 2.65836 0.00001 0.00000 0.00002 0.00002 2.65838 R48 2.04913 0.00000 0.00000 0.00001 0.00001 2.04914 R49 2.65594 -0.00000 -0.00001 -0.00000 -0.00001 2.65593 R50 2.04940 0.00000 0.00000 0.00001 0.00001 2.04941 R51 2.70500 -0.00000 0.00001 -0.00001 0.00000 2.70501 A1 1.55799 0.00000 0.00002 0.00001 0.00002 1.55801 A2 1.87555 -0.00000 0.00001 -0.00003 -0.00003 1.87552 A3 2.10125 0.00001 0.00001 0.00003 0.00004 2.10129 A4 1.90670 -0.00000 0.00001 -0.00001 -0.00000 1.90669 A5 2.27509 -0.00001 -0.00002 -0.00002 -0.00004 2.27506 A6 1.96253 -0.00000 0.00000 -0.00001 -0.00001 1.96252 A7 1.79294 -0.00001 -0.00001 -0.00001 -0.00002 1.79292 A8 1.79310 0.00000 0.00003 -0.00001 0.00001 1.79311 A9 1.87064 -0.00000 -0.00002 -0.00000 -0.00003 1.87062 A10 1.90415 -0.00000 -0.00000 -0.00006 -0.00006 1.90409 A11 1.93042 -0.00000 0.00003 -0.00007 -0.00003 1.93038 A12 1.91932 -0.00000 -0.00002 0.00008 0.00006 1.91938 A13 1.91043 0.00000 0.00001 0.00003 0.00004 1.91047 A14 1.92805 0.00000 0.00000 0.00002 0.00002 1.92807 A15 1.94566 0.00000 0.00000 -0.00001 -0.00001 1.94565 A16 1.97986 -0.00000 -0.00001 0.00002 0.00000 1.97986 A17 1.85172 0.00000 0.00001 0.00001 0.00003 1.85174 A18 1.91839 0.00000 0.00001 -0.00000 0.00001 1.91840 A19 1.89463 0.00000 0.00001 0.00001 0.00002 1.89465 A20 1.86902 -0.00000 -0.00002 -0.00003 -0.00005 1.86897 A21 1.95459 -0.00000 0.00005 -0.00007 -0.00002 1.95457 A22 1.88906 0.00000 0.00000 0.00001 0.00001 1.88907 A23 1.87309 -0.00000 -0.00003 0.00000 -0.00002 1.87307 A24 1.89741 -0.00000 0.00000 0.00000 0.00000 1.89741 A25 1.94225 0.00000 -0.00003 0.00004 0.00001 1.94226 A26 1.90628 0.00000 0.00001 0.00002 0.00003 1.90631 A27 2.14554 0.00000 -0.00004 0.00002 -0.00003 2.14551 A28 2.10999 -0.00000 0.00003 -0.00003 0.00000 2.10999 A29 2.02764 0.00000 0.00001 0.00001 0.00002 2.02767 A30 1.92888 -0.00000 -0.00002 -0.00001 -0.00003 1.92884 A31 1.93232 -0.00000 0.00000 -0.00001 -0.00000 1.93232 A32 1.91786 -0.00000 0.00001 -0.00001 -0.00000 1.91785 A33 1.89898 0.00000 0.00001 0.00001 0.00002 1.89900 A34 1.89548 0.00000 0.00001 0.00001 0.00002 1.89551 A35 1.88943 0.00000 0.00000 -0.00000 0.00000 1.88943 A36 1.97866 0.00000 0.00000 0.00001 0.00001 1.97867 A37 2.10623 0.00002 0.00003 0.00005 0.00008 2.10631 A38 2.19766 -0.00002 -0.00003 -0.00007 -0.00009 2.19757 A39 2.08125 0.00001 -0.00001 0.00002 0.00002 2.08127 A40 2.04057 -0.00000 0.00002 -0.00000 0.00001 2.04058 A41 2.16136 -0.00000 -0.00001 -0.00002 -0.00003 2.16133 A42 2.13342 0.00000 -0.00001 0.00000 -0.00000 2.13341 A43 2.05965 -0.00001 -0.00002 -0.00001 -0.00003 2.05962 A44 2.09009 0.00000 0.00002 0.00001 0.00004 2.09013 A45 1.99847 0.00000 0.00001 0.00001 0.00002 1.99849 A46 2.07741 0.00000 0.00001 0.00001 0.00001 2.07743 A47 2.20730 -0.00001 -0.00002 -0.00002 -0.00003 2.20727 A48 2.04633 0.00000 -0.00000 0.00001 0.00001 2.04634 A49 2.11141 0.00000 0.00001 0.00002 0.00003 2.11145 A50 2.12544 -0.00001 -0.00000 -0.00003 -0.00004 2.12540 A51 2.06721 -0.00000 -0.00000 -0.00001 -0.00001 2.06720 A52 2.12068 0.00000 0.00000 0.00001 0.00001 2.12069 A53 2.09529 -0.00000 -0.00000 0.00000 -0.00000 2.09529 A54 1.92912 0.00000 -0.00002 0.00002 0.00000 1.92913 A55 2.14359 -0.00000 0.00002 -0.00001 0.00002 2.14361 A56 2.21045 -0.00000 -0.00001 -0.00001 -0.00002 2.21043 A57 1.92710 -0.00001 -0.00003 -0.00002 -0.00005 1.92706 A58 2.10389 0.00001 0.00004 0.00001 0.00005 2.10394 A59 2.25219 0.00000 -0.00001 0.00001 -0.00000 2.25218 A60 2.06868 -0.00000 -0.00001 -0.00002 -0.00003 2.06865 A61 2.08411 0.00000 0.00000 0.00001 0.00001 2.08412 A62 2.13039 0.00000 0.00001 0.00001 0.00002 2.13041 A63 2.12473 -0.00001 -0.00001 -0.00001 -0.00003 2.12470 A64 2.08917 0.00000 0.00001 -0.00000 0.00001 2.08917 A65 2.06929 0.00001 0.00001 0.00001 0.00002 2.06931 A66 2.00288 0.00001 -0.00001 0.00002 0.00001 2.00289 A67 2.12321 -0.00001 -0.00000 -0.00002 -0.00002 2.12318 A68 2.15709 0.00000 0.00001 0.00000 0.00001 2.15710 A69 2.11128 -0.00000 0.00000 -0.00001 -0.00001 2.11127 A70 2.10107 0.00000 -0.00002 0.00001 -0.00001 2.10105 A71 2.07083 0.00000 0.00002 0.00000 0.00002 2.07085 A72 2.11168 -0.00001 -0.00001 -0.00001 -0.00003 2.11165 A73 2.07520 0.00000 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D80 -3.13958 -0.00000 0.00000 -0.00003 -0.00003 -3.13961 D81 -0.00109 -0.00000 0.00001 -0.00001 -0.00000 -0.00109 D82 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D83 3.13296 -0.00000 -0.00000 0.00000 -0.00000 3.13296 D84 -0.00727 0.00000 -0.00001 0.00001 -0.00000 -0.00727 D85 -0.00037 -0.00000 0.00001 -0.00013 -0.00012 -0.00050 D86 -3.14056 -0.00000 0.00007 -0.00012 -0.00005 -3.14061 D87 3.14010 -0.00000 -0.00004 0.00001 -0.00003 3.14007 D88 -0.00008 0.00000 0.00003 0.00002 0.00005 -0.00004 D89 -3.09546 0.00000 0.00014 0.00004 0.00018 -3.09527 D90 0.04666 0.00000 0.00016 -0.00000 0.00016 0.04682 D91 0.04730 -0.00000 0.00019 -0.00010 0.00008 0.04738 D92 -3.09377 -0.00000 0.00021 -0.00014 0.00006 -3.09371 D93 -3.14131 -0.00000 0.00001 -0.00002 -0.00001 -3.14132 D94 0.00170 -0.00000 -0.00001 0.00001 -0.00000 0.00170 D95 0.00012 -0.00000 0.00001 -0.00001 -0.00000 0.00012 D96 -3.14004 0.00000 -0.00001 0.00002 0.00001 -3.14004 D97 3.14096 0.00000 -0.00002 0.00004 0.00002 3.14099 D98 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3.14017 D116 -0.00070 0.00000 0.00000 0.00001 0.00001 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00001 -0.00001 -0.00015 D118 -3.14138 0.00000 -0.00000 0.00001 0.00001 -3.14137 D119 3.13981 -0.00000 -0.00000 -0.00001 -0.00001 3.13980 D120 -0.00143 0.00000 -0.00001 0.00001 0.00000 -0.00143 D121 0.00058 0.00000 0.00000 0.00001 0.00001 0.00059 D122 -3.14136 -0.00000 0.00001 -0.00001 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00001 0.00001 3.14146 D124 -0.00049 -0.00000 0.00000 -0.00001 -0.00001 -0.00050 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.002855 0.000006 NO RMS Displacement 0.000404 0.000004 NO Predicted change in Energy=-2.148471D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764708 -1.779598 2.571558 2 9 0 -3.577889 -1.141386 1.742340 3 9 0 -7.049405 -1.127973 -1.421564 4 8 0 -0.882669 0.275247 -1.279194 5 7 0 -2.122960 2.064637 0.713108 6 7 0 1.551728 -1.020294 0.240006 7 7 0 -1.799666 2.771240 -0.406529 8 7 0 -3.448177 3.818610 0.735329 9 7 0 8.668791 0.996116 -1.657127 10 6 0 -1.573935 -0.217233 -0.145726 11 6 0 -0.893101 -1.575180 0.259583 12 6 0 -1.444006 0.809590 1.015404 13 6 0 -3.058625 -0.466820 -0.481530 14 6 0 -0.817847 -2.546234 -0.933186 15 6 0 0.480075 -1.401185 0.869828 16 6 0 -3.987629 -0.911934 0.464430 17 6 0 -3.547767 -0.258205 -1.777217 18 6 0 2.666317 -0.992096 1.061934 19 6 0 -5.327054 -1.141740 0.183317 20 6 0 -4.884632 -0.474656 -2.111689 21 6 0 -3.105932 2.705681 1.374271 22 6 0 2.426686 -1.373323 2.361037 23 6 0 -5.751931 -0.913029 -1.119760 24 6 0 3.961428 -0.571615 0.496828 25 6 0 -2.625648 3.808058 -0.346540 26 6 0 5.140397 -0.574470 1.265382 27 6 0 4.033926 -0.153778 -0.844465 28 6 0 6.350507 -0.172957 0.717927 29 6 0 5.239285 0.249708 -1.403441 30 6 0 6.409129 0.243439 -0.624507 31 6 0 7.655138 0.658324 -1.193996 32 1 0 -1.532364 -2.017169 1.028122 33 1 0 -0.385682 1.023911 1.176699 34 1 0 -1.875673 0.421203 1.936715 35 1 0 -0.169180 -2.144645 -1.712682 36 1 0 -1.810995 -2.717717 -1.355172 37 1 0 -0.414500 -3.507860 -0.604927 38 1 0 -1.073334 1.232557 -1.346265 39 1 0 -2.851120 0.076034 -2.536159 40 1 0 -6.007229 -1.485001 0.953005 41 1 0 -5.250477 -0.309653 -3.118462 42 1 0 -3.528000 2.336434 2.298096 43 1 0 3.116295 -1.436359 3.189603 44 1 0 -2.626885 4.577136 -1.106484 45 1 0 5.119209 -0.895387 2.300931 46 1 0 3.129837 -0.149187 -1.440903 47 1 0 7.251331 -0.180708 1.321487 48 1 0 5.281120 0.570282 -2.438636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466885 0.000000 3 F 8.799431 4.697009 0.000000 4 O 4.665247 4.289608 6.325973 0.000000 5 N 5.154668 3.668068 6.246555 2.951187 0.000000 6 N 2.575282 5.346461 8.760816 3.148442 4.821199 7 N 6.012915 4.805035 6.617697 2.798644 1.362863 8 N 7.242932 5.062851 6.487659 4.816177 2.198434 9 N 9.384077 12.888230 15.862816 9.586077 11.100525 10 C 3.910737 2.904252 5.695435 1.416029 2.499191 11 C 2.852253 3.097553 6.397368 2.406663 3.868657 12 C 3.742182 2.981309 6.411978 2.421942 1.458597 13 C 5.065827 2.381233 4.152964 2.433458 2.951424 14 C 3.921153 4.092661 6.409547 2.843358 5.066926 15 C 1.766380 4.158827 7.875163 3.047260 4.337312 16 C 5.270439 1.361466 3.602515 3.753719 3.521194 17 C 6.310619 3.628802 3.625528 2.763213 3.691529 18 C 2.552497 6.282941 10.029032 4.436479 5.692317 19 C 6.574201 2.343104 2.354214 4.888697 4.563743 20 C 7.453235 4.123790 2.364178 4.155853 4.696203 21 C 6.044260 3.893346 6.169649 4.229750 1.346962 22 C 1.723819 6.040819 10.206104 5.188535 5.935867 23 C 7.539452 3.601419 1.349343 5.014692 5.039378 24 C 3.997843 7.662718 11.190541 5.228452 6.634484 25 C 7.157633 5.455930 6.714887 4.048280 2.101206 26 C 4.722826 8.749708 12.494691 6.593497 7.747661 27 C 5.000030 8.099794 11.141020 4.954388 6.727158 28 C 6.100688 10.027977 13.603202 7.517195 8.763932 29 C 6.319853 9.464335 12.365687 6.123267 7.872509 30 C 6.794631 10.356652 13.551686 7.321198 8.826241 31 C 8.221976 11.749124 14.814392 8.546821 10.061111 32 H 2.777620 2.336937 6.101588 3.316773 4.136324 33 H 3.335970 3.898544 7.469054 2.615130 2.077537 34 H 3.495448 2.318837 6.359677 3.368892 2.063793 35 H 4.400013 4.956108 6.961024 2.559855 5.236389 36 H 4.788895 3.898887 5.474727 3.134549 5.219772 37 H 3.803613 4.595312 7.095964 3.871139 5.975682 38 H 5.272647 4.631186 6.425823 0.978414 2.456642 39 H 6.527354 4.507312 4.507499 2.344024 3.878466 40 H 6.968904 2.577366 2.617667 5.860231 5.267355 41 H 8.409490 5.207373 2.604851 4.775225 5.486306 42 H 5.953473 3.522298 6.183711 4.903394 2.135461 43 H 2.455556 6.855193 11.166889 6.236301 6.770509 44 H 8.089435 6.459233 7.225387 4.645252 3.142850 45 H 4.451601 8.718489 12.727381 7.085917 7.983228 46 H 4.934767 7.490733 10.226209 4.038130 6.093657 47 H 6.796721 10.879891 14.592213 8.551806 9.658625 48 H 7.142965 9.944466 12.488408 6.278824 8.184558 6 7 8 9 10 6 N 0.000000 7 N 5.101528 0.000000 8 N 6.975628 2.262391 0.000000 9 N 7.636597 10.691289 12.669303 0.000000 10 C 3.250149 3.008313 4.536196 10.424490 0.000000 11 C 2.507085 4.489648 5.987297 10.085392 1.572206 12 C 3.595016 2.448767 3.626203 10.461638 1.555464 13 C 4.699181 3.475002 4.471846 11.876637 1.542518 14 C 3.052828 5.432943 7.086171 10.152273 2.572160 15 C 1.300074 4.922951 6.534181 8.898743 2.579157 16 C 5.544961 4.371674 4.768904 12.974076 2.584728 17 C 5.536679 3.756618 4.789909 12.281369 2.561143 18 C 1.385161 6.021967 7.786951 6.883021 4.476449 19 C 6.880088 5.301113 5.332914 14.277302 3.879289 20 C 6.874222 4.791704 5.347995 13.640567 3.859014 21 C 6.071511 2.209497 1.328152 12.278277 3.633295 22 C 2.321411 6.534438 8.007066 7.792546 4.860594 23 C 7.429933 5.450040 5.580058 14.556470 4.346092 24 C 2.464534 6.721677 8.615869 5.408934 5.583790 25 C 6.411513 1.326965 1.359083 11.712771 4.165260 26 C 3.758816 7.883751 9.661455 4.843281 6.870305 27 C 2.843983 6.540514 8.617278 4.844032 5.651581 28 C 4.896393 8.738308 10.580506 3.518815 7.971489 29 C 4.232245 7.543128 9.632413 3.518948 6.944051 30 C 5.093010 8.591950 10.573433 2.595939 8.010666 31 C 6.490434 9.719971 11.704414 1.164512 9.329591 32 H 3.335642 5.005851 6.149177 10.970598 2.149283 33 H 2.968119 2.749386 4.169415 9.487615 2.168223 34 H 4.087029 3.319525 3.931726 11.154907 2.198910 35 H 2.835257 5.341390 7.232219 9.379617 2.853700 36 H 4.090690 5.570341 7.055078 11.122484 2.787719 37 H 3.281455 6.433129 8.042179 10.193092 3.519003 38 H 3.805594 1.943761 4.081738 9.749950 1.947765 39 H 5.319220 3.592356 5.006595 11.589979 2.726055 40 H 7.606718 6.137387 5.892744 15.111396 4.740099 41 H 7.619339 5.362330 5.928115 14.056549 4.728918 42 H 6.427052 3.239011 2.155332 12.891934 4.038793 43 H 3.364684 7.402887 8.759592 7.761311 5.882937 44 H 7.113724 2.106059 2.154567 11.862513 5.001773 45 H 4.121885 8.285248 9.903180 5.643009 7.158506 46 H 2.464693 5.822270 7.984339 5.660255 4.879302 47 H 5.861738 9.675773 11.437552 3.502321 8.946472 48 H 4.859364 7.688381 9.840036 3.502629 7.271134 11 12 13 14 15 11 C 0.000000 12 C 2.561619 0.000000 13 C 2.543070 2.545001 0.000000 14 C 1.539904 3.930729 3.090153 0.000000 15 C 1.512709 2.934418 3.901488 2.499320 0.000000 16 C 3.171429 3.120455 1.398576 3.830377 4.512659 17 C 3.595862 3.655780 1.400566 3.660591 4.953460 18 C 3.695026 4.488095 5.952576 4.305259 2.232468 19 C 4.455741 4.424717 2.458314 4.853054 5.853320 20 C 4.771415 4.823474 2.447811 4.713708 6.207091 21 C 4.946203 2.546752 3.675731 6.175946 5.475424 22 C 3.934189 4.643069 6.244243 4.770180 2.452300 23 C 5.094041 5.107304 2.803629 5.200707 6.560080 24 C 4.962851 5.603157 7.088675 5.365216 3.598213 25 C 5.687562 3.498854 4.298869 6.632445 6.185570 26 C 6.198077 6.732939 8.383749 6.649979 4.749581 27 C 5.245465 5.864719 7.108727 5.410307 4.138198 28 C 7.392305 7.861827 9.489827 7.729419 5.999466 29 C 6.610751 7.129562 8.379657 6.687846 5.526597 30 C 7.577042 8.042485 9.495435 7.752854 6.331786 31 C 8.953984 9.364761 10.796216 9.062488 7.744835 32 H 1.093007 2.828168 2.648038 2.153410 2.110546 33 H 2.802473 1.091787 3.480894 4.169451 2.593222 34 H 2.786353 1.089034 2.834761 4.261574 3.163684 35 H 2.176736 4.218428 3.560860 1.090713 2.764710 36 H 2.180677 4.265701 2.717787 1.092621 3.454400 37 H 2.170642 4.725011 4.031693 1.093237 2.722727 38 H 3.239540 2.427710 2.752641 3.809878 3.776340 39 H 3.791638 3.889945 2.135240 3.685107 4.987964 40 H 5.161712 5.108038 3.433489 5.622599 6.488379 41 H 5.656808 5.729815 3.432540 5.424568 7.066621 42 H 5.137991 2.884369 3.975533 6.451865 5.663427 43 H 4.967852 5.528813 7.248921 5.805746 3.511730 44 H 6.536294 4.482857 5.100829 7.351534 7.021348 45 H 6.385695 6.901834 8.648857 6.959414 4.881132 46 H 4.594469 5.279464 6.270435 4.646270 3.732053 47 H 8.330905 8.756898 10.470336 8.705797 6.895177 48 H 7.071379 7.564058 8.628858 7.012592 6.154888 16 17 18 19 20 16 C 0.000000 17 C 2.376095 0.000000 18 C 6.681201 6.871260 0.000000 19 C 1.387766 2.791092 8.042907 0.000000 20 C 2.762647 1.394966 8.207098 2.430594 0.000000 21 C 3.833059 4.348760 6.862214 4.599392 5.042840 22 C 6.704732 7.352736 1.374927 8.057083 8.617903 23 C 2.371164 2.391523 8.696720 1.389546 1.388633 24 C 7.956405 7.852230 1.474267 9.311243 9.223153 25 C 4.979055 4.408133 7.282182 5.663819 5.153678 26 C 9.169311 9.210951 2.517314 10.538510 10.579025 27 C 8.162926 7.639568 2.491483 9.468915 9.013850 28 C 10.367614 10.208273 3.789800 11.729867 11.589914 29 C 9.485478 8.809652 3.773634 10.775038 10.174478 30 C 10.517284 10.035944 4.287105 11.845223 11.413869 31 C 11.864658 11.255454 5.718517 13.178563 12.624248 32 H 2.750931 3.876304 4.322134 3.984940 4.845148 33 H 4.150764 4.513116 3.659530 5.485800 5.770593 34 H 2.899179 4.129260 4.836562 4.174833 5.123082 35 H 4.565079 3.870099 4.131212 5.586080 5.018322 36 H 3.362966 3.040345 5.372755 4.148894 3.879547 37 H 4.544184 4.663891 4.312648 5.509359 5.608274 38 H 4.046057 2.920772 4.973278 5.105981 4.245756 39 H 3.357271 1.083062 6.673027 3.874115 2.149094 40 H 2.155434 3.874029 8.688224 1.082999 3.416631 41 H 3.846381 2.168135 8.978702 3.405874 1.083818 42 H 3.758388 4.831223 7.139802 4.450458 5.402673 43 H 7.626750 8.394466 2.219645 8.967424 9.645901 44 H 5.869351 4.967738 7.983506 6.454459 5.623919 45 H 9.290184 9.599675 2.749753 10.661585 10.941895 46 H 7.407456 6.686956 2.681332 8.668464 8.049074 47 H 11.295285 11.235145 4.663482 12.666285 12.615653 48 H 9.825195 8.892306 4.640281 11.060696 10.224544 21 22 23 24 25 21 C 0.000000 22 C 6.944195 0.000000 23 C 5.129966 8.900426 0.000000 24 C 7.839525 2.544297 9.852881 0.000000 25 C 2.099308 7.726821 5.714908 7.955022 0.000000 26 C 8.875426 3.033620 11.155551 1.407355 9.061804 27 C 8.004803 3.787579 9.819127 1.406738 7.764922 28 C 9.906644 4.420075 12.263515 2.432182 9.876889 29 C 9.131820 4.971543 11.056186 2.432799 8.696900 30 C 10.029663 5.233283 12.225959 2.812996 9.716531 31 C 11.251146 6.640976 13.499042 4.244423 10.785804 32 H 4.990115 4.226733 4.861817 5.705581 6.084261 33 H 3.204239 3.880568 6.149966 4.680310 3.884479 34 H 2.654943 4.680883 5.113471 6.093497 4.152891 35 H 6.455963 4.891691 5.747655 4.941487 6.582952 36 H 6.208057 5.794440 4.340887 6.430904 6.653325 37 H 7.054723 4.628771 5.957043 5.383693 7.647130 38 H 3.701738 5.725804 5.152098 5.656930 3.168964 39 H 4.719262 7.344277 3.376260 7.485271 4.332814 40 H 5.114373 8.551371 2.165337 10.020803 6.414077 41 H 5.820306 9.491846 2.147168 9.899402 5.615053 42 H 1.080712 7.016021 5.214078 8.233641 3.158166 43 H 7.692076 1.079841 9.873698 2.951791 8.542723 44 H 3.144196 8.542262 6.317277 8.513878 1.081202 45 H 9.026591 2.735273 11.396628 2.167965 9.440038 46 H 7.413521 4.055574 8.920336 2.150533 7.069868 47 H 10.752066 5.077420 13.250690 3.414137 10.781803 48 H 9.457316 5.912888 11.210167 3.415035 8.796422 26 27 28 29 30 26 C 0.000000 27 C 2.419238 0.000000 28 C 1.387547 2.794277 0.000000 29 C 2.794935 1.388576 2.431803 0.000000 30 C 2.418748 2.418213 1.406753 1.405458 0.000000 31 C 3.727230 3.727580 2.459378 2.459101 1.431427 32 H 6.831062 6.161363 8.101666 7.543637 8.420739 33 H 5.753281 5.000500 6.857056 6.236727 7.072690 34 H 7.118095 6.556594 8.337176 7.861849 8.673488 35 H 6.286965 4.731116 7.231994 5.922842 7.082459 36 H 7.731924 6.402945 8.796798 7.649470 8.767711 37 H 6.554366 5.576356 7.657470 6.835366 7.786819 38 H 6.978287 5.315810 7.832609 6.388929 7.581988 39 H 8.873512 7.093554 9.763248 8.171161 9.456990 40 H 11.189111 10.287267 12.429415 11.620935 12.634952 41 H 11.280890 9.560100 12.219632 10.643745 11.936170 42 H 9.202226 8.559181 10.314014 9.742745 10.567345 43 H 2.922750 4.331370 4.262100 5.333475 5.311489 44 H 9.617456 8.174143 10.319178 8.982841 10.033084 45 H 1.084343 3.409009 2.131643 3.879179 3.393967 46 H 3.398116 1.083114 3.877348 2.147159 3.402119 47 H 2.148078 3.878629 1.084356 3.414501 2.162429 48 H 3.879434 2.149682 3.414657 1.084503 2.161086 31 32 33 34 35 31 C 0.000000 32 H 9.823760 0.000000 33 H 8.390986 3.253478 0.000000 34 H 10.034636 2.624702 1.777907 0.000000 35 H 8.327402 3.063744 4.293617 4.776378 0.000000 36 H 10.051433 2.499699 4.737264 4.549013 1.775325 37 H 9.100723 2.477625 4.869494 4.902295 1.773600 38 H 8.748665 4.050820 2.623307 3.475629 3.515288 39 H 10.607635 4.338746 4.556552 4.590996 3.578035 40 H 13.995132 4.507024 6.160070 4.655218 6.451653 41 H 13.084168 5.825302 6.625182 6.121950 5.582383 42 H 11.835258 4.954720 3.585304 2.555170 6.888256 43 H 6.648664 5.159396 4.729541 5.471746 5.943771 44 H 11.003851 7.017077 4.781351 5.205493 7.182627 45 H 4.589060 6.864537 5.937292 7.127021 6.755502 46 H 4.603410 5.596567 4.537276 6.065375 3.865131 47 H 2.682292 8.978416 7.732790 9.167497 8.253921 48 H 2.681947 8.070742 6.737141 8.389612 6.132178 36 37 38 39 40 36 H 0.000000 37 H 1.771268 0.000000 38 H 4.018568 4.843057 0.000000 39 H 3.206499 4.744583 2.431855 0.000000 40 H 4.945265 6.147985 6.084003 4.957027 0.000000 41 H 4.553900 6.319261 4.792455 2.498949 4.304760 42 H 6.468300 7.230297 4.530485 5.379367 4.749654 43 H 6.824591 5.581764 6.726826 8.407242 9.393797 44 H 7.344549 8.397223 3.695568 4.728020 7.240009 45 H 8.044607 6.774287 7.495183 9.373753 11.223287 46 H 5.569247 4.953975 4.425474 6.084584 9.539453 47 H 9.784000 8.575895 8.855182 10.816971 13.327654 48 H 7.891953 7.241120 6.481586 8.147829 11.964708 41 42 43 44 45 41 H 0.000000 42 H 6.269593 0.000000 43 H 10.538692 7.692555 0.000000 44 H 5.900169 4.174196 9.359626 0.000000 45 H 11.715089 9.231408 2.257001 10.077746 0.000000 46 H 8.548077 8.030269 4.806099 7.455857 4.302992 47 H 13.267441 11.112324 4.707976 11.229927 2.452758 48 H 10.590136 10.156599 6.355324 8.964711 4.963657 46 47 48 46 H 0.000000 47 H 4.961704 0.000000 48 H 2.478129 4.310944 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690232 0.0620625 0.0589305 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1408716990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000042 0.000007 0.000037 Rot= 1.000000 0.000016 0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42142512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1887. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3155 2917. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3123 384. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400895 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 0.000001238 -0.000004472 -0.000005542 2 9 0.000003124 -0.000002605 -0.000002204 3 9 0.000008859 0.000001913 0.000002822 4 8 0.000011693 -0.000000771 0.000002231 5 7 0.000010193 -0.000005995 -0.000006861 6 7 0.000008256 0.000008937 -0.000009634 7 7 0.000001629 -0.000000860 0.000009943 8 7 0.000008057 0.000005587 0.000015779 9 7 0.000007493 0.000004634 -0.000003678 10 6 -0.000000915 0.000010102 -0.000006736 11 6 0.000000421 -0.000006023 -0.000002094 12 6 -0.000000304 0.000001569 0.000010654 13 6 -0.000001746 -0.000002522 0.000004751 14 6 0.000000740 0.000002109 -0.000005991 15 6 -0.000006829 -0.000007371 0.000012229 16 6 -0.000009961 -0.000003291 -0.000003126 17 6 -0.000002013 0.000000445 -0.000001431 18 6 -0.000008745 -0.000011539 -0.000007876 19 6 0.000016007 -0.000000666 0.000011082 20 6 0.000001885 0.000002102 0.000001802 21 6 -0.000015340 -0.000000511 0.000001108 22 6 0.000003689 0.000004206 0.000000717 23 6 -0.000015939 0.000000567 -0.000012563 24 6 0.000003567 0.000000389 0.000000522 25 6 -0.000011028 -0.000003765 0.000003271 26 6 0.000000442 -0.000002487 0.000003988 27 6 0.000000299 0.000003801 -0.000006268 28 6 0.000006356 -0.000000812 0.000004883 29 6 -0.000002664 0.000003279 -0.000004177 30 6 0.000000199 0.000001539 -0.000004198 31 6 -0.000012803 0.000001379 0.000006474 32 1 -0.000001681 0.000001383 -0.000004687 33 1 0.000000995 -0.000005172 0.000002408 34 1 0.000002269 -0.000001794 0.000000162 35 1 0.000000113 0.000001936 -0.000003263 36 1 0.000001233 0.000002513 -0.000001212 37 1 -0.000000428 0.000002347 -0.000003217 38 1 -0.000004258 -0.000000270 0.000000899 39 1 -0.000001958 0.000002363 0.000001470 40 1 -0.000002528 -0.000002274 -0.000002671 41 1 -0.000001418 0.000003502 -0.000000353 42 1 0.000001564 -0.000004296 0.000002099 43 1 -0.000001584 -0.000003747 -0.000001828 44 1 0.000000826 -0.000000111 0.000006797 45 1 0.000001310 -0.000000651 -0.000005342 46 1 0.000000863 0.000002210 0.000000610 47 1 -0.000000464 -0.000000826 -0.000001956 48 1 -0.000000712 0.000004021 0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016007 RMS 0.000005437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010154 RMS 0.000002619 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= -1.86D-08 DEPred=-2.15D-08 R= 8.67D-01 Trust test= 8.67D-01 RLast= 1.60D-03 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00046 0.00241 0.00319 0.00389 0.00519 Eigenvalues --- 0.00719 0.00960 0.01238 0.01397 0.01462 Eigenvalues --- 0.01737 0.01741 0.01823 0.02001 0.02017 Eigenvalues --- 0.02080 0.02087 0.02103 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02163 0.02175 Eigenvalues --- 0.02195 0.02197 0.02227 0.02234 0.02242 Eigenvalues --- 0.02388 0.02430 0.02449 0.02898 0.03757 Eigenvalues --- 0.04132 0.04810 0.05030 0.05267 0.05455 Eigenvalues --- 0.05510 0.05625 0.05807 0.05889 0.06440 Eigenvalues --- 0.07218 0.08048 0.08279 0.09382 0.12802 Eigenvalues --- 0.14738 0.15423 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16008 Eigenvalues --- 0.16023 0.16110 0.16120 0.16329 0.17125 Eigenvalues --- 0.17693 0.18920 0.19162 0.20148 0.21972 Eigenvalues --- 0.22389 0.22705 0.23412 0.23654 0.23900 Eigenvalues --- 0.24303 0.24383 0.24870 0.24989 0.25008 Eigenvalues --- 0.25139 0.25333 0.25684 0.25719 0.26212 Eigenvalues --- 0.26760 0.27146 0.27827 0.28533 0.30094 Eigenvalues --- 0.31021 0.31819 0.33165 0.33680 0.34425 Eigenvalues --- 0.34519 0.34638 0.34675 0.34778 0.35051 Eigenvalues --- 0.35289 0.35436 0.35453 0.35532 0.35617 Eigenvalues --- 0.35634 0.35662 0.35725 0.35928 0.36097 Eigenvalues --- 0.36472 0.40278 0.40892 0.41156 0.41547 Eigenvalues --- 0.42041 0.42454 0.43685 0.44473 0.45113 Eigenvalues --- 0.45658 0.46156 0.46547 0.46980 0.47088 Eigenvalues --- 0.47377 0.47968 0.48121 0.49589 0.51154 Eigenvalues --- 0.51527 0.52697 0.54040 0.54973 0.60747 Eigenvalues --- 0.62347 0.65583 1.26707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-6.85305781D-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: 1.16375 0.09281 -0.37885 0.12228 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024119 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33797 -0.00000 -0.00006 0.00001 -0.00004 3.33793 R2 3.25755 0.00000 0.00002 -0.00001 0.00001 3.25755 R3 2.57280 -0.00000 -0.00001 0.00000 -0.00000 2.57279 R4 2.54989 -0.00001 -0.00000 -0.00001 -0.00001 2.54988 R5 2.67591 0.00000 0.00002 -0.00000 0.00001 2.67592 R6 1.84893 -0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57544 -0.00001 0.00001 -0.00001 -0.00000 2.57544 R8 2.75635 -0.00000 -0.00001 0.00001 -0.00000 2.75635 R9 2.54539 0.00001 -0.00000 0.00001 0.00001 2.54540 R10 2.45678 0.00001 0.00001 0.00001 0.00002 2.45680 R11 2.61757 -0.00000 -0.00002 0.00001 -0.00002 2.61756 R12 2.50760 0.00000 0.00001 -0.00000 0.00001 2.50761 R13 2.50984 -0.00000 -0.00001 0.00001 -0.00000 2.50984 R14 2.56829 0.00000 -0.00002 0.00001 -0.00001 2.56829 R15 2.20061 0.00001 -0.00001 0.00001 0.00000 2.20061 R16 2.97104 -0.00000 0.00001 -0.00001 -0.00000 2.97104 R17 2.93940 0.00000 -0.00001 0.00001 0.00000 2.93940 R18 2.91494 0.00001 0.00001 0.00001 0.00002 2.91495 R19 2.91000 -0.00000 0.00001 -0.00001 0.00000 2.91000 R20 2.85861 -0.00000 0.00001 -0.00001 0.00000 2.85861 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05798 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00003 -0.00002 0.00001 2.64294 R25 2.64669 0.00000 -0.00002 0.00001 -0.00001 2.64668 R26 2.06115 0.00000 -0.00001 0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00001 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62250 -0.00001 -0.00001 -0.00001 -0.00002 2.62248 R30 2.63610 0.00000 0.00001 -0.00000 0.00001 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00001 0.00000 0.00001 2.59824 R33 2.78596 0.00000 0.00001 0.00000 0.00002 2.78598 R34 2.62586 0.00001 0.00001 0.00001 0.00002 2.62588 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62414 -0.00000 -0.00002 0.00001 -0.00001 2.62413 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 2.65952 0.00000 -0.00000 0.00001 0.00000 2.65952 R41 2.65835 0.00000 0.00001 0.00000 0.00001 2.65836 R42 2.04318 -0.00000 0.00000 -0.00000 0.00000 2.04318 R43 2.62208 0.00000 -0.00001 0.00001 -0.00000 2.62208 R44 2.04911 -0.00000 0.00001 -0.00001 -0.00000 2.04911 R45 2.62403 -0.00000 -0.00000 -0.00000 -0.00000 2.62402 R46 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04679 R47 2.65838 0.00000 0.00001 0.00000 0.00001 2.65839 R48 2.04914 -0.00000 0.00000 -0.00000 0.00000 2.04914 R49 2.65593 0.00000 -0.00000 0.00001 0.00000 2.65593 R50 2.04941 -0.00000 0.00001 -0.00000 0.00000 2.04942 R51 2.70501 -0.00001 0.00000 -0.00001 -0.00001 2.70500 A1 1.55801 -0.00000 0.00001 -0.00001 0.00001 1.55801 A2 1.87552 -0.00000 -0.00001 -0.00001 -0.00002 1.87550 A3 2.10129 0.00001 0.00001 0.00003 0.00003 2.10132 A4 1.90669 -0.00000 0.00000 -0.00001 -0.00000 1.90669 A5 2.27506 -0.00000 -0.00001 -0.00001 -0.00003 2.27503 A6 1.96252 -0.00000 0.00000 -0.00001 -0.00001 1.96251 A7 1.79292 0.00000 -0.00002 0.00002 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 0.00000 0.00001 1.79312 A9 1.87062 -0.00000 -0.00001 -0.00001 -0.00002 1.87060 A10 1.90409 0.00000 -0.00003 0.00004 0.00001 1.90410 A11 1.93038 0.00000 -0.00002 0.00007 0.00005 1.93044 A12 1.91938 -0.00000 0.00003 -0.00006 -0.00003 1.91935 A13 1.91047 -0.00000 0.00002 -0.00004 -0.00002 1.91045 A14 1.92807 0.00000 0.00001 -0.00000 0.00001 1.92808 A15 1.94565 0.00000 -0.00001 0.00002 0.00001 1.94566 A16 1.97986 -0.00000 0.00001 -0.00003 -0.00002 1.97984 A17 1.85174 -0.00000 0.00002 -0.00003 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D115 3.14017 0.00000 0.00000 -0.00000 0.00000 3.14017 D116 -0.00069 0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00015 -0.00000 -0.00000 0.00001 0.00000 -0.00014 D118 -3.14137 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13980 0.00000 -0.00000 0.00001 0.00001 3.13981 D120 -0.00143 -0.00000 0.00000 -0.00000 0.00000 -0.00143 D121 0.00059 -0.00000 0.00000 -0.00001 -0.00000 0.00059 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14146 -0.00000 0.00000 -0.00001 -0.00000 3.14145 D124 -0.00050 0.00000 0.00000 0.00000 0.00000 -0.00050 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001269 0.000006 NO RMS Displacement 0.000241 0.000004 NO Predicted change in Energy=-6.774888D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764577 -1.779253 2.571561 2 9 0 -3.577809 -1.141402 1.742256 3 9 0 -7.049408 -1.128069 -1.421555 4 8 0 -0.882607 0.275304 -1.279241 5 7 0 -2.122977 2.064589 0.713209 6 7 0 1.551721 -1.020337 0.239930 7 7 0 -1.799823 2.771272 -0.406419 8 7 0 -3.448038 3.818675 0.735825 9 7 0 8.668881 0.995795 -1.657121 10 6 0 -1.573930 -0.217216 -0.145815 11 6 0 -0.893104 -1.575179 0.259449 12 6 0 -1.443997 0.809528 1.015385 13 6 0 -3.058627 -0.466815 -0.481621 14 6 0 -0.817781 -2.546173 -0.933365 15 6 0 0.480043 -1.401172 0.869763 16 6 0 -3.987602 -0.911954 0.464365 17 6 0 -3.547800 -0.258224 -1.777298 18 6 0 2.666261 -0.992009 1.061905 19 6 0 -5.327018 -1.141789 0.183282 20 6 0 -4.884671 -0.474707 -2.111742 21 6 0 -3.105799 2.705646 1.374591 22 6 0 2.426554 -1.372932 2.361086 23 6 0 -5.751936 -0.913090 -1.119794 24 6 0 3.961409 -0.571602 0.496807 25 6 0 -2.625750 3.808125 -0.346222 26 6 0 5.140305 -0.574185 1.265477 27 6 0 4.034001 -0.154106 -0.844593 28 6 0 6.350442 -0.172750 0.718030 29 6 0 5.239386 0.249302 -1.403560 30 6 0 6.409157 0.243297 -0.624514 31 6 0 7.655193 0.658103 -1.193991 32 1 0 -1.532404 -2.017197 1.027940 33 1 0 -0.385670 1.023828 1.176690 34 1 0 -1.875651 0.421068 1.936670 35 1 0 -0.169068 -2.144551 -1.712802 36 1 0 -1.810907 -2.717630 -1.355406 37 1 0 -0.414462 -3.507812 -0.605116 38 1 0 -1.073434 1.232577 -1.346381 39 1 0 -2.851175 0.076017 -2.536256 40 1 0 -6.007186 -1.485068 0.952970 41 1 0 -5.250544 -0.309719 -3.118509 42 1 0 -3.527724 2.336355 2.298463 43 1 0 3.116103 -1.435771 3.189715 44 1 0 -2.627051 4.577263 -1.106105 45 1 0 5.119038 -0.894818 2.301110 46 1 0 3.129964 -0.149722 -1.441108 47 1 0 7.251214 -0.180287 1.321671 48 1 0 5.281300 0.569611 -2.438835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466644 0.000000 3 F 8.799282 4.697007 0.000000 4 O 4.665093 4.289593 6.326068 0.000000 5 N 5.154276 3.667950 6.246599 2.951257 0.000000 6 N 2.575277 5.346374 8.760796 3.148415 4.821221 7 N 6.012635 4.804900 6.617666 2.798743 1.362863 8 N 7.242433 5.062816 6.488021 4.816368 2.198434 9 N 9.384065 12.888165 15.862878 9.586075 11.100676 10 C 3.910588 2.904215 5.695439 1.416036 2.499202 11 C 2.852264 3.097502 6.397324 2.406650 3.868643 12 C 3.741826 2.981212 6.411988 2.421954 1.458597 13 C 5.065698 2.381228 4.152958 2.433516 2.951451 14 C 3.921291 4.092686 6.409564 2.843337 5.066939 15 C 1.766358 4.158711 7.875109 3.047229 4.337248 16 C 5.270264 1.361463 3.602507 3.753763 3.521159 17 C 6.310522 3.628796 3.625526 2.763325 3.691640 18 C 2.552492 6.282802 10.028973 4.436385 5.692204 19 C 6.574022 2.343103 2.354212 4.888754 4.563722 20 C 7.453131 4.123793 2.364175 4.155970 4.696310 21 C 6.043746 3.893296 6.169915 4.229890 1.346967 22 C 1.723823 6.040606 10.205987 5.188372 5.935510 23 C 7.539315 3.601429 1.349336 5.014785 5.039426 24 C 3.997845 7.662612 11.190525 5.228392 6.634462 25 C 7.157273 5.455821 6.714990 4.048444 2.101212 26 C 4.722821 8.749546 12.494640 6.593382 7.747477 27 C 5.000034 8.099764 11.141069 4.954427 6.727386 28 C 6.100682 10.027836 13.603177 7.517104 8.763821 29 C 6.319853 9.464309 12.365756 6.123311 7.872762 30 C 6.794622 10.356567 13.551711 7.321169 8.826320 31 C 8.221963 11.749046 14.814434 8.546802 10.061224 32 H 2.777679 2.336867 6.101468 3.316757 4.136280 33 H 3.335564 3.898440 7.469065 2.615116 2.077556 34 H 3.495039 2.318717 6.359658 3.368897 2.063780 35 H 4.400102 4.956132 6.961116 2.559846 5.236425 36 H 4.789022 3.898967 5.474758 3.134516 5.219787 37 H 3.803856 4.595303 7.095932 3.871120 5.975672 38 H 5.272539 4.631128 6.425772 0.978414 2.456765 39 H 6.527287 4.507302 4.507498 2.344154 3.878622 40 H 6.968726 2.577393 2.617641 5.860289 5.267317 41 H 8.409405 5.207377 2.604853 4.775357 5.486444 42 H 5.952869 3.522310 6.184094 4.903523 2.135462 43 H 2.455559 6.854943 11.166740 6.236106 6.770049 44 H 8.089108 6.459121 7.225480 4.645419 3.142853 45 H 4.451595 8.718271 12.727282 7.085749 7.982875 46 H 4.934768 7.490758 10.226297 4.038264 6.094067 47 H 6.796718 10.879722 14.592167 8.551687 9.658424 48 H 7.142970 9.944491 12.488528 6.278935 8.184966 6 7 8 9 10 6 N 0.000000 7 N 5.101657 0.000000 8 N 6.975639 2.262385 0.000000 9 N 7.636594 10.691601 12.669435 0.000000 10 C 3.250153 3.008322 4.536297 10.424520 0.000000 11 C 2.507070 4.489672 5.987344 10.085371 1.572204 12 C 3.595005 2.448791 3.626196 10.461706 1.555465 13 C 4.699184 3.474975 4.472050 11.876678 1.542528 14 C 3.052759 5.432983 7.086306 10.152149 2.572166 15 C 1.300085 4.922978 6.534107 8.898746 2.579138 16 C 5.544927 4.371590 4.769032 12.974081 2.584723 17 C 5.536708 3.756671 4.790286 12.281462 2.561167 18 C 1.385152 6.021973 7.786762 6.883016 4.476395 19 C 6.880044 5.301028 5.333110 14.277309 3.879280 20 C 6.874242 4.791743 5.348428 13.640668 3.859038 21 C 6.071482 2.209497 1.328150 12.278354 3.633371 22 C 2.321413 6.534199 8.006565 7.792529 4.860463 23 C 7.429923 5.450012 5.580400 14.556529 4.346103 24 C 2.464538 6.721786 8.615774 5.408921 5.583774 25 C 6.411621 1.326968 1.359079 11.713085 4.165316 26 C 3.758821 7.883698 9.661127 4.843270 6.870234 27 C 2.843986 6.540896 8.617517 4.844027 5.651651 28 C 4.896398 8.738334 10.580265 3.518807 7.971442 29 C 4.232247 7.543546 9.632691 3.518946 6.944123 30 C 5.093007 8.592181 10.573464 2.595936 8.010674 31 C 6.490428 9.720240 11.704492 1.164513 9.329607 32 H 3.335643 5.005830 6.149178 10.970592 2.149269 33 H 2.968099 2.749477 4.169368 9.487685 2.168219 34 H 4.086986 3.319529 3.931687 11.154946 2.198906 35 H 2.835160 5.341471 7.232391 9.379457 2.853717 36 H 4.090619 5.570345 7.055262 11.122343 2.787712 37 H 3.281389 6.433164 8.042271 10.192955 3.518998 38 H 3.805712 1.943901 4.081939 9.750146 1.947756 39 H 5.319275 3.592484 5.007019 11.590106 2.726086 40 H 7.606673 6.137286 5.892883 15.111393 4.740099 41 H 7.619376 5.362408 5.928621 14.056686 4.728949 42 H 6.426951 3.239009 2.155333 12.891893 4.038877 43 H 3.364686 7.402548 8.758922 7.761294 5.882775 44 H 7.113865 2.106056 2.154572 11.862910 5.001825 45 H 4.121889 8.285020 9.902621 5.642995 7.158380 46 H 2.464693 5.822850 7.984818 5.660254 4.879442 47 H 5.861746 9.675704 11.437172 3.502306 8.946398 48 H 4.859370 7.688974 9.840540 3.502630 7.271259 11 12 13 14 15 11 C 0.000000 12 C 2.561591 0.000000 13 C 2.543059 2.545016 0.000000 14 C 1.539905 3.930712 3.090177 0.000000 15 C 1.512711 2.934336 3.901467 2.499329 0.000000 16 C 3.171399 3.120424 1.398582 3.830415 4.512597 17 C 3.595847 3.655839 1.400563 3.660592 4.953461 18 C 3.695011 4.487975 5.952533 4.305238 2.232461 19 C 4.455695 4.424690 2.458309 4.853083 5.853246 20 C 4.771393 4.823528 2.447814 4.713718 6.207081 21 C 4.946213 2.546739 3.675902 6.176025 5.475314 22 C 3.934197 4.642758 6.244136 4.770284 2.452294 23 C 5.094008 5.107322 2.803630 5.200731 6.560040 24 C 4.962843 5.603111 7.088668 5.365164 3.598221 25 C 5.687606 3.498871 4.298933 6.632540 6.185576 26 C 6.198073 6.732773 8.383697 6.649995 4.749583 27 C 5.245447 5.864858 7.108791 5.410144 4.138213 28 C 7.392298 7.861716 9.489796 7.729403 5.999470 29 C 6.610732 7.129710 8.379727 6.687679 5.526610 30 C 7.577022 8.042507 9.495452 7.752752 6.331788 31 C 8.953961 9.364802 10.796242 9.062373 7.744835 32 H 1.093006 2.828135 2.647984 2.153419 2.110556 33 H 2.802438 1.091788 3.480907 4.169407 2.593123 34 H 2.786301 1.089033 2.834766 4.261538 3.163565 35 H 2.176737 4.218415 3.560921 1.090712 2.764706 36 H 2.180668 4.265691 2.717807 1.092618 3.454401 37 H 2.170631 4.724975 4.031690 1.093235 2.722745 38 H 3.239553 2.427802 2.752586 3.809841 3.776403 39 H 3.791629 3.890031 2.135234 3.685082 4.987992 40 H 5.161678 5.108009 3.433495 5.622644 6.488305 41 H 5.656790 5.729886 3.432544 5.424571 7.066626 42 H 5.137986 2.884338 3.975761 6.451943 5.663257 43 H 4.967860 5.528434 7.248784 5.805878 3.511721 44 H 6.536349 4.482875 5.100878 7.351642 7.021380 45 H 6.385696 6.901543 8.648756 6.959498 4.881129 46 H 4.594442 5.279738 6.270552 4.646017 3.732069 47 H 8.330904 8.756725 10.470281 8.705819 6.895182 48 H 7.071360 7.564312 8.628977 7.012371 6.154907 16 17 18 19 20 16 C 0.000000 17 C 2.376098 0.000000 18 C 6.681119 6.871249 0.000000 19 C 1.387756 2.791089 8.042818 0.000000 20 C 2.762652 1.394970 8.207082 2.430598 0.000000 21 C 3.833160 4.349057 6.862004 4.599542 5.043169 22 C 6.704583 7.352665 1.374930 8.056931 8.617830 23 C 2.371168 2.391522 8.696670 1.389556 1.388628 24 C 7.956360 7.852259 1.474275 9.311192 9.223180 25 C 4.979040 4.408327 7.282135 5.663821 5.153875 26 C 9.169217 9.210943 2.517322 10.538414 10.579019 27 C 8.162953 7.639664 2.491490 9.468934 9.013942 28 C 10.367542 10.208289 3.789806 11.729794 11.589933 29 C 9.485514 8.809762 3.773638 10.775069 10.174588 30 C 10.517265 10.036006 4.287104 11.845202 11.413935 31 C 11.864648 11.255529 5.718511 13.178554 12.624330 32 H 2.750850 3.876231 4.322146 3.984832 4.845056 33 H 4.150732 4.513177 3.659379 5.485770 5.770650 34 H 2.899131 4.129294 4.836421 4.174784 5.123109 35 H 4.565145 3.870170 4.131154 5.586154 5.018410 36 H 3.363039 3.040307 5.372726 4.148961 3.879532 37 H 4.544182 4.663865 4.312665 5.509342 5.608245 38 H 4.046008 2.920729 4.973323 5.105923 4.245718 39 H 3.357272 1.083061 6.673045 3.874111 2.149097 40 H 2.155438 3.874027 8.688133 1.083000 3.416625 41 H 3.846387 2.168142 8.978707 3.405879 1.083819 42 H 3.758579 4.831570 7.139505 4.450722 5.403081 43 H 7.626568 8.394369 2.219653 8.967238 9.645800 44 H 5.869326 4.967919 7.983496 6.454448 5.624105 45 H 9.290038 9.599621 2.749762 10.661438 10.941843 46 H 7.407535 6.687101 2.681332 8.668529 8.049207 47 H 11.295189 11.235140 4.663493 12.666189 12.615653 48 H 9.825281 8.892465 4.640287 11.060778 10.224703 21 22 23 24 25 21 C 0.000000 22 C 6.943694 0.000000 23 C 5.130229 8.900319 0.000000 24 C 7.839406 2.544297 9.852872 0.000000 25 C 2.099311 7.726489 5.715008 7.955085 0.000000 26 C 8.875101 3.033612 11.155505 1.407358 9.061668 27 C 8.004979 3.787584 9.819183 1.406742 7.765303 28 C 9.906399 4.420064 12.263493 2.432181 9.876843 29 C 9.132024 4.971542 11.056258 2.432797 8.697331 30 C 10.029655 5.233272 12.225985 2.812986 9.716738 31 C 11.251177 6.640959 13.499083 4.244409 10.786062 32 H 4.990089 4.226783 4.861715 5.705596 6.084251 33 H 3.204182 3.880187 6.149984 4.680249 3.884525 34 H 2.654900 4.680548 5.113466 6.093429 4.152879 35 H 6.456066 4.891749 5.747745 4.941394 6.583098 36 H 6.208184 5.794532 4.340920 6.430844 6.653412 37 H 7.054757 4.628978 5.957021 5.383662 7.647206 38 H 3.701909 5.725722 5.152048 5.657035 3.169140 39 H 4.719587 7.344237 3.376257 7.485331 4.333092 40 H 5.114479 8.551218 2.165332 10.020748 6.414039 41 H 5.820679 9.491797 2.147163 9.899453 5.615314 42 H 1.080711 7.015422 5.214450 8.233425 3.158168 43 H 7.691428 1.079839 9.873559 2.951794 8.542258 44 H 3.144202 8.541964 6.317363 8.513985 1.081202 45 H 9.026057 2.735262 11.396534 2.167967 9.439692 46 H 7.413908 4.055577 8.920433 2.150534 7.070472 47 H 10.751703 5.077414 13.250647 3.414139 10.781638 48 H 9.457711 5.912892 11.210288 3.415036 8.797070 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387545 2.794287 0.000000 29 C 2.794943 1.388574 2.431814 0.000000 30 C 2.418745 2.418208 1.406758 1.405458 0.000000 31 C 3.727221 3.727572 2.459373 2.459097 1.431423 32 H 6.831087 6.161359 8.101684 7.543630 8.420738 33 H 5.753079 5.000659 6.856922 6.236893 7.072711 34 H 7.117912 6.556694 8.337045 7.861959 8.673484 35 H 6.286941 4.730903 7.231940 5.922629 7.082318 36 H 7.731929 6.402775 8.796770 7.649290 8.767596 37 H 6.554443 5.576156 7.657499 6.835161 7.786718 38 H 6.978305 5.316067 7.832668 6.389194 7.582146 39 H 8.873538 7.093681 9.763299 8.171304 9.457086 40 H 11.189009 10.287279 12.429334 11.620958 12.634923 41 H 11.280914 9.560213 12.219684 10.643880 11.936267 42 H 9.201794 8.559256 10.313658 9.742843 10.567227 43 H 2.922741 4.331378 4.262089 5.333477 5.311480 44 H 9.617362 8.174586 10.319181 8.983350 10.033357 45 H 1.084340 3.409018 2.131638 3.879185 3.393964 46 H 3.398123 1.083112 3.877356 2.147159 3.402116 47 H 2.148080 3.878639 1.084356 3.414510 2.162434 48 H 3.879443 2.149682 3.414669 1.084504 2.161089 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391028 3.253453 0.000000 34 H 10.034651 2.624642 1.777902 0.000000 35 H 8.327249 3.063751 4.293565 4.776345 0.000000 36 H 10.051302 2.499701 4.737227 4.548998 1.775327 37 H 9.100602 2.477619 4.869438 4.902229 1.773603 38 H 8.748838 4.050812 2.623449 3.475704 3.515271 39 H 10.607745 4.338686 4.556646 4.591053 3.578086 40 H 13.995114 4.506935 6.160037 4.655169 6.451735 41 H 13.084284 5.825211 6.625261 6.121992 5.582474 42 H 11.835176 4.954689 3.585192 2.555105 6.888347 43 H 6.648648 5.159452 4.729091 5.471342 5.943853 44 H 11.004185 7.017073 4.781407 5.205482 7.182795 45 H 4.589049 6.864573 5.936945 7.126713 6.755544 46 H 4.603405 5.596547 4.537595 6.065589 3.864812 47 H 2.682285 8.978444 7.732587 9.167307 8.253904 48 H 2.681946 8.070729 6.737424 8.389819 6.131909 36 37 38 39 40 36 H 0.000000 37 H 1.771265 0.000000 38 H 4.018467 4.843037 0.000000 39 H 3.206404 4.744544 2.431829 0.000000 40 H 4.945358 6.147982 6.083955 4.957024 0.000000 41 H 4.553863 6.319227 4.792427 2.498957 4.304753 42 H 6.468460 7.230315 4.530645 5.379716 4.749879 43 H 6.824713 5.582023 6.726698 8.407178 9.393607 44 H 7.344638 8.397320 3.695726 4.728295 7.239956 45 H 8.044680 6.774475 7.495112 9.373735 11.223133 46 H 5.568995 4.953647 4.425865 6.084762 9.539511 47 H 9.784011 8.575985 8.855194 10.817002 13.327549 48 H 7.891715 7.240830 6.481946 8.148022 11.964780 41 42 43 44 45 41 H 0.000000 42 H 6.270040 0.000000 43 H 10.538618 7.691794 0.000000 44 H 5.900430 4.174202 9.359192 0.000000 45 H 11.715068 9.230762 2.256989 10.077434 0.000000 46 H 8.548227 8.030552 4.806104 7.456530 4.302996 47 H 13.267475 11.111845 4.707969 11.229804 2.452760 48 H 10.590322 10.156883 6.355330 8.965460 4.963664 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478133 4.310953 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690259 0.0620616 0.0589315 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1451217677 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000007 0.000012 0.000013 Rot= 1.000000 0.000000 -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= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2661. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1456 738. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2661. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2738 1973. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 5 cycles NFock= 5 Conv=0.99D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002713 -0.000004717 -0.000000422 2 9 0.000000267 -0.000003770 0.000000124 3 9 0.000004981 0.000001557 0.000001127 4 8 -0.000002419 0.000003531 0.000003911 5 7 0.000006964 -0.000000616 -0.000005143 6 7 0.000002944 -0.000003799 -0.000008320 7 7 -0.000001448 -0.000008192 0.000003845 8 7 -0.000007286 0.000000826 0.000010181 9 7 0.000005005 0.000005356 -0.000002387 10 6 0.000000580 0.000006518 -0.000004384 11 6 0.000003238 -0.000008659 -0.000001041 12 6 -0.000001830 0.000002622 0.000005313 13 6 0.000002168 -0.000001107 0.000005428 14 6 -0.000000136 0.000003430 -0.000001660 15 6 -0.000004831 0.000001514 0.000000552 16 6 -0.000002666 -0.000000642 -0.000005664 17 6 -0.000000577 0.000000899 -0.000000189 18 6 -0.000001595 0.000002440 -0.000000790 19 6 0.000006395 -0.000001119 0.000003930 20 6 0.000003664 0.000003204 -0.000000415 21 6 -0.000005034 0.000002609 0.000003236 22 6 0.000001909 -0.000002596 -0.000003783 23 6 -0.000009984 -0.000000526 -0.000003346 24 6 -0.000000113 0.000000498 -0.000000434 25 6 0.000004054 -0.000002282 0.000010658 26 6 -0.000002102 -0.000002918 0.000001300 27 6 0.000000687 0.000001103 -0.000000072 28 6 0.000005981 0.000000935 -0.000000542 29 6 -0.000001206 0.000003751 -0.000004322 30 6 -0.000000017 0.000001920 -0.000000522 31 6 -0.000007602 0.000000153 0.000003503 32 1 0.000000124 -0.000000516 -0.000004452 33 1 -0.000000531 -0.000002627 0.000000919 34 1 0.000002625 -0.000001533 0.000000641 35 1 0.000000256 0.000001727 -0.000003681 36 1 0.000000053 0.000002021 -0.000002765 37 1 0.000000322 0.000001086 -0.000004065 38 1 -0.000001989 -0.000001335 0.000002558 39 1 -0.000001152 0.000003299 -0.000000325 40 1 -0.000000811 -0.000002089 -0.000001711 41 1 -0.000000530 0.000003422 0.000000307 42 1 0.000000861 -0.000004072 0.000002647 43 1 -0.000000725 -0.000005188 -0.000001803 44 1 -0.000000578 0.000000151 0.000007148 45 1 0.000000788 -0.000001624 -0.000003816 46 1 -0.000000250 0.000002295 -0.000000373 47 1 -0.000000739 -0.000000777 -0.000002013 48 1 -0.000000427 0.000003834 0.000001109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010658 RMS 0.000003460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008715 RMS 0.000001727 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= -5.94D-09 DEPred=-6.77D-09 R= 8.76D-01 Trust test= 8.76D-01 RLast= 8.95D-04 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00048 0.00243 0.00327 0.00407 0.00517 Eigenvalues --- 0.00693 0.00958 0.01253 0.01395 0.01463 Eigenvalues --- 0.01684 0.01739 0.01852 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02107 0.02115 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02165 0.02186 Eigenvalues --- 0.02196 0.02212 0.02228 0.02233 0.02243 Eigenvalues --- 0.02401 0.02442 0.02502 0.02893 0.03735 Eigenvalues --- 0.04308 0.04812 0.05031 0.05279 0.05509 Eigenvalues --- 0.05571 0.05625 0.05848 0.05879 0.06636 Eigenvalues --- 0.07828 0.08084 0.08225 0.09379 0.12674 Eigenvalues --- 0.14736 0.15417 0.15968 0.15999 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16020 0.16087 0.16121 0.16226 0.17128 Eigenvalues --- 0.17740 0.19040 0.19402 0.20596 0.21967 Eigenvalues --- 0.22375 0.22649 0.23249 0.23623 0.23915 Eigenvalues --- 0.24138 0.24331 0.24863 0.24999 0.25026 Eigenvalues --- 0.25077 0.25355 0.25680 0.25716 0.26163 Eigenvalues --- 0.26917 0.27325 0.28011 0.28570 0.30499 Eigenvalues --- 0.31064 0.32094 0.33231 0.33929 0.34434 Eigenvalues --- 0.34529 0.34623 0.34682 0.34789 0.35119 Eigenvalues --- 0.35249 0.35435 0.35456 0.35532 0.35606 Eigenvalues --- 0.35622 0.35642 0.35764 0.35920 0.36107 Eigenvalues --- 0.36367 0.40461 0.40828 0.41138 0.41746 Eigenvalues --- 0.42136 0.42471 0.43741 0.44601 0.45109 Eigenvalues --- 0.45703 0.46152 0.46509 0.46910 0.47076 Eigenvalues --- 0.47505 0.47781 0.48421 0.49302 0.51145 Eigenvalues --- 0.51396 0.53128 0.53987 0.54605 0.60041 Eigenvalues --- 0.62218 0.64118 1.26311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.10669918D-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: 1.29065 -0.29065 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024017 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 3.33793 0.00000 -0.00001 0.00001 -0.00001 3.33793 R2 3.25755 -0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57279 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54988 -0.00001 -0.00000 -0.00001 -0.00001 2.54986 R5 2.67592 -0.00001 0.00000 -0.00001 -0.00001 2.67591 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57544 -0.00001 -0.00000 -0.00001 -0.00001 2.57542 R8 2.75635 -0.00000 -0.00000 -0.00001 -0.00001 2.75634 R9 2.54540 0.00001 0.00000 0.00001 0.00001 2.54541 R10 2.45680 0.00000 0.00001 0.00000 0.00001 2.45681 R11 2.61756 0.00000 -0.00001 0.00000 -0.00000 2.61755 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 -0.00001 -0.00001 2.50983 R14 2.56829 0.00000 -0.00000 0.00001 0.00000 2.56829 R15 2.20061 0.00001 0.00000 0.00000 0.00000 2.20061 R16 2.97104 0.00000 -0.00000 0.00002 0.00002 2.97105 R17 2.93940 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00001 -0.00000 0.00000 2.91496 R19 2.91000 -0.00000 0.00000 -0.00001 -0.00001 2.90999 R20 2.85861 -0.00000 0.00000 -0.00001 -0.00000 2.85861 R21 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64294 -0.00000 0.00000 -0.00000 0.00000 2.64294 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06115 0.00000 -0.00000 0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06591 R29 2.62248 -0.00000 -0.00001 -0.00000 -0.00001 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00001 2.78598 R34 2.62588 0.00000 0.00001 0.00000 0.00001 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04225 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 -0.00000 0.00000 2.65952 R41 2.65836 -0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04318 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62208 0.00000 -0.00000 0.00000 0.00000 2.62208 R44 2.04911 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 -0.00000 -0.00000 -0.00000 2.62402 R46 2.04679 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04914 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04942 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70500 -0.00000 -0.00000 -0.00000 -0.00001 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 0.00000 1.55801 A2 1.87550 -0.00000 -0.00001 -0.00001 -0.00002 1.87548 A3 2.10132 -0.00000 0.00001 -0.00001 0.00000 2.10133 A4 1.90669 0.00000 -0.00000 0.00001 0.00001 1.90670 A5 2.27503 0.00000 -0.00001 0.00000 -0.00001 2.27502 A6 1.96251 -0.00000 -0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00001 -0.00001 1.79292 A8 1.79312 -0.00001 0.00000 -0.00001 -0.00001 1.79311 A9 1.87060 0.00000 -0.00001 0.00000 -0.00000 1.87060 A10 1.90410 -0.00000 0.00000 -0.00002 -0.00001 1.90409 A11 1.93044 -0.00000 0.00002 -0.00002 -0.00000 1.93043 A12 1.91935 0.00000 -0.00001 0.00003 0.00002 1.91936 A13 1.91045 -0.00000 -0.00001 -0.00001 -0.00001 1.91044 A14 1.92808 0.00000 0.00000 0.00001 0.00001 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97984 0.00000 -0.00001 0.00000 -0.00000 1.97983 A17 1.85173 -0.00000 -0.00000 -0.00001 -0.00001 1.85172 A18 1.91840 -0.00000 0.00000 -0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 0.00000 1.89466 A20 1.86898 0.00000 0.00000 0.00001 0.00002 1.86900 A21 1.95458 -0.00001 0.00000 -0.00002 -0.00002 1.95457 A22 1.88909 0.00000 0.00001 0.00000 0.00001 1.88910 A23 1.87305 0.00000 -0.00000 0.00001 0.00001 1.87306 A24 1.89740 0.00000 -0.00000 -0.00001 -0.00001 1.89739 A25 1.94225 0.00000 -0.00000 0.00002 0.00002 1.94227 A26 1.90630 -0.00000 -0.00000 -0.00000 -0.00000 1.90630 A27 2.14549 0.00001 -0.00001 0.00002 0.00001 2.14550 A28 2.11002 -0.00000 0.00001 -0.00002 -0.00001 2.11001 A29 2.02767 -0.00000 0.00000 -0.00000 -0.00000 2.02767 A30 1.92885 0.00000 0.00000 0.00001 0.00001 1.92885 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00001 1.93230 A32 1.91784 -0.00000 -0.00000 -0.00000 -0.00001 1.91783 A33 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89902 A34 1.89551 -0.00000 0.00000 -0.00000 0.00000 1.89552 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 0.00000 0.00000 -0.00000 0.00000 1.97868 A37 2.10634 0.00000 0.00001 0.00001 0.00002 2.10636 A38 2.19753 -0.00000 -0.00001 -0.00001 -0.00002 2.19751 A39 2.08126 0.00000 -0.00000 0.00000 -0.00000 2.08126 A40 2.04060 -0.00000 0.00000 -0.00001 -0.00000 2.04060 A41 2.16133 0.00000 -0.00000 0.00000 0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05962 0.00000 -0.00000 0.00000 0.00000 2.05962 A44 2.09013 -0.00000 0.00000 -0.00001 -0.00001 2.09012 A45 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07743 0.00000 0.00000 0.00000 0.00001 2.07744 A47 2.20725 -0.00000 -0.00000 -0.00000 -0.00001 2.20725 A48 2.04634 0.00000 0.00000 0.00000 0.00001 2.04635 A49 2.11147 0.00000 0.00001 0.00001 0.00001 2.11148 A50 2.12538 -0.00000 -0.00001 -0.00001 -0.00002 2.12536 A51 2.06720 0.00000 -0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 0.00000 -0.00000 0.00000 2.12069 A53 2.09529 0.00000 -0.00000 -0.00000 -0.00000 2.09529 A54 1.92912 0.00000 -0.00000 0.00000 0.00000 1.92912 A55 2.14361 -0.00000 -0.00000 -0.00001 -0.00001 2.14360 A56 2.21044 -0.00000 0.00000 0.00000 0.00001 2.21044 A57 1.92704 0.00000 -0.00000 0.00000 -0.00000 1.92704 A58 2.10394 -0.00000 0.00000 -0.00001 -0.00001 2.10393 A59 2.25220 0.00000 0.00000 0.00001 0.00001 2.25221 A60 2.06865 0.00000 -0.00000 0.00000 0.00000 2.06865 A61 2.08413 0.00000 0.00000 0.00000 0.00001 2.08414 A62 2.13040 -0.00000 -0.00000 -0.00001 -0.00001 2.13040 A63 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A64 2.08917 -0.00000 -0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A66 2.00288 0.00001 -0.00000 0.00002 0.00001 2.00290 A67 2.12317 -0.00000 -0.00000 -0.00001 -0.00001 2.12316 A68 2.15712 -0.00000 0.00000 -0.00001 -0.00000 2.15712 A69 2.11127 -0.00000 -0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 -0.00000 -0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 0.00000 -0.00000 0.00000 0.00000 2.11165 A73 2.07521 -0.00000 -0.00000 -0.00000 -0.00000 2.07520 A74 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09634 A75 2.09266 -0.00000 -0.00000 -0.00000 -0.00000 2.09266 A76 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A77 2.09284 0.00000 0.00000 0.00000 0.00000 2.09284 A78 2.09224 -0.00000 -0.00000 -0.00000 -0.00000 2.09223 A79 2.09859 0.00000 0.00000 0.00000 0.00000 2.09859 A80 2.09236 0.00000 0.00000 -0.00000 0.00000 2.09236 A81 2.08923 0.00000 0.00000 0.00000 0.00001 2.08924 A82 2.09638 -0.00000 -0.00000 -0.00000 -0.00001 2.09637 A83 2.09757 -0.00000 -0.00000 0.00000 0.00000 2.09757 A84 3.14151 -0.00000 -0.00000 -0.00001 -0.00001 3.14150 A85 3.14131 -0.00000 0.00001 -0.00001 -0.00000 3.14131 D1 0.00671 0.00000 -0.00000 0.00001 0.00001 0.00673 D2 3.11220 -0.00000 0.00004 -0.00005 -0.00002 3.11218 D3 -0.00332 -0.00000 -0.00002 0.00002 0.00001 -0.00332 D4 3.13698 0.00000 -0.00000 0.00002 0.00002 3.13700 D5 -2.79963 -0.00000 -0.00006 -0.00005 -0.00012 -2.79974 D6 -0.72210 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0.00003 -0.00008 -0.00006 0.00642 D25 -3.13949 -0.00000 -0.00000 -0.00000 -0.00001 -3.13950 D26 0.00596 -0.00000 0.00002 -0.00001 0.00001 0.00598 D27 3.14126 -0.00000 0.00001 -0.00001 -0.00000 3.14126 D28 -0.00793 0.00000 -0.00003 0.00006 0.00003 -0.00790 D29 3.13813 -0.00000 -0.00000 -0.00002 -0.00002 3.13811 D30 -0.92832 -0.00000 0.00000 -0.00015 -0.00014 -0.92846 D31 1.24844 -0.00000 0.00000 -0.00015 -0.00014 1.24830 D32 -2.98780 0.00000 0.00000 -0.00014 -0.00013 -2.98794 D33 -2.99598 0.00000 0.00001 -0.00014 -0.00013 -2.99612 D34 -0.81923 -0.00000 0.00001 -0.00015 -0.00014 -0.81936 D35 1.22771 0.00000 0.00001 -0.00013 -0.00013 1.22759 D36 1.16598 -0.00000 0.00002 -0.00017 -0.00015 1.16582 D37 -2.94045 -0.00000 0.00002 -0.00017 -0.00016 -2.94061 D38 -0.89351 -0.00000 0.00001 -0.00016 -0.00015 -0.89366 D39 1.14697 -0.00000 0.00002 0.00002 0.00004 1.14702 D40 -0.93950 -0.00000 0.00001 0.00003 0.00005 -0.93945 D41 -3.03970 -0.00000 0.00002 0.00003 0.00005 -3.03966 D42 -3.08929 0.00000 0.00001 0.00003 0.00004 -3.08925 D43 1.10742 0.00000 0.00000 0.00004 0.00005 1.10746 D44 -0.99279 0.00000 0.00001 0.00004 0.00005 -0.99274 D45 -0.97863 -0.00000 0.00000 0.00005 0.00005 -0.97859 D46 -3.06511 0.00000 -0.00001 0.00006 0.00005 -3.06506 D47 1.11787 0.00000 -0.00000 0.00006 0.00005 1.11793 D48 -3.10302 0.00000 0.00000 0.00003 0.00003 -3.10299 D49 0.04281 0.00000 0.00001 0.00004 0.00005 0.04285 D50 1.12292 0.00000 0.00000 0.00004 0.00004 1.12296 D51 -2.01444 0.00000 0.00001 0.00005 0.00006 -2.01438 D52 -0.99303 -0.00000 0.00002 0.00000 0.00002 -0.99301 D53 2.15280 -0.00000 0.00002 0.00001 0.00004 2.15284 D54 1.12853 0.00000 0.00001 0.00001 0.00002 1.12855 D55 -0.97682 0.00000 0.00000 0.00001 0.00001 -0.97680 D56 -3.06305 0.00000 0.00001 0.00001 0.00002 -3.06304 D57 -1.08222 0.00000 0.00001 0.00001 0.00002 -1.08220 D58 3.09562 -0.00000 0.00001 0.00001 0.00002 3.09563 D59 1.00938 0.00000 0.00001 0.00001 0.00002 1.00940 D60 -3.12116 -0.00000 0.00000 -0.00000 0.00000 -3.12116 D61 1.05667 -0.00000 0.00000 -0.00000 -0.00000 1.05667 D62 -1.02957 -0.00000 0.00000 0.00000 0.00000 -1.02956 D63 1.96084 0.00000 -0.00008 0.00002 -0.00006 1.96078 D64 -1.22168 -0.00000 -0.00004 -0.00006 -0.00010 -1.22178 D65 -2.13096 0.00000 -0.00008 0.00001 -0.00007 -2.13103 D66 0.96971 -0.00000 -0.00004 -0.00006 -0.00010 0.96961 D67 -0.07601 0.00000 -0.00007 0.00001 -0.00006 -0.07607 D68 3.02466 -0.00000 -0.00003 -0.00006 -0.00009 3.02457 D69 -0.00168 -0.00000 0.00000 0.00000 0.00000 -0.00167 D70 3.14093 0.00000 0.00000 0.00001 0.00001 3.14094 D71 3.13587 -0.00000 -0.00001 -0.00001 -0.00001 3.13585 D72 -0.00471 -0.00000 -0.00000 -0.00000 -0.00001 -0.00472 D73 -3.14128 -0.00000 -0.00000 -0.00001 -0.00001 -3.14129 D74 0.00774 -0.00000 -0.00000 -0.00001 -0.00001 0.00773 D75 0.00428 0.00000 0.00000 0.00000 0.00001 0.00429 D76 -3.12989 0.00000 0.00000 -0.00000 0.00000 -3.12988 D77 -3.13876 0.00000 0.00000 0.00000 0.00001 -3.13875 D78 0.00297 0.00000 0.00000 0.00001 0.00001 0.00298 D79 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D80 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D81 -0.00109 -0.00000 -0.00000 -0.00000 -0.00000 -0.00109 D82 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D83 3.13295 0.00000 -0.00000 0.00000 0.00000 3.13295 D84 -0.00728 0.00000 -0.00000 0.00000 0.00000 -0.00728 D85 -0.00038 -0.00000 0.00003 -0.00006 -0.00002 -0.00041 D86 -3.14055 -0.00000 0.00002 -0.00006 -0.00004 -3.14059 D87 3.14009 0.00000 0.00000 0.00000 0.00001 3.14009 D88 -0.00008 -0.00000 -0.00001 0.00000 -0.00001 -0.00009 D89 -3.09541 0.00000 -0.00004 0.00001 -0.00003 -3.09544 D90 0.04670 0.00000 -0.00004 -0.00000 -0.00004 0.04666 D91 0.04736 -0.00000 -0.00001 -0.00006 -0.00006 0.04729 D92 -3.09372 -0.00000 -0.00000 -0.00007 -0.00007 -3.09379 D93 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00013 -0.00000 0.00000 -0.00000 -0.00000 0.00013 D96 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13819 -0.00000 -0.00000 -0.00000 -0.00000 3.13819 D101 -3.13939 -0.00000 -0.00000 -0.00000 -0.00001 -3.13939 D102 0.00559 -0.00000 -0.00000 -0.00001 -0.00001 0.00557 D103 0.00170 0.00000 -0.00000 0.00000 0.00000 0.00170 D104 -3.13651 0.00000 -0.00001 -0.00000 -0.00001 -3.13652 D105 3.13985 0.00000 -0.00000 0.00000 0.00000 3.13985 D106 -0.00022 0.00000 -0.00000 0.00001 0.00000 -0.00022 D107 -0.00124 -0.00000 0.00000 -0.00001 -0.00000 -0.00125 D108 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D109 -0.00102 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D111 3.13725 0.00000 0.00000 0.00001 0.00001 3.13726 D112 -0.00269 0.00000 0.00000 0.00000 0.00001 -0.00269 D113 0.00012 0.00000 -0.00000 0.00000 0.00000 0.00012 D114 -3.14074 0.00000 -0.00000 0.00000 0.00000 -3.14074 D115 3.14017 0.00000 0.00000 0.00000 0.00000 3.14017 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13981 -0.00000 0.00000 -0.00000 0.00000 3.13981 D120 -0.00143 -0.00000 0.00000 0.00000 0.00000 -0.00143 D121 0.00059 0.00000 -0.00000 0.00000 -0.00000 0.00059 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00050 -0.00000 0.00000 -0.00000 -0.00000 -0.00050 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000997 0.000006 NO RMS Displacement 0.000240 0.000004 NO Predicted change in Energy=-2.007662D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764665 -1.779022 2.571700 2 9 0 -3.578009 -1.141420 1.742171 3 9 0 -7.049198 -1.128210 -1.422083 4 8 0 -0.882510 0.275494 -1.278975 5 7 0 -2.123208 2.064608 0.713401 6 7 0 1.551752 -1.020313 0.239979 7 7 0 -1.800088 2.771299 -0.406222 8 7 0 -3.448320 3.818658 0.736062 9 7 0 8.668926 0.995436 -1.657437 10 6 0 -1.573924 -0.217111 -0.145649 11 6 0 -0.893079 -1.575077 0.259612 12 6 0 -1.444149 0.809599 1.015600 13 6 0 -3.058572 -0.466771 -0.481630 14 6 0 -0.817782 -2.546075 -0.933196 15 6 0 0.480080 -1.401056 0.869888 16 6 0 -3.987649 -0.911969 0.464229 17 6 0 -3.547589 -0.258197 -1.777368 18 6 0 2.666316 -0.991938 1.061918 19 6 0 -5.327014 -1.141863 0.182973 20 6 0 -4.884406 -0.474741 -2.111989 21 6 0 -3.106064 2.705617 1.374790 22 6 0 2.426648 -1.372768 2.361134 23 6 0 -5.751782 -0.913173 -1.120160 24 6 0 3.961464 -0.571616 0.496750 25 6 0 -2.626016 3.808150 -0.345976 26 6 0 5.140372 -0.574124 1.265402 27 6 0 4.034037 -0.154289 -0.844704 28 6 0 6.350508 -0.172777 0.717885 29 6 0 5.239418 0.249032 -1.403744 30 6 0 6.409201 0.243103 -0.624714 31 6 0 7.655233 0.657818 -1.194259 32 1 0 -1.532369 -2.017084 1.028114 33 1 0 -0.385847 1.023970 1.176974 34 1 0 -1.875828 0.421086 1.936849 35 1 0 -0.169077 -2.144468 -1.712648 36 1 0 -1.810917 -2.717524 -1.355215 37 1 0 -0.414470 -3.507714 -0.604940 38 1 0 -1.073465 1.232738 -1.346132 39 1 0 -2.850885 0.076084 -2.536236 40 1 0 -6.007274 -1.485183 0.952561 41 1 0 -5.250156 -0.309762 -3.118804 42 1 0 -3.527982 2.336283 2.298646 43 1 0 3.116221 -1.435590 3.189744 44 1 0 -2.627331 4.577299 -1.105846 45 1 0 5.119117 -0.894620 2.301075 46 1 0 3.129988 -0.149969 -1.441200 47 1 0 7.251291 -0.180252 1.321507 48 1 0 5.281321 0.569213 -2.439058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466931 0.000000 3 F 8.799450 4.697002 0.000000 4 O 4.664967 4.289602 6.326050 0.000000 5 N 5.154277 3.667891 6.246580 2.951241 0.000000 6 N 2.575280 5.346560 8.760733 3.148328 4.821431 7 N 6.012603 4.804786 6.617500 2.798694 1.362856 8 N 7.242433 5.062751 6.488099 4.816406 2.198438 9 N 9.384058 12.888402 15.862683 9.586004 11.101088 10 C 3.910569 2.904233 5.695438 1.416030 2.499184 11 C 2.852273 3.097561 6.397311 2.406652 3.868648 12 C 3.741826 2.981231 6.412019 2.421938 1.458592 13 C 5.065764 2.381230 4.152957 2.433509 2.951421 14 C 3.921326 4.092615 6.409360 2.843414 5.066933 15 C 1.766355 4.158892 7.875126 3.047144 4.337329 16 C 5.270456 1.361465 3.602502 3.753760 3.521113 17 C 6.310534 3.628796 3.625523 2.763308 3.691642 18 C 2.552492 6.283047 10.028960 4.436252 5.692405 19 C 6.574233 2.343100 2.354211 4.888743 4.563681 20 C 7.453194 4.123795 2.364175 4.155952 4.696311 21 C 6.043768 3.893250 6.170012 4.229913 1.346973 22 C 1.723823 6.040906 10.206087 5.188226 5.935635 23 C 7.539470 3.601434 1.349328 5.014774 5.039412 24 C 3.997845 7.662859 11.190460 5.228277 6.634745 25 C 7.157237 5.455721 6.714924 4.048451 2.101199 26 C 4.722817 8.749818 12.494608 6.593240 7.747722 27 C 5.000037 8.099976 11.140916 4.954366 6.727768 28 C 6.100680 10.028105 13.603105 7.516977 8.764118 29 C 6.319855 9.464521 12.365566 6.123256 7.873174 30 C 6.794618 10.356805 13.551561 7.321076 8.826688 31 C 8.221955 11.749281 14.814253 8.546719 10.061616 32 H 2.777715 2.336944 6.101554 3.316759 4.136223 33 H 3.335521 3.898494 7.469085 2.615068 2.077558 34 H 3.495099 2.318781 6.359757 3.368887 2.063779 35 H 4.400120 4.956077 6.960839 2.559936 5.236474 36 H 4.789057 3.898784 5.474484 3.134630 5.219720 37 H 3.803916 4.595243 7.095730 3.871181 5.975665 38 H 5.272459 4.631089 6.425671 0.978412 2.456755 39 H 6.527223 4.507304 4.507493 2.344135 3.878645 40 H 6.969011 2.577399 2.617626 5.860285 5.267275 41 H 8.409437 5.207380 2.604856 4.775335 5.486459 42 H 5.952908 3.522299 6.184295 4.903545 2.135463 43 H 2.455553 6.855270 11.166879 6.235953 6.770175 44 H 8.089054 6.459004 7.225355 4.645417 3.142836 45 H 4.451590 8.718560 12.727308 7.085581 7.983045 46 H 4.934767 7.490931 10.226102 4.038252 6.094483 47 H 6.796717 10.880007 14.592118 8.551546 9.658696 48 H 7.142974 9.944680 12.488282 6.278923 8.185429 6 7 8 9 10 6 N 0.000000 7 N 5.101836 0.000000 8 N 6.975849 2.262398 0.000000 9 N 7.636596 10.692029 12.669928 0.000000 10 C 3.250183 3.008263 4.536321 10.424574 0.000000 11 C 2.507060 4.489653 5.987373 10.085364 1.572214 12 C 3.595218 2.448783 3.626193 10.462024 1.555467 13 C 4.699172 3.474848 4.472089 11.876649 1.542529 14 C 3.052700 5.432963 7.086323 10.152066 2.572168 15 C 1.300089 4.923024 6.534191 8.898749 2.579142 16 C 5.544997 4.371449 4.769025 12.974149 2.584734 17 C 5.536587 3.756548 4.790401 12.281255 2.561162 18 C 1.385150 6.022139 7.786963 6.883014 4.476406 19 C 6.880076 5.300867 5.333120 14.277306 3.879284 20 C 6.874120 4.791600 5.348553 13.640412 3.859036 21 C 6.071706 2.209501 1.328146 12.278824 3.633391 22 C 2.321415 6.534282 8.006685 7.792518 4.860461 23 C 7.429877 5.449856 5.580477 14.556383 4.346110 24 C 2.464543 6.722047 8.616071 5.408916 5.583804 25 C 6.411797 1.326969 1.359081 11.713539 4.165304 26 C 3.758826 7.883918 9.661385 4.843263 6.870247 27 C 2.843989 6.541280 8.617935 4.844026 5.651712 28 C 4.896404 8.738616 10.580592 3.518797 7.971467 29 C 4.232250 7.543972 9.633161 3.518949 6.944186 30 C 5.093007 8.592551 10.573884 2.595935 8.010716 31 C 6.490426 9.720642 11.704953 1.164515 9.329652 32 H 3.335643 5.005757 6.149150 10.970592 2.149267 33 H 2.968391 2.749500 4.169344 9.488078 2.168212 34 H 4.087212 3.319521 3.931681 11.155295 2.198918 35 H 2.835089 5.341508 7.232460 9.379357 2.853731 36 H 4.090564 5.570267 7.055225 11.122253 2.787701 37 H 3.281323 6.433150 8.042279 10.192849 3.518998 38 H 3.805753 1.943857 4.081966 9.750251 1.947738 39 H 5.319086 3.592397 5.007167 11.589804 2.726078 40 H 7.606758 6.137129 5.892864 15.111466 4.740113 41 H 7.619203 5.362276 5.928782 14.056314 4.728944 42 H 6.427173 3.239008 2.155331 12.892364 4.038904 43 H 3.364689 7.402633 8.759045 7.761287 5.882771 44 H 7.114018 2.106049 2.154573 11.863365 5.001801 45 H 4.121894 8.285157 9.902790 5.642985 7.158371 46 H 2.464689 5.823284 7.985274 5.660260 4.879523 47 H 5.861753 9.675958 11.437469 3.502290 8.946414 48 H 4.859374 7.689470 9.841083 3.502637 7.271342 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543057 2.545031 0.000000 14 C 1.539902 3.930736 3.090074 0.000000 15 C 1.512709 2.934431 3.901481 2.499325 0.000000 16 C 3.171426 3.120448 1.398583 3.830294 4.512690 17 C 3.595815 3.655862 1.400564 3.660445 4.953405 18 C 3.695002 4.488163 5.952536 4.305201 2.232460 19 C 4.455706 4.424716 2.458306 4.852918 5.853322 20 C 4.771364 4.823558 2.447816 4.713534 6.207042 21 C 4.946238 2.546736 3.675949 6.176026 5.475411 22 C 3.934198 4.642872 6.244179 4.770281 2.452293 23 C 5.094005 5.107359 2.803636 5.200547 6.560064 24 C 4.962838 5.603358 7.088662 5.365111 3.598226 25 C 5.687612 3.498858 4.298890 6.632549 6.185627 26 C 6.198069 6.732980 8.383695 6.649964 4.749586 27 C 5.245439 5.865181 7.108768 5.410048 4.138220 28 C 7.392295 7.861958 9.489787 7.729359 5.999475 29 C 6.610722 7.130044 8.379696 6.687578 5.526616 30 C 7.577012 8.042801 9.495426 7.752674 6.331790 31 C 8.953949 9.365109 10.796210 9.062288 7.744835 32 H 1.093004 2.828088 2.648035 2.153416 2.110564 33 H 2.802478 1.091787 3.480910 4.169485 2.593237 34 H 2.786321 1.089031 2.834822 4.261532 3.163686 35 H 2.176739 4.218490 3.560794 1.090712 2.764699 36 H 2.180660 4.265663 2.717661 1.092617 3.454395 37 H 2.170623 4.724996 4.031602 1.093235 2.722746 38 H 3.239565 2.427804 2.752517 3.809897 3.776390 39 H 3.791583 3.890051 2.135236 3.684965 4.987881 40 H 5.161710 5.108044 3.433498 5.622491 6.488427 41 H 5.656751 5.729917 3.432547 5.424381 7.066554 42 H 5.138007 2.884325 3.975852 6.451931 5.663358 43 H 4.967859 5.528540 7.248839 5.805875 3.511718 44 H 6.536347 4.482858 5.100810 7.351648 7.021414 45 H 6.385695 6.901687 8.648764 6.959496 4.881131 46 H 4.594428 5.280092 6.270520 4.645889 3.732071 47 H 8.330902 8.756944 10.470276 8.705788 6.895188 48 H 7.071352 7.564681 8.628940 7.012253 6.154916 16 17 18 19 20 16 C 0.000000 17 C 2.376096 0.000000 18 C 6.681233 6.871138 0.000000 19 C 1.387752 2.791084 8.042906 0.000000 20 C 2.762652 1.394970 8.206984 2.430598 0.000000 21 C 3.833177 4.349166 6.862228 4.599582 5.043294 22 C 6.704758 7.352617 1.374930 8.057107 8.617818 23 C 2.371172 2.391523 8.696669 1.389562 1.388629 24 C 7.956462 7.852116 1.474278 9.311254 9.223032 25 C 4.978955 4.408329 7.282293 5.663727 5.153861 26 C 9.169339 9.210806 2.517326 10.538508 10.578886 27 C 8.163017 7.639485 2.491491 9.468933 9.013730 28 C 10.367653 10.208130 3.789810 11.729867 11.589765 29 C 9.485568 8.809561 3.773639 10.775051 10.174343 30 C 10.517341 10.035815 4.287102 11.845219 11.413712 31 C 11.864717 11.255324 5.718507 13.178556 12.624082 32 H 2.750935 3.876277 4.322155 3.984921 4.845123 33 H 4.150764 4.513170 3.659620 5.485800 5.770654 34 H 2.899212 4.129361 4.836653 4.174874 5.123196 35 H 4.565013 3.869955 4.131101 5.585956 5.018146 36 H 3.362821 3.040153 5.372690 4.148694 3.879318 37 H 4.544076 4.663731 4.312631 5.509187 5.608070 38 H 4.045942 2.920642 4.973314 5.105837 4.245621 39 H 3.357272 1.083061 6.672848 3.874107 2.149092 40 H 2.155442 3.874023 8.688292 1.083000 3.416620 41 H 3.846388 2.168142 8.978548 3.405881 1.083820 42 H 3.758659 4.831729 7.139740 4.450853 5.403281 43 H 7.626767 8.394333 2.219658 8.967450 9.645809 44 H 5.869213 4.967881 7.983628 6.454313 5.624040 45 H 9.290183 9.599507 2.749767 10.661573 10.941751 46 H 7.407568 6.686910 2.681325 8.668487 8.048972 47 H 11.295314 11.234987 4.663499 12.666282 12.615497 48 H 9.825313 8.892249 4.640289 11.060723 10.224422 21 22 23 24 25 21 C 0.000000 22 C 6.943846 0.000000 23 C 5.130326 8.900413 0.000000 24 C 7.839718 2.544294 9.852828 0.000000 25 C 2.099300 7.726562 5.714951 7.955340 0.000000 26 C 8.875381 3.033605 11.155487 1.407358 9.061879 27 C 8.005390 3.787584 9.819066 1.406744 7.765691 28 C 9.906737 4.420060 12.263443 2.432181 9.877123 29 C 9.132477 4.971541 11.056112 2.432798 8.697772 30 C 10.030068 5.233264 12.225872 2.812981 9.717118 31 C 11.251622 6.640948 13.498946 4.244402 10.786484 32 H 4.990051 4.226808 4.861805 5.705605 6.084204 33 H 3.204161 3.880298 6.150009 4.680568 3.884507 34 H 2.654896 4.680729 5.113567 6.093712 4.152863 35 H 6.456121 4.891729 5.747498 4.941322 6.583160 36 H 6.208123 5.794530 4.340662 6.430791 6.653372 37 H 7.054750 4.628989 5.956845 5.383603 7.647212 38 H 3.701925 5.725668 5.151956 5.657068 3.169144 39 H 4.719713 7.344097 3.376256 7.485094 4.333142 40 H 5.114500 8.551477 2.165328 10.020884 6.413929 41 H 5.820827 9.491734 2.147163 9.899229 5.615326 42 H 1.080709 7.015596 5.214642 8.233743 3.158158 43 H 7.691586 1.079839 9.873686 2.951796 8.542330 44 H 3.144191 8.542011 6.317253 8.514216 1.081201 45 H 9.026258 2.735256 11.396563 2.167968 9.439810 46 H 7.414346 4.055572 8.920280 2.150532 7.070912 47 H 10.752018 5.077411 13.250616 3.414140 10.781885 48 H 9.458218 5.912892 11.210099 3.415038 8.797595 26 27 28 29 30 26 C 0.000000 27 C 2.419254 0.000000 28 C 1.387546 2.794291 0.000000 29 C 2.794949 1.388573 2.431821 0.000000 30 C 2.418745 2.418205 1.406760 1.405459 0.000000 31 C 3.727216 3.727568 2.459367 2.459096 1.431421 32 H 6.831100 6.161359 8.101696 7.543628 8.420738 33 H 5.753332 5.001086 6.857219 6.237326 7.073083 34 H 7.118170 6.557027 8.337335 7.862308 8.673810 35 H 6.286892 4.730783 7.231877 5.922506 7.082219 36 H 7.731896 6.402678 8.796723 7.649185 8.767513 37 H 6.554418 5.576034 7.657453 6.835032 7.786623 38 H 6.978297 5.316188 7.832689 6.389326 7.582223 39 H 8.873298 7.093414 9.763036 8.171013 9.456797 40 H 11.189188 10.287341 12.429492 11.621005 12.635016 41 H 11.280701 9.559913 12.219425 10.643535 11.935943 42 H 9.202089 8.559658 10.314008 9.743286 10.567641 43 H 2.922739 4.331384 4.262088 5.333483 5.311479 44 H 9.617546 8.174959 10.319439 8.983784 10.033726 45 H 1.084338 3.409020 2.131637 3.879188 3.393961 46 H 3.398124 1.083111 3.877359 2.147160 3.402115 47 H 2.148083 3.878642 1.084355 3.414515 2.162434 48 H 3.879448 2.149683 3.414674 1.084503 2.161089 31 32 33 34 35 31 C 0.000000 32 H 9.823750 0.000000 33 H 8.391411 3.253411 0.000000 34 H 10.034988 2.624583 1.777898 0.000000 35 H 8.327145 3.063750 4.293705 4.776389 0.000000 36 H 10.051210 2.499692 4.737254 4.548930 1.775328 37 H 9.100497 2.477608 4.869517 4.902217 1.773604 38 H 8.748929 4.050800 2.623446 3.475706 3.515362 39 H 10.607442 4.338713 4.556625 4.591106 3.577883 40 H 13.995191 4.507039 6.160086 4.655269 6.451554 41 H 13.083926 5.825273 6.625258 6.122079 5.582184 42 H 11.835621 4.954648 3.585154 2.555091 6.888386 43 H 6.648643 5.159475 4.729181 5.471521 5.943832 44 H 11.004602 7.017024 4.781388 5.205464 7.182853 45 H 4.589042 6.864593 5.937106 7.126921 6.755523 46 H 4.603405 5.596535 4.538068 6.065930 3.864653 47 H 2.682276 8.978459 7.732847 9.167582 8.253854 48 H 2.681946 8.070724 6.737899 8.390190 6.131767 36 37 38 39 40 36 H 0.000000 37 H 1.771265 0.000000 38 H 4.018518 4.843090 0.000000 39 H 3.206336 4.744432 2.431753 0.000000 40 H 4.945089 6.147837 6.083877 4.957020 0.000000 41 H 4.553671 6.319040 4.792329 2.498952 4.304747 42 H 6.468383 7.230289 4.530660 5.379875 4.749994 43 H 6.824712 5.582034 6.726635 8.407043 9.393914 44 H 7.344600 8.397327 3.695717 4.728311 7.239803 45 H 8.044676 6.774494 7.495055 9.373516 11.223362 46 H 5.568867 4.953480 4.426052 6.084493 9.539521 47 H 9.783977 8.575960 8.855190 10.816740 13.327735 48 H 7.891590 7.240673 6.482133 8.147723 11.964782 41 42 43 44 45 41 H 0.000000 42 H 6.270263 0.000000 43 H 10.538573 7.691978 0.000000 44 H 5.900388 4.174194 9.359237 0.000000 45 H 11.714904 9.230985 2.256983 10.077524 0.000000 46 H 8.547906 8.030969 4.806105 7.456960 4.302995 47 H 13.267227 11.112178 4.707970 11.230028 2.452762 48 H 10.589931 10.157372 6.355337 8.965990 4.963667 46 47 48 46 H 0.000000 47 H 4.961713 0.000000 48 H 2.478140 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690181 0.0620599 0.0589317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1381706700 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000004 0.000000 -0.000025 Rot= 1.000000 0.000001 0.000001 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 636. Iteration 1 A*A^-1 deviation from orthogonality is 1.84D-15 for 1683 1521. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 5 cycles NFock= 5 Conv=0.76D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000002396 -0.000004418 -0.000000545 2 9 0.000001331 -0.000003113 -0.000000708 3 9 0.000000378 0.000000920 -0.000000295 4 8 -0.000001167 0.000001263 0.000001105 5 7 -0.000000624 -0.000003733 0.000000284 6 7 0.000000785 -0.000001206 -0.000003906 7 7 0.000000159 0.000002817 0.000010948 8 7 -0.000003399 0.000000201 0.000005751 9 7 0.000001420 0.000004195 -0.000001030 10 6 0.000000459 0.000000554 -0.000002514 11 6 0.000000924 -0.000002421 -0.000001540 12 6 -0.000001995 -0.000003245 0.000002020 13 6 0.000000887 -0.000000388 0.000005104 14 6 -0.000000180 0.000002565 -0.000001149 15 6 -0.000002346 0.000001447 -0.000003318 16 6 0.000001389 -0.000000281 -0.000003260 17 6 -0.000000338 0.000001743 -0.000000070 18 6 0.000001792 -0.000000546 -0.000000829 19 6 -0.000000202 -0.000001205 -0.000001172 20 6 0.000001159 0.000002752 -0.000000604 21 6 0.000002475 -0.000000748 0.000005874 22 6 0.000000010 -0.000002251 -0.000003338 23 6 -0.000001729 -0.000000080 0.000001571 24 6 -0.000001357 -0.000000112 -0.000001443 25 6 -0.000000415 -0.000001140 0.000001564 26 6 -0.000001269 -0.000001723 -0.000000663 27 6 0.000000326 0.000000896 0.000001823 28 6 0.000002981 0.000000946 -0.000002372 29 6 -0.000000471 0.000003365 -0.000002733 30 6 -0.000000307 0.000001456 0.000000473 31 6 -0.000002199 0.000002011 0.000001164 32 1 -0.000000748 -0.000001551 -0.000002784 33 1 0.000000179 -0.000002076 0.000001421 34 1 0.000000963 -0.000002432 0.000001593 35 1 0.000000354 0.000001899 -0.000003728 36 1 0.000000482 0.000001344 -0.000003297 37 1 0.000000920 0.000000595 -0.000004765 38 1 -0.000000977 0.000000900 0.000001243 39 1 -0.000001202 0.000003145 -0.000000069 40 1 0.000000422 -0.000002082 -0.000001004 41 1 -0.000000089 0.000003455 0.000000596 42 1 0.000000705 -0.000004050 0.000003745 43 1 -0.000000061 -0.000004188 -0.000001869 44 1 -0.000001052 0.000001210 0.000007020 45 1 0.000000535 -0.000002171 -0.000002467 46 1 -0.000000514 0.000002432 -0.000001014 47 1 -0.000000337 -0.000000810 -0.000001547 48 1 -0.000000452 0.000003858 0.000000734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010948 RMS 0.000002311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003039 RMS 0.000000782 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= -1.68D-09 DEPred=-2.01D-09 R= 8.38D-01 Trust test= 8.38D-01 RLast= 6.15D-04 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00050 0.00243 0.00327 0.00445 0.00488 Eigenvalues --- 0.00732 0.00960 0.01269 0.01397 0.01463 Eigenvalues --- 0.01659 0.01737 0.01855 0.02002 0.02017 Eigenvalues --- 0.02080 0.02086 0.02103 0.02116 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02233 0.02243 0.02273 Eigenvalues --- 0.02402 0.02442 0.02509 0.02893 0.03757 Eigenvalues --- 0.04789 0.04906 0.05189 0.05281 0.05507 Eigenvalues --- 0.05619 0.05639 0.05808 0.06006 0.06696 Eigenvalues --- 0.07851 0.08124 0.08160 0.09408 0.12625 Eigenvalues --- 0.14888 0.15419 0.15817 0.15997 0.15999 Eigenvalues --- 0.16000 0.16001 0.16003 0.16004 0.16012 Eigenvalues --- 0.16018 0.16059 0.16124 0.16213 0.17140 Eigenvalues --- 0.17875 0.18903 0.19868 0.20556 0.21982 Eigenvalues --- 0.22380 0.22728 0.22995 0.23629 0.23944 Eigenvalues --- 0.24004 0.24327 0.24836 0.24962 0.25002 Eigenvalues --- 0.25057 0.25427 0.25646 0.25720 0.26043 Eigenvalues --- 0.26866 0.27291 0.28060 0.28591 0.30413 Eigenvalues --- 0.31067 0.31949 0.33039 0.34101 0.34436 Eigenvalues --- 0.34533 0.34636 0.34674 0.34844 0.35107 Eigenvalues --- 0.35323 0.35436 0.35466 0.35527 0.35536 Eigenvalues --- 0.35627 0.35643 0.35811 0.35907 0.36121 Eigenvalues --- 0.36277 0.40660 0.41110 0.41137 0.41480 Eigenvalues --- 0.41947 0.42457 0.43915 0.44651 0.45288 Eigenvalues --- 0.45752 0.46144 0.46396 0.46918 0.47071 Eigenvalues --- 0.47324 0.47989 0.48416 0.49625 0.50941 Eigenvalues --- 0.51239 0.52983 0.53633 0.54530 0.59573 Eigenvalues --- 0.62810 0.63295 1.25600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.10431388D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.98548 0.01452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00015623 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 3.33793 0.00000 0.00000 0.00000 0.00000 3.33793 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67591 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00001 -0.00001 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 0.00000 2.45682 R11 2.61755 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50983 0.00000 0.00000 0.00000 0.00000 2.50983 R14 2.56829 0.00000 -0.00000 0.00000 0.00000 2.56829 R15 2.20061 0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97105 -0.00000 -0.00000 0.00001 0.00001 2.97106 R17 2.93941 0.00000 -0.00000 0.00001 0.00001 2.93941 R18 2.91496 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85861 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64294 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64668 0.00000 -0.00000 0.00000 0.00000 2.64668 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06591 0.00000 0.00000 0.00000 0.00000 2.06591 R29 2.62247 0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62208 0.00000 -0.00000 0.00000 0.00000 2.62208 R44 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 0.00000 -0.00000 0.00000 0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 0.00000 -0.00000 0.00000 0.00000 2.10133 A4 1.90670 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 -0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79292 0.00000 0.00000 0.00000 0.00000 1.79292 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 0.00000 0.00000 0.00001 0.00001 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91044 0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 0.00000 -0.00000 0.00000 0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00001 0.00001 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85172 -0.00000 0.00000 -0.00001 -0.00001 1.85171 A18 1.91841 -0.00000 -0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 -0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 0.00000 -0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00001 0.00001 1.95457 A22 1.88910 -0.00000 -0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 -0.00000 0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 0.00000 -0.00001 -0.00001 1.89739 A25 1.94227 -0.00000 -0.00000 0.00001 0.00001 1.94228 A26 1.90630 0.00000 0.00000 -0.00001 -0.00001 1.90629 A27 2.14550 0.00000 -0.00000 0.00000 0.00000 2.14551 A28 2.11001 0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02767 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92885 0.00000 -0.00000 0.00001 0.00001 1.92886 A31 1.93230 0.00000 0.00000 -0.00000 -0.00000 1.93230 A32 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A33 1.89902 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A34 1.89552 -0.00000 -0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 -0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 -0.00000 -0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 0.00000 0.00000 -0.00000 -0.00000 2.19751 A39 2.08126 -0.00000 0.00000 -0.00000 -0.00000 2.08126 A40 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A41 2.16133 0.00000 -0.00000 0.00000 0.00000 2.16133 A42 2.13342 -0.00000 -0.00000 0.00000 0.00000 2.13342 A43 2.05962 0.00000 -0.00000 0.00001 0.00001 2.05963 A44 2.09012 -0.00000 0.00000 -0.00001 -0.00001 2.09011 A45 1.99850 0.00000 -0.00000 0.00000 0.00000 1.99850 A46 2.07744 0.00000 -0.00000 0.00000 0.00000 2.07744 A47 2.20725 -0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 -0.00000 -0.00000 0.00000 0.00000 2.04635 A49 2.11148 0.00000 -0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 0.00000 -0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 -0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92912 0.00000 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Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000933 0.000006 NO RMS Displacement 0.000156 0.000004 NO Predicted change in Energy=-6.729004D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764632 -1.779046 2.571621 2 9 0 -3.577948 -1.141472 1.742166 3 9 0 -7.049247 -1.128223 -1.421967 4 8 0 -0.882574 0.275532 -1.279045 5 7 0 -2.123196 2.064608 0.713427 6 7 0 1.551761 -1.020323 0.239917 7 7 0 -1.800098 2.771345 -0.406170 8 7 0 -3.448317 3.818656 0.736181 9 7 0 8.669002 0.995345 -1.657350 10 6 0 -1.573940 -0.217096 -0.145702 11 6 0 -0.893075 -1.575069 0.259510 12 6 0 -1.444128 0.809591 1.015569 13 6 0 -3.058596 -0.466761 -0.481632 14 6 0 -0.817742 -2.546020 -0.933332 15 6 0 0.480071 -1.401044 0.869812 16 6 0 -3.987636 -0.911992 0.464244 17 6 0 -3.547661 -0.258161 -1.777350 18 6 0 2.666305 -0.991930 1.061885 19 6 0 -5.327007 -1.141895 0.183028 20 6 0 -4.884485 -0.474711 -2.111932 21 6 0 -3.106022 2.705608 1.374875 22 6 0 2.426608 -1.372752 2.361098 23 6 0 -5.751825 -0.913177 -1.120084 24 6 0 3.961469 -0.571617 0.496747 25 6 0 -2.626049 3.808175 -0.345887 26 6 0 5.140310 -0.573877 1.265504 27 6 0 4.034128 -0.154553 -0.844784 28 6 0 6.350466 -0.172554 0.718008 29 6 0 5.239525 0.248745 -1.403804 30 6 0 6.409241 0.243058 -0.624670 31 6 0 7.655292 0.657750 -1.194188 32 1 0 -1.532371 -2.017115 1.027983 33 1 0 -0.385819 1.023956 1.176906 34 1 0 -1.875766 0.421060 1.936828 35 1 0 -0.169053 -2.144367 -1.712775 36 1 0 -1.810871 -2.717492 -1.355354 37 1 0 -0.414393 -3.507655 -0.605110 38 1 0 -1.073567 1.232769 -1.346199 39 1 0 -2.850992 0.076149 -2.536238 40 1 0 -6.007240 -1.485241 0.952630 41 1 0 -5.250269 -0.309711 -3.118731 42 1 0 -3.527903 2.336244 2.298735 43 1 0 3.116161 -1.435590 3.189723 44 1 0 -2.627391 4.577343 -1.105738 45 1 0 5.118988 -0.894143 2.301246 46 1 0 3.130130 -0.150420 -1.441358 47 1 0 7.251195 -0.179835 1.321711 48 1 0 5.281494 0.568720 -2.439178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466822 0.000000 3 F 8.799377 4.697002 0.000000 4 O 4.664998 4.289598 6.326042 0.000000 5 N 5.154232 3.667909 6.246605 2.951250 0.000000 6 N 2.575282 5.346527 8.760756 3.148408 4.821444 7 N 6.012581 4.804814 6.617556 2.798721 1.362853 8 N 7.242379 5.062774 6.488137 4.816419 2.198442 9 N 9.384055 12.888385 15.862796 9.586128 11.101145 10 C 3.910556 2.904232 5.695437 1.416028 2.499191 11 C 2.852272 3.097551 6.397304 2.406654 3.868655 12 C 3.741786 2.981238 6.412026 2.421944 1.458592 13 C 5.065721 2.381226 4.152958 2.433503 2.951436 14 C 3.921333 4.092649 6.409413 2.843392 5.066943 15 C 1.766356 4.158834 7.875108 3.047178 4.337303 16 C 5.270377 1.361466 3.602501 3.753755 3.521133 17 C 6.310508 3.628795 3.625522 2.763299 3.691657 18 C 2.552491 6.282980 10.028961 4.436322 5.692378 19 C 6.574147 2.343100 2.354211 4.888736 4.563704 20 C 7.453153 4.123794 2.364175 4.155942 4.696330 21 C 6.043697 3.893281 6.170058 4.229926 1.346975 22 C 1.723821 6.040800 10.206038 5.188272 5.935569 23 C 7.539406 3.601435 1.349326 5.014769 5.039437 24 C 3.997843 7.662807 11.190493 5.228370 6.634740 25 C 7.157207 5.455739 6.714959 4.048463 2.101198 26 C 4.722810 8.749708 12.494603 6.593281 7.747574 27 C 5.000040 8.100001 11.141023 4.954545 6.727952 28 C 6.100675 10.028016 13.603128 7.517038 8.764009 29 C 6.319858 9.464548 12.365691 6.123429 7.873353 30 C 6.794615 10.356775 13.551642 7.321191 8.826722 31 C 8.221951 11.749258 14.814353 8.546838 10.061663 32 H 2.777718 2.336920 6.101501 3.316752 4.136241 33 H 3.335504 3.898498 7.469089 2.615071 2.077558 34 H 3.495015 2.318798 6.359772 3.368894 2.063779 35 H 4.400145 4.956105 6.960904 2.559911 5.236468 36 H 4.789054 3.898850 5.474559 3.134606 5.219760 37 H 3.803920 4.595280 7.095790 3.871161 5.975672 38 H 5.272506 4.631084 6.425634 0.978412 2.456774 39 H 6.527228 4.507306 4.507489 2.344132 3.878658 40 H 6.968910 2.577402 2.617623 5.860281 5.267300 41 H 8.409404 5.207379 2.604859 4.775323 5.486476 42 H 5.952809 3.522326 6.184337 4.903550 2.135460 43 H 2.455545 6.855146 11.166812 6.236001 6.770102 44 H 8.089034 6.459022 7.225393 4.645428 3.142835 45 H 4.451581 8.718397 12.727257 7.085575 7.982769 46 H 4.934775 7.491016 10.226251 4.038512 6.094824 47 H 6.796708 10.879884 14.592116 8.551578 9.658505 48 H 7.142979 9.944753 12.488455 6.279140 8.185721 6 7 8 9 10 6 N 0.000000 7 N 5.101876 0.000000 8 N 6.975871 2.262400 0.000000 9 N 7.636599 10.692131 12.670023 0.000000 10 C 3.250213 3.008283 4.536331 10.424632 0.000000 11 C 2.507060 4.489670 5.987383 10.085370 1.572217 12 C 3.595215 2.448782 3.626197 10.462045 1.555470 13 C 4.699198 3.474887 4.472108 11.876726 1.542526 14 C 3.052672 5.432981 7.086346 10.152033 2.572175 15 C 1.300091 4.923020 6.534169 8.898753 2.579140 16 C 5.544996 4.371489 4.769051 12.974189 2.584733 17 C 5.536638 3.756596 4.790422 12.281389 2.561159 18 C 1.385152 6.022141 7.786939 6.883013 4.476417 19 C 6.880078 5.300914 5.333153 14.277361 3.879282 20 C 6.874165 4.791654 5.348582 13.640554 3.859033 21 C 6.071708 2.209498 1.328147 12.278866 3.633404 22 C 2.321416 6.534245 8.006611 7.792514 4.860450 23 C 7.429903 5.449911 5.580512 14.556489 4.346111 24 C 2.464546 6.722076 8.616075 5.408916 5.583831 25 C 6.411837 1.326969 1.359082 11.713672 4.165311 26 C 3.758833 7.883798 9.661214 4.843263 6.870222 27 C 2.843990 6.541518 8.618168 4.844025 5.651819 28 C 4.896412 8.738536 10.580464 3.518796 7.971460 29 C 4.232252 7.544208 9.633400 3.518949 6.944288 30 C 5.093011 8.592626 10.573943 2.595935 8.010764 31 C 6.490429 9.720733 11.705032 1.164516 9.329705 32 H 3.335643 5.005779 6.149165 10.970594 2.149264 33 H 2.968374 2.749487 4.169350 9.488077 2.168210 34 H 4.087179 3.319519 3.931683 11.155269 2.198925 35 H 2.835080 5.341511 7.232468 9.379343 2.853734 36 H 4.090546 5.570314 7.055281 11.122235 2.787719 37 H 3.281257 6.433163 8.042300 10.192756 3.519003 38 H 3.805855 1.943892 4.081979 9.750427 1.947735 39 H 5.319165 3.592444 5.007184 11.589979 2.726081 40 H 7.606747 6.137174 5.892899 15.111498 4.740113 41 H 7.619258 5.362329 5.928810 14.056489 4.728940 42 H 6.427151 3.239003 2.155333 12.892366 4.038909 43 H 3.364692 7.402591 8.758958 7.761289 5.882757 44 H 7.114068 2.106048 2.154574 11.863535 5.001807 45 H 4.121906 8.284905 9.902455 5.642982 7.158298 46 H 2.464684 5.823700 7.985688 5.660259 4.879697 47 H 5.861761 9.675791 11.437234 3.502289 8.946379 48 H 4.859374 7.689839 9.841473 3.502638 7.271486 11 12 13 14 15 11 C 0.000000 12 C 2.561618 0.000000 13 C 2.543054 2.545033 0.000000 14 C 1.539900 3.930737 3.090110 0.000000 15 C 1.512707 2.934398 3.901468 2.499323 0.000000 16 C 3.171419 3.120455 1.398581 3.830338 4.512656 17 C 3.595814 3.655864 1.400565 3.660481 4.953411 18 C 3.695002 4.488126 5.952541 4.305191 2.232461 19 C 4.455698 4.424723 2.458306 4.852968 5.853289 20 C 4.771361 4.823562 2.447817 4.713578 6.207041 21 C 4.946248 2.546737 3.675975 6.176053 5.475376 22 C 3.934196 4.642808 6.244150 4.770286 2.452293 23 C 5.094001 5.107368 2.803639 5.200599 6.560049 24 C 4.962841 5.603337 7.088691 5.365095 3.598229 25 C 5.687620 3.498858 4.298907 6.632560 6.185618 26 C 6.198075 6.732850 8.383676 6.650008 4.749590 27 C 5.245441 5.865303 7.108874 5.409953 4.138224 28 C 7.392303 7.861860 9.489792 7.729389 5.999480 29 C 6.610726 7.130156 8.379808 6.687492 5.526621 30 C 7.577016 8.042807 9.495486 7.752646 6.331793 31 C 8.953954 9.365122 10.796280 9.062256 7.744838 32 H 1.093003 2.828111 2.648000 2.153414 2.110565 33 H 2.802473 1.091787 3.480909 4.169459 2.593202 34 H 2.786325 1.089030 2.834830 4.261548 3.163630 35 H 2.176744 4.218476 3.560833 1.090712 2.764714 36 H 2.180658 4.265688 2.717720 1.092617 3.454391 37 H 2.170620 4.724994 4.031637 1.093235 2.722732 38 H 3.239573 2.427826 2.752493 3.809875 3.776435 39 H 3.791592 3.890056 2.135241 3.684994 4.987911 40 H 5.161702 5.108053 3.433498 5.622543 6.488386 41 H 5.656747 5.729920 3.432547 5.424421 7.066560 42 H 5.138008 2.884320 3.975868 6.451955 5.663303 43 H 4.967854 5.528473 7.248800 5.805878 3.511716 44 H 6.536355 4.482857 5.100827 7.351656 7.021412 45 H 6.385706 6.901461 8.648697 6.959594 4.881137 46 H 4.594426 5.280336 6.270684 4.645716 3.732074 47 H 8.330911 8.756787 10.470252 8.705848 6.895192 48 H 7.071353 7.564871 8.629097 7.012122 6.154920 16 17 18 19 20 16 C 0.000000 17 C 2.376093 0.000000 18 C 6.681204 6.871175 0.000000 19 C 1.387751 2.791083 8.042880 0.000000 20 C 2.762650 1.394969 8.207013 2.430597 0.000000 21 C 3.833213 4.349195 6.862179 4.599625 5.043330 22 C 6.704691 7.352616 1.374930 8.057036 8.617805 23 C 2.371173 2.391524 8.696672 1.389563 1.388630 24 C 7.956455 7.852184 1.474277 9.311252 9.223096 25 C 4.978977 4.408350 7.282296 5.663755 5.153888 26 C 9.169282 9.210835 2.517326 10.538459 10.578914 27 C 8.163086 7.639629 2.491491 9.469007 9.013869 28 C 10.367618 10.208185 3.789811 11.729842 11.589822 29 C 9.485643 8.809718 3.773640 10.775135 10.174499 30 C 10.517364 10.035925 4.287102 11.845252 11.413825 31 C 11.864748 11.255448 5.718505 13.178601 12.624212 32 H 2.750895 3.876237 4.322156 3.984874 4.845074 33 H 4.150767 4.513170 3.659575 5.485804 5.770655 34 H 2.899229 4.129370 4.836576 4.174890 5.123207 35 H 4.565056 3.870004 4.131114 5.586010 5.018205 36 H 3.362897 3.040203 5.372683 4.148776 3.879379 37 H 4.544122 4.663768 4.312591 5.509243 5.608118 38 H 4.045924 2.920600 4.973409 5.105812 4.245578 39 H 3.357272 1.083061 6.672919 3.874106 2.149088 40 H 2.155443 3.874022 8.688249 1.083000 3.416619 41 H 3.846387 2.168140 8.978592 3.405882 1.083820 42 H 3.758689 4.831749 7.139660 4.450892 5.403311 43 H 7.626685 8.394324 2.219661 8.967360 9.645785 44 H 5.869235 4.967903 7.983646 6.454342 5.624069 45 H 9.290075 9.599491 2.749770 10.661475 10.941734 46 H 7.407693 6.687106 2.681325 8.668611 8.049155 47 H 11.295248 11.235017 4.663499 12.666228 12.615530 48 H 9.825433 8.892453 4.640290 11.060853 10.224625 21 22 23 24 25 21 C 0.000000 22 C 6.943748 0.000000 23 C 5.130371 8.900371 0.000000 24 C 7.839689 2.544291 9.852862 0.000000 25 C 2.099298 7.726520 5.714983 7.955375 0.000000 26 C 8.875189 3.033596 11.155482 1.407359 9.061749 27 C 8.005570 3.787586 9.819174 1.406744 7.765956 28 C 9.906586 4.420054 12.263464 2.432183 9.877038 29 C 9.132655 4.971543 11.056236 2.432800 8.698045 30 C 10.030083 5.233261 12.225950 2.812981 9.717214 31 C 11.251652 6.640943 13.499040 4.244401 10.786600 32 H 4.990072 4.226809 4.861756 5.705607 6.084214 33 H 3.204161 3.880240 6.150014 4.680532 3.884508 34 H 2.654897 4.680618 5.113584 6.093648 4.152862 35 H 6.456130 4.891757 5.747561 4.941330 6.583158 36 H 6.208187 5.794530 4.340740 6.430783 6.653411 37 H 7.054774 4.628983 5.956903 5.383547 7.647221 38 H 3.701941 5.725732 5.151923 5.657194 3.169155 39 H 4.719736 7.344132 3.376254 7.485200 4.333159 40 H 5.114545 8.551387 2.165326 10.020863 6.413958 41 H 5.820862 9.491734 2.147165 9.899312 5.615353 42 H 1.080709 7.015464 5.214681 8.233681 3.158156 43 H 7.691472 1.079839 9.873628 2.951798 8.542282 44 H 3.144189 8.541983 6.317287 8.514271 1.081201 45 H 9.025916 2.735244 11.396510 2.167969 9.439529 46 H 7.414692 4.055577 8.920434 2.150531 7.071360 47 H 10.751769 5.077402 13.250611 3.414141 10.781699 48 H 9.458526 5.912895 11.210270 3.415039 8.798021 26 27 28 29 30 26 C 0.000000 27 C 2.419253 0.000000 28 C 1.387548 2.794291 0.000000 29 C 2.794951 1.388573 2.431824 0.000000 30 C 2.418745 2.418204 1.406760 1.405460 0.000000 31 C 3.727214 3.727566 2.459364 2.459095 1.431420 32 H 6.831107 6.161356 8.101704 7.543626 8.420740 33 H 5.753175 5.001205 6.857095 6.237428 7.073070 34 H 7.117998 6.557099 8.337193 7.862371 8.673771 35 H 6.286964 4.730698 7.231934 5.922429 7.082212 36 H 7.731940 6.402605 8.796759 7.649118 8.767497 37 H 6.554462 5.575848 7.657470 6.834855 7.786541 38 H 6.978340 5.316449 7.832761 6.389582 7.582384 39 H 8.873369 7.093597 9.763134 8.171210 9.456948 40 H 11.189117 10.287395 12.429444 11.621068 12.635027 41 H 11.280754 9.560070 12.219510 10.643713 11.936083 42 H 9.201864 8.559796 10.313822 9.743421 10.567619 43 H 2.922730 4.331393 4.262084 5.333493 5.311481 44 H 9.617434 8.175254 10.319374 8.984096 10.033851 45 H 1.084337 3.409020 2.131635 3.879190 3.393960 46 H 3.398123 1.083111 3.877359 2.147159 3.402113 47 H 2.148084 3.878641 1.084354 3.414517 2.162435 48 H 3.879450 2.149683 3.414676 1.084503 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823752 0.000000 33 H 8.391404 3.253441 0.000000 34 H 10.034956 2.624617 1.777894 0.000000 35 H 8.327134 3.063753 4.293660 4.776388 0.000000 36 H 10.051193 2.499677 4.737252 4.548976 1.775328 37 H 9.100408 2.477615 4.869486 4.902230 1.773603 38 H 8.749099 4.050801 2.623482 3.475724 3.515333 39 H 10.607608 4.338685 4.556628 4.591116 3.577929 40 H 13.995214 4.506997 6.160093 4.655288 6.451608 41 H 13.084087 5.825223 6.625257 6.122089 5.582242 42 H 11.835612 4.954664 3.585149 2.555086 6.888393 43 H 6.648644 5.159471 4.729129 5.471401 5.943860 44 H 11.004753 7.017030 4.781387 5.205462 7.182848 45 H 4.589038 6.864608 5.936847 7.126650 6.755649 46 H 4.603403 5.596527 4.538322 6.066113 3.864466 47 H 2.682274 8.978469 7.732662 9.167380 8.253943 48 H 2.681948 8.070719 6.738081 8.390328 6.131636 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018490 4.843071 0.000000 39 H 3.206364 4.744462 2.431708 0.000000 40 H 4.945174 6.147897 6.083857 4.957019 0.000000 41 H 4.553720 6.319084 4.792280 2.498943 4.304747 42 H 6.468448 7.230312 4.530670 5.379889 4.750037 43 H 6.824708 5.582026 6.726704 8.407074 9.393801 44 H 7.344633 8.397332 3.695723 4.728328 7.239833 45 H 8.044767 6.774633 7.495021 9.373542 11.223240 46 H 5.568730 4.953179 4.426436 6.084728 9.539626 47 H 9.784039 8.576028 8.855216 10.816815 13.327655 48 H 7.891483 7.240426 6.482466 8.147967 11.964891 41 42 43 44 45 41 H 0.000000 42 H 6.270292 0.000000 43 H 10.538564 7.691825 0.000000 44 H 5.900418 4.174193 9.359206 0.000000 45 H 11.714913 9.230609 2.256961 10.077256 0.000000 46 H 8.548101 8.031264 4.806118 7.457442 4.302995 47 H 13.267290 11.111894 4.707961 11.229858 2.452760 48 H 10.590158 10.157630 6.355348 8.966470 4.963668 46 47 48 46 H 0.000000 47 H 4.961713 0.000000 48 H 2.478139 4.310957 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690210 0.0620593 0.0589315 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1353116590 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000003 -0.000009 0.000011 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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1641. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2854 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1641. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 5 cycles NFock= 5 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 0.000000385 -0.000000527 -0.000000557 2 9 0.000000961 -0.000002949 -0.000000884 3 9 -0.000000761 0.000000779 -0.000000570 4 8 -0.000000230 0.000002335 0.000001372 5 7 0.000001168 -0.000000422 0.000004833 6 7 -0.000000901 0.000002652 -0.000001111 7 7 -0.000003365 -0.000000487 0.000004267 8 7 -0.000001142 -0.000001435 0.000005509 9 7 -0.000000610 0.000003668 0.000000007 10 6 -0.000000970 -0.000000603 -0.000000742 11 6 0.000000738 -0.000000626 -0.000001798 12 6 -0.000000218 -0.000002478 0.000001305 13 6 0.000000400 0.000000031 0.000002098 14 6 -0.000000222 0.000002235 -0.000002181 15 6 0.000001230 -0.000004499 -0.000004410 16 6 0.000001683 -0.000000619 -0.000001303 17 6 -0.000000220 0.000001895 0.000000204 18 6 0.000001891 -0.000000767 -0.000001413 19 6 -0.000001580 -0.000001157 -0.000002074 20 6 -0.000000098 0.000002338 -0.000000219 21 6 -0.000000398 -0.000004051 0.000003836 22 6 0.000000221 -0.000004909 -0.000003248 23 6 0.000000726 0.000000317 0.000001806 24 6 -0.000000851 0.000000012 -0.000001747 25 6 0.000001867 0.000001410 0.000004402 26 6 -0.000000246 -0.000001024 -0.000001683 27 6 -0.000000038 0.000001252 0.000001177 28 6 0.000000637 0.000000568 -0.000002546 29 6 -0.000000036 0.000002818 -0.000000825 30 6 -0.000000255 0.000001607 0.000000297 31 6 0.000000266 0.000002572 -0.000000361 32 1 0.000000053 -0.000001728 -0.000002125 33 1 0.000000202 -0.000001736 0.000001344 34 1 0.000000286 -0.000003127 0.000001470 35 1 0.000000029 0.000002067 -0.000002963 36 1 -0.000000073 0.000001521 -0.000003517 37 1 0.000000631 0.000000577 -0.000004636 38 1 0.000000109 0.000001485 0.000001983 39 1 -0.000000851 0.000002891 0.000000322 40 1 0.000000704 -0.000002151 -0.000000752 41 1 -0.000000234 0.000003443 0.000000679 42 1 0.000000154 -0.000003814 0.000004049 43 1 0.000000596 -0.000003961 -0.000002256 44 1 -0.000001136 0.000001398 0.000006869 45 1 0.000000365 -0.000002483 -0.000001875 46 1 -0.000000524 0.000002445 -0.000000985 47 1 0.000000106 -0.000000749 -0.000001355 48 1 -0.000000451 0.000003987 0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006869 RMS 0.000002051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001718 RMS 0.000000462 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= -3.68D-10 DEPred=-6.73D-10 R= 5.47D-01 Trust test= 5.47D-01 RLast= 5.16D-04 DXMaxT set to 3.76D-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 --- 0.00046 0.00241 0.00305 0.00405 0.00527 Eigenvalues --- 0.00731 0.00959 0.01397 0.01409 0.01469 Eigenvalues --- 0.01641 0.01739 0.01857 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02110 0.02117 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02166 0.02189 Eigenvalues --- 0.02196 0.02227 0.02233 0.02243 0.02402 Eigenvalues --- 0.02442 0.02497 0.02897 0.03425 0.03765 Eigenvalues --- 0.04765 0.04874 0.05236 0.05504 0.05569 Eigenvalues --- 0.05620 0.05656 0.05775 0.06004 0.06865 Eigenvalues --- 0.07855 0.08162 0.08253 0.09410 0.12550 Eigenvalues --- 0.14784 0.15314 0.15632 0.15996 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16010 Eigenvalues --- 0.16024 0.16055 0.16128 0.16176 0.17185 Eigenvalues --- 0.17873 0.18922 0.19734 0.20602 0.21965 Eigenvalues --- 0.22367 0.22731 0.22843 0.23693 0.23967 Eigenvalues --- 0.24096 0.24328 0.24756 0.24975 0.25004 Eigenvalues --- 0.25083 0.25432 0.25607 0.25726 0.26041 Eigenvalues --- 0.26848 0.27312 0.28436 0.28765 0.30299 Eigenvalues --- 0.31117 0.31723 0.33270 0.34120 0.34437 Eigenvalues --- 0.34537 0.34649 0.34674 0.34818 0.35105 Eigenvalues --- 0.35341 0.35437 0.35452 0.35522 0.35539 Eigenvalues --- 0.35633 0.35648 0.35775 0.35904 0.36093 Eigenvalues --- 0.36444 0.40551 0.41083 0.41143 0.41348 Eigenvalues --- 0.41946 0.42511 0.43949 0.44548 0.45189 Eigenvalues --- 0.45673 0.46159 0.46408 0.46971 0.47098 Eigenvalues --- 0.47519 0.48012 0.48426 0.50106 0.50373 Eigenvalues --- 0.51216 0.52911 0.53679 0.54669 0.59873 Eigenvalues --- 0.62914 0.63211 1.25432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.62088135D-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= 4.57869419D-04 Quartic linear search produced a step of -0.31138. Iteration 1 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33793 0.00000 -0.00000 0.00000 0.00000 3.33793 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45682 -0.00000 -0.00000 0.00000 -0.00000 2.45682 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50983 0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56829 0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 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1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 -0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79292 0.00000 -0.00000 0.00000 0.00000 1.79292 A8 1.79311 0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 -0.00000 0.00000 0.00000 1.87060 A10 1.90409 -0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93043 0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 -0.00000 0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 0.00000 -0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 -0.00000 0.00000 -3.14138 D119 3.13981 -0.00000 -0.00000 0.00000 0.00000 3.13981 D120 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00050 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.626859D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764631 -1.779001 2.571635 2 9 0 -3.577950 -1.141493 1.742153 3 9 0 -7.049231 -1.128225 -1.422001 4 8 0 -0.882560 0.275548 -1.279018 5 7 0 -2.123199 2.064605 0.713454 6 7 0 1.551758 -1.020311 0.239917 7 7 0 -1.800076 2.771354 -0.406129 8 7 0 -3.448346 3.818636 0.736174 9 7 0 8.669002 0.995320 -1.657379 10 6 0 -1.573937 -0.217090 -0.145688 11 6 0 -0.893076 -1.575065 0.259522 12 6 0 -1.444137 0.809585 1.015594 13 6 0 -3.058589 -0.466754 -0.481632 14 6 0 -0.817756 -2.546018 -0.933318 15 6 0 0.480073 -1.401041 0.869814 16 6 0 -3.987633 -0.911999 0.464232 17 6 0 -3.547646 -0.258143 -1.777352 18 6 0 2.666305 -0.991920 1.061882 19 6 0 -5.327002 -1.141906 0.183006 20 6 0 -4.884467 -0.474695 -2.111944 21 6 0 -3.106062 2.705582 1.374868 22 6 0 2.426612 -1.372743 2.361094 23 6 0 -5.751813 -0.913176 -1.120106 24 6 0 3.961468 -0.571612 0.496740 25 6 0 -2.626035 3.808178 -0.345862 26 6 0 5.140305 -0.573845 1.265502 27 6 0 4.034132 -0.154584 -0.844801 28 6 0 6.350462 -0.172529 0.718001 29 6 0 5.239530 0.248706 -1.403827 30 6 0 6.409242 0.243047 -0.624687 31 6 0 7.655293 0.657731 -1.194210 32 1 0 -1.532372 -2.017107 1.027999 33 1 0 -0.385829 1.023948 1.176940 34 1 0 -1.875781 0.421047 1.936847 35 1 0 -0.169076 -2.144368 -1.712770 36 1 0 -1.810890 -2.717492 -1.355330 37 1 0 -0.414403 -3.507652 -0.605099 38 1 0 -1.073536 1.232788 -1.346159 39 1 0 -2.850976 0.076176 -2.536234 40 1 0 -6.007236 -1.485264 0.952600 41 1 0 -5.250244 -0.309687 -3.118743 42 1 0 -3.527972 2.336202 2.298709 43 1 0 3.116167 -1.435585 3.189717 44 1 0 -2.627359 4.577355 -1.105704 45 1 0 5.118979 -0.894081 2.301253 46 1 0 3.130138 -0.150473 -1.441382 47 1 0 7.251187 -0.179787 1.321710 48 1 0 5.281502 0.568652 -2.439210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466818 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664969 4.289593 6.326047 0.000000 5 N 5.154193 3.667913 6.246609 2.951246 0.000000 6 N 2.575284 5.346522 8.760744 3.148383 4.821437 7 N 6.012530 4.804822 6.617578 2.798717 1.362852 8 N 7.242349 5.062773 6.488107 4.816402 2.198444 9 N 9.384056 12.888391 15.862778 9.586113 11.101164 10 C 3.910538 2.904226 5.695436 1.416027 2.499189 11 C 2.852271 3.097535 6.397299 2.406654 3.868651 12 C 3.741750 2.981234 6.412025 2.421943 1.458592 13 C 5.065712 2.381224 4.152959 2.433504 2.951434 14 C 3.921346 4.092615 6.409386 2.843403 5.066940 15 C 1.766358 4.158832 7.875104 3.047162 4.337301 16 C 5.270374 1.361466 3.602502 3.753754 3.521136 17 C 6.310501 3.628793 3.625523 2.763304 3.691655 18 C 2.552492 6.282982 10.028953 4.436297 5.692372 19 C 6.574148 2.343101 2.354211 4.888738 4.563709 20 C 7.453149 4.123793 2.364176 4.155947 4.696330 21 C 6.043674 3.893272 6.170019 4.229910 1.346974 22 C 1.723820 6.040805 10.206038 5.188246 5.935559 23 C 7.539406 3.601435 1.349327 5.014773 5.039440 24 C 3.997842 7.662809 11.190482 5.228346 6.634740 25 C 7.157162 5.455749 6.714970 4.048452 2.101200 26 C 4.722808 8.749708 12.494592 6.593250 7.747559 27 C 5.000041 8.100007 11.141009 4.954535 6.727978 28 C 6.100674 10.028018 13.603116 7.517011 8.764001 29 C 6.319859 9.464555 12.365676 6.123421 7.873382 30 C 6.794615 10.356780 13.551628 7.321174 8.826735 31 C 8.221951 11.749263 14.814337 8.546823 10.061679 32 H 2.777719 2.336901 6.101504 3.316753 4.136229 33 H 3.335454 3.898492 7.469089 2.615067 2.077557 34 H 3.494987 2.318796 6.359772 3.368894 2.063781 35 H 4.400162 4.956074 6.960864 2.559921 5.236470 36 H 4.789063 3.898804 5.474526 3.134631 5.219756 37 H 3.803944 4.595250 7.095770 3.871168 5.975669 38 H 5.272460 4.631087 6.425657 0.978411 2.456769 39 H 6.527221 4.507306 4.507488 2.344142 3.878657 40 H 6.968912 2.577403 2.617626 5.860280 5.267305 41 H 8.409399 5.207378 2.604860 4.775327 5.486475 42 H 5.952799 3.522303 6.184272 4.903533 2.135459 43 H 2.455542 6.855154 11.166815 6.235975 6.770094 44 H 8.088985 6.459036 7.225417 4.645418 3.142837 45 H 4.451578 8.718393 12.727246 7.085538 7.982736 46 H 4.934777 7.491025 10.226238 4.038514 6.094870 47 H 6.796706 10.879883 14.592103 8.551547 9.658488 48 H 7.142980 9.944761 12.488438 6.279141 8.185765 6 7 8 9 10 6 N 0.000000 7 N 5.101851 0.000000 8 N 6.975867 2.262399 0.000000 9 N 7.636600 10.692125 12.670057 0.000000 10 C 3.250204 3.008283 4.536317 10.424633 0.000000 11 C 2.507060 4.489666 5.987371 10.085372 1.572216 12 C 3.595216 2.448780 3.626199 10.462068 1.555470 13 C 4.699187 3.474895 4.472083 11.876719 1.542524 14 C 3.052681 5.432984 7.086326 10.152040 2.572173 15 C 1.300091 4.923006 6.534169 8.898754 2.579136 16 C 5.544988 4.371501 4.769034 12.974186 2.584729 17 C 5.536623 3.756608 4.790386 12.281371 2.561160 18 C 1.385153 6.022113 7.786944 6.883014 4.476410 19 C 6.880070 5.300932 5.333134 14.277356 3.879280 20 C 6.874150 4.791670 5.348542 13.640532 3.859032 21 C 6.071711 2.209496 1.328148 12.278912 3.633388 22 C 2.321416 6.534214 8.006617 7.792515 4.860441 23 C 7.429891 5.449930 5.580481 14.556474 4.346110 24 C 2.464547 6.722052 8.616087 5.408917 5.583826 25 C 6.411817 1.326968 1.359083 11.713673 4.165305 26 C 3.758834 7.883755 9.661212 4.843264 6.870210 27 C 2.843990 6.541524 8.618204 4.844025 5.651824 28 C 4.896413 8.738500 10.580471 3.518797 7.971452 29 C 4.232252 7.544217 9.633442 3.518949 6.944294 30 C 5.093012 8.592614 10.573969 2.595936 8.010763 31 C 6.490431 9.720725 11.705063 1.164516 9.329706 32 H 3.335646 5.005771 6.149147 10.970597 2.149262 33 H 2.968375 2.749478 4.169360 9.488106 2.168208 34 H 4.087188 3.319519 3.931690 11.155300 2.198928 35 H 2.835095 5.341516 7.232452 9.379357 2.853731 36 H 4.090555 5.570326 7.055255 11.122246 2.787721 37 H 3.281266 6.433163 8.042283 10.192757 3.519002 38 H 3.805819 1.943888 4.081965 9.750400 1.947737 39 H 5.319150 3.592454 5.007146 11.589957 2.726086 40 H 7.606740 6.137192 5.892886 15.111494 4.740109 41 H 7.619239 5.362345 5.928766 14.056459 4.728939 42 H 6.427166 3.239001 2.155334 12.892431 4.038890 43 H 3.364692 7.402560 8.758969 7.761290 5.882749 44 H 7.114041 2.106049 2.154574 11.863520 5.001803 45 H 4.121906 8.284845 9.902436 5.642983 7.158280 46 H 2.464684 5.823730 7.985739 5.660258 4.879712 47 H 5.861762 9.675745 11.437231 3.502292 8.946367 48 H 4.859373 7.689867 9.841529 3.502637 7.271498 11 12 13 14 15 11 C 0.000000 12 C 2.561615 0.000000 13 C 2.543051 2.545031 0.000000 14 C 1.539899 3.930735 3.090096 0.000000 15 C 1.512706 2.934400 3.901465 2.499323 0.000000 16 C 3.171410 3.120453 1.398579 3.830310 4.512655 17 C 3.595814 3.655864 1.400566 3.660473 4.953405 18 C 3.695002 4.488128 5.952533 4.305198 2.232461 19 C 4.455690 4.424722 2.458306 4.852938 5.853287 20 C 4.771359 4.823561 2.447817 4.713563 6.207035 21 C 4.946235 2.546739 3.675943 6.176031 5.475381 22 C 3.934193 4.642803 6.244145 4.770288 2.452292 23 C 5.093996 5.107367 2.803640 5.200575 6.560045 24 C 4.962841 5.603345 7.088682 5.365102 3.598228 25 C 5.687613 3.498858 4.298905 6.632555 6.185608 26 C 6.198075 6.732845 8.383664 6.650020 4.749589 27 C 5.245444 5.865332 7.108871 5.409955 4.138224 28 C 7.392304 7.861862 9.489780 7.729402 5.999480 29 C 6.610729 7.130188 8.379804 6.687494 5.526621 30 C 7.577019 8.042826 9.495479 7.752654 6.331794 31 C 8.953957 9.365144 10.796273 9.062265 7.744839 32 H 1.093003 2.828096 2.648003 2.153413 2.110567 33 H 2.802468 1.091787 3.480905 4.169461 2.593200 34 H 2.786323 1.089030 2.834831 4.261542 3.163639 35 H 2.176745 4.218482 3.560811 1.090713 2.764719 36 H 2.180657 4.265684 2.717706 1.092617 3.454391 37 H 2.170619 4.724990 4.031628 1.093235 2.722731 38 H 3.239571 2.427822 2.752505 3.809886 3.776413 39 H 3.791599 3.890060 2.135244 3.684999 4.987907 40 H 5.161691 5.108050 3.433497 5.622507 6.488384 41 H 5.656745 5.729918 3.432547 5.424408 7.066553 42 H 5.137993 2.884322 3.975824 6.451925 5.663316 43 H 4.967850 5.528469 7.248797 5.805879 3.511715 44 H 6.536349 4.482858 5.100830 7.351654 7.021398 45 H 6.385704 6.901441 8.648681 6.959610 4.881135 46 H 4.594430 5.280381 6.270686 4.645711 3.732076 47 H 8.330911 8.756782 10.470238 8.705863 6.895191 48 H 7.071357 7.564914 8.629096 7.012120 6.154921 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681202 6.871162 0.000000 19 C 1.387752 2.791083 8.042877 0.000000 20 C 2.762649 1.394968 8.207000 2.430597 0.000000 21 C 3.833186 4.349155 6.862194 4.599595 5.043286 22 C 6.704693 7.352607 1.374930 8.057039 8.617798 23 C 2.371173 2.391525 8.696665 1.389562 1.388631 24 C 7.956451 7.852168 1.474276 9.311247 9.223079 25 C 4.978983 4.408344 7.282276 5.663767 5.153888 26 C 9.169277 9.210816 2.517325 10.538454 10.578896 27 C 8.163085 7.639617 2.491490 9.469003 9.013853 28 C 10.367614 10.208166 3.789811 11.729837 11.589803 29 C 9.485643 8.809704 3.773640 10.775130 10.174481 30 C 10.517361 10.035908 4.287101 11.845248 11.413806 31 C 11.864747 11.255431 5.718505 13.178596 12.624192 32 H 2.750891 3.876245 4.322157 3.984872 4.845082 33 H 4.150764 4.513168 3.659574 5.485802 5.770653 34 H 2.899229 4.129371 4.836588 4.174890 5.123207 35 H 4.565024 3.869981 4.131128 5.585973 5.018173 36 H 3.362859 3.040201 5.372689 4.148734 3.879366 37 H 4.544101 4.663765 4.312597 5.509219 5.608109 38 H 4.045935 2.920620 4.973369 5.105829 4.245600 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155443 3.874022 8.688248 1.083000 3.416619 41 H 3.846385 2.168139 8.978575 3.405881 1.083820 42 H 3.758644 4.831696 7.139692 4.450837 5.403247 43 H 7.626689 8.394317 2.219661 8.967367 9.645780 44 H 5.869247 4.967905 7.983616 6.454363 5.624079 45 H 9.290067 9.599470 2.749768 10.661469 10.941715 46 H 7.407695 6.687097 2.681325 8.668609 8.049141 47 H 11.295241 11.234996 4.663498 12.666221 12.615509 48 H 9.825434 8.892440 4.640289 11.060848 10.224607 21 22 23 24 25 21 C 0.000000 22 C 6.943765 0.000000 23 C 5.130331 8.900370 0.000000 24 C 7.839713 2.544290 9.852851 0.000000 25 C 2.099299 7.726500 5.714991 7.955359 0.000000 26 C 8.875200 3.033594 11.155470 1.407358 9.061714 27 C 8.005614 3.787585 9.819164 1.406743 7.765968 28 C 9.906606 4.420053 12.263452 2.432184 9.877010 29 C 9.132705 4.971543 11.056224 2.432801 8.698060 30 C 10.030121 5.233260 12.225938 2.812982 9.717209 31 C 11.251695 6.640943 13.499027 4.244402 10.786599 32 H 4.990051 4.226807 4.861759 5.705608 6.084204 33 H 3.204175 3.880229 6.150013 4.680542 3.884506 34 H 2.654904 4.680625 5.113584 6.093665 4.152867 35 H 6.456114 4.891766 5.747524 4.941345 6.583152 36 H 6.208155 5.794531 4.340710 6.430791 6.653410 37 H 7.054756 4.628985 5.956885 5.383551 7.647215 38 H 3.701928 5.725693 5.151945 5.657155 3.169145 39 H 4.719700 7.344122 3.376254 7.485182 4.333148 40 H 5.114519 8.551393 2.165326 10.020860 6.413973 41 H 5.820816 9.491724 2.147166 9.899290 5.615350 42 H 1.080709 7.015500 5.214616 8.233722 3.158157 43 H 7.691494 1.079839 9.873629 2.951798 8.542263 44 H 3.144190 8.541954 6.317306 8.514243 1.081201 45 H 9.025911 2.735240 11.396499 2.167968 9.439476 46 H 7.414749 4.055578 8.920425 2.150531 7.071394 47 H 10.751782 5.077400 13.250598 3.414141 10.781660 48 H 9.458588 5.912895 11.210258 3.415039 8.798055 26 27 28 29 30 26 C 0.000000 27 C 2.419251 0.000000 28 C 1.387548 2.794290 0.000000 29 C 2.794951 1.388573 2.431823 0.000000 30 C 2.418745 2.418204 1.406759 1.405460 0.000000 31 C 3.727214 3.727566 2.459364 2.459096 1.431420 32 H 6.831108 6.161359 8.101706 7.543629 8.420742 33 H 5.753168 5.001243 6.857098 6.237469 7.073094 34 H 7.118004 6.557133 8.337205 7.862408 8.673797 35 H 6.286985 4.730705 7.231956 5.922438 7.082228 36 H 7.731953 6.402611 8.796773 7.649125 8.767509 37 H 6.554476 5.575840 7.657483 6.834848 7.786544 38 H 6.978289 5.316431 7.832715 6.389566 7.582353 39 H 8.873348 7.093582 9.763112 8.171193 9.456929 40 H 11.189114 10.287392 12.429441 11.621065 12.635024 41 H 11.280731 9.560047 12.219484 10.643688 11.936057 42 H 9.201898 8.559854 10.313865 9.743485 10.567676 43 H 2.922728 4.331393 4.262083 5.333493 5.311481 44 H 9.617384 8.175254 10.319330 8.984098 10.033831 45 H 1.084337 3.409018 2.131636 3.879189 3.393960 46 H 3.398122 1.083112 3.877358 2.147159 3.402113 47 H 2.148084 3.878640 1.084354 3.414516 2.162434 48 H 3.879448 2.149683 3.414675 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823755 0.000000 33 H 8.391431 3.253423 0.000000 34 H 10.034985 2.624601 1.777894 0.000000 35 H 8.327150 3.063754 4.293674 4.776391 0.000000 36 H 10.051205 2.499674 4.737253 4.548964 1.775327 37 H 9.100410 2.477617 4.869485 4.902223 1.773602 38 H 8.749071 4.050799 2.623468 3.475723 3.515343 39 H 10.607588 4.338699 4.556631 4.591122 3.577918 40 H 13.995211 4.506990 6.160089 4.655286 6.451568 41 H 13.084059 5.825232 6.625256 6.122089 5.582211 42 H 11.835673 4.954637 3.585169 2.555093 6.888371 43 H 6.648643 5.159468 4.729117 5.471408 5.943869 44 H 11.004736 7.017023 4.781383 5.205467 7.182844 45 H 4.589038 6.864607 5.936820 7.126642 6.755674 46 H 4.603403 5.596531 4.538380 6.066159 3.864464 47 H 2.682274 8.978470 7.732655 9.167385 8.253966 48 H 2.681948 8.070722 6.738135 8.390373 6.131639 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018518 4.843078 0.000000 39 H 3.206383 4.744470 2.431733 0.000000 40 H 4.945124 6.147867 6.083872 4.957019 0.000000 41 H 4.553714 6.319078 4.792303 2.498938 4.304748 42 H 6.468400 7.230287 4.530655 5.379844 4.749986 43 H 6.824708 5.582026 6.726663 8.407065 9.393809 44 H 7.344640 8.397328 3.695715 4.728323 7.239857 45 H 8.044782 6.774655 7.494960 9.373519 11.223236 46 H 5.568730 4.953160 4.426438 6.084718 9.539624 47 H 9.784055 8.576045 8.855163 10.816790 13.327652 48 H 7.891486 7.240411 6.482464 8.147953 11.964888 41 42 43 44 45 41 H 0.000000 42 H 6.270226 0.000000 43 H 10.538556 7.691869 0.000000 44 H 5.900427 4.174194 9.359176 0.000000 45 H 11.714891 9.230628 2.256956 10.077188 0.000000 46 H 8.548081 8.031330 4.806119 7.457466 4.302994 47 H 13.267263 11.111931 4.707958 11.229800 2.452760 48 H 10.590132 10.157703 6.355349 8.966494 4.963667 46 47 48 46 H 0.000000 47 H 4.961712 0.000000 48 H 2.478138 4.310956 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690216 0.0620593 0.0589317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1373644261 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000002 0.000003 -0.000002 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3067. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3195 2886. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1125. Iteration 1 A^-1*A deviation from orthogonality is 4.32D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 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 0.000000886 -0.000003909 -0.000002283 2 9 0.000000454 -0.000002936 -0.000000561 3 9 -0.000000479 0.000000858 -0.000000394 4 8 -0.000000423 0.000001627 0.000000949 5 7 -0.000000319 -0.000000796 0.000003682 6 7 -0.000000286 -0.000000399 -0.000001116 7 7 -0.000001155 0.000000533 0.000004222 8 7 -0.000000367 -0.000001987 0.000005640 9 7 -0.000000923 0.000003567 0.000000288 10 6 -0.000000527 -0.000000336 -0.000000021 11 6 0.000000588 -0.000000420 -0.000002033 12 6 0.000000079 -0.000001953 0.000001140 13 6 0.000000302 0.000000345 0.000000301 14 6 0.000000089 0.000001517 -0.000002757 15 6 0.000000603 -0.000000617 -0.000002625 16 6 0.000000824 -0.000001092 -0.000000666 17 6 -0.000000326 0.000001991 0.000000280 18 6 0.000000978 -0.000001328 -0.000001650 19 6 -0.000000949 -0.000001077 -0.000001397 20 6 -0.000000343 0.000002112 0.000000225 21 6 -0.000000024 -0.000002790 0.000004575 22 6 0.000000214 -0.000002483 -0.000002081 23 6 0.000000719 0.000000501 0.000000716 24 6 -0.000000157 -0.000000251 -0.000001574 25 6 0.000000097 0.000000295 0.000005035 26 6 0.000000446 -0.000000804 -0.000001722 27 6 -0.000000194 0.000001560 -0.000000145 28 6 -0.000000121 0.000000101 -0.000001721 29 6 -0.000000178 0.000002716 -0.000000288 30 6 -0.000000203 0.000001775 -0.000000135 31 6 0.000000472 0.000002646 -0.000000757 32 1 0.000000450 -0.000001885 -0.000002239 33 1 0.000000020 -0.000001532 0.000001513 34 1 0.000000114 -0.000002982 0.000001147 35 1 0.000000020 0.000002235 -0.000002769 36 1 0.000000103 0.000001509 -0.000003374 37 1 0.000000511 0.000000631 -0.000004679 38 1 -0.000000311 0.000001720 0.000002027 39 1 -0.000000526 0.000002983 0.000000618 40 1 0.000000583 -0.000002200 -0.000000758 41 1 -0.000000380 0.000003436 0.000000658 42 1 -0.000000007 -0.000003714 0.000004094 43 1 0.000000738 -0.000003738 -0.000002297 44 1 -0.000001002 0.000001231 0.000006799 45 1 0.000000466 -0.000002446 -0.000001845 46 1 -0.000000324 0.000002425 -0.000000762 47 1 0.000000244 -0.000000721 -0.000001297 48 1 -0.000000479 0.000004079 0.000000035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006799 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000695 RMS 0.000000167 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= -2.81D-10 DEPred=-2.63D-10 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.63D-04 DXMaxT set to 3.76D-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 --- 0.00046 0.00240 0.00318 0.00396 0.00530 Eigenvalues --- 0.00731 0.00959 0.01381 0.01409 0.01463 Eigenvalues --- 0.01706 0.01740 0.01860 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02110 0.02117 0.02128 Eigenvalues --- 0.02130 0.02140 0.02162 0.02166 0.02189 Eigenvalues --- 0.02196 0.02227 0.02233 0.02244 0.02401 Eigenvalues --- 0.02442 0.02529 0.02884 0.03754 0.04137 Eigenvalues --- 0.04763 0.04880 0.05261 0.05507 0.05568 Eigenvalues --- 0.05622 0.05666 0.05860 0.05968 0.06859 Eigenvalues --- 0.07927 0.08185 0.08256 0.09414 0.12630 Eigenvalues --- 0.14526 0.15538 0.15594 0.15989 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16004 0.16010 Eigenvalues --- 0.16016 0.16089 0.16126 0.16158 0.17209 Eigenvalues --- 0.17872 0.18951 0.19725 0.20577 0.21989 Eigenvalues --- 0.22394 0.22742 0.22990 0.23666 0.23977 Eigenvalues --- 0.24080 0.24314 0.24761 0.24988 0.25016 Eigenvalues --- 0.25090 0.25505 0.25731 0.25759 0.26059 Eigenvalues --- 0.26826 0.27325 0.28507 0.28700 0.30160 Eigenvalues --- 0.30935 0.31767 0.33401 0.34215 0.34444 Eigenvalues --- 0.34540 0.34646 0.34673 0.34831 0.35109 Eigenvalues --- 0.35294 0.35436 0.35454 0.35527 0.35547 Eigenvalues --- 0.35628 0.35646 0.35719 0.35915 0.36078 Eigenvalues --- 0.36447 0.40674 0.41053 0.41200 0.41281 Eigenvalues --- 0.41958 0.42493 0.44068 0.44377 0.45170 Eigenvalues --- 0.45644 0.46160 0.46510 0.46946 0.47091 Eigenvalues --- 0.47571 0.48042 0.48429 0.49549 0.50461 Eigenvalues --- 0.51259 0.52863 0.53708 0.54662 0.60113 Eigenvalues --- 0.62903 0.63299 1.25778 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.42372186D-11. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 4.61917094D-04 Quartic linear search produced a step of -0.02657. Iteration 1 RMS(Cart)= 0.00002499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33793 0.00000 -0.00000 0.00000 0.00000 3.33793 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45682 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06591 0.00000 -0.00000 0.00000 0.00000 2.06591 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 -0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 -0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 0.00000 -0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 -0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 -0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79292 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 -0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 0.00000 -0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 -0.00000 0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 -0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 0.00000 -0.00000 0.00000 0.00000 1.87306 A24 1.89738 0.00000 0.00000 -0.00000 -0.00000 1.89738 A25 1.94228 0.00000 -0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14551 0.00000 0.00000 -0.00000 -0.00000 2.14551 A28 2.11001 0.00000 -0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92886 -0.00000 -0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 -0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 0.00000 -0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 0.00000 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A58 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A59 2.25222 -0.00000 -0.00000 0.00000 0.00000 2.25222 A60 2.06865 0.00000 -0.00000 0.00000 0.00000 2.06865 A61 2.08414 -0.00000 0.00000 -0.00000 -0.00000 2.08414 A62 2.13039 0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A64 2.08916 -0.00000 -0.00000 0.00000 0.00000 2.08916 A65 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 -0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12316 0.00000 -0.00000 0.00000 0.00000 2.12317 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 0.00000 -0.00000 0.00000 0.00000 2.11127 A70 2.10106 -0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 0.00000 -0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 0.00000 -0.00000 0.00000 0.00000 2.11165 A73 2.07520 0.00000 -0.00000 0.00000 0.00000 2.07520 A74 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A75 2.09266 0.00000 -0.00000 0.00000 0.00000 2.09266 A76 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A77 2.09285 -0.00000 -0.00000 0.00000 0.00000 2.09285 A78 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A79 2.09860 -0.00000 -0.00000 -0.00000 -0.00000 2.09860 A80 2.09236 -0.00000 -0.00000 -0.00000 -0.00000 2.09236 A81 2.08924 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A82 2.09637 0.00000 -0.00000 0.00000 0.00000 2.09637 A83 2.09757 0.00000 -0.00000 0.00000 0.00000 2.09757 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14132 -0.00000 -0.00000 -0.00001 -0.00001 3.14131 D1 0.00674 0.00000 0.00000 0.00001 0.00001 0.00675 D2 3.11219 0.00000 0.00000 0.00001 0.00001 3.11220 D3 -0.00332 -0.00000 -0.00000 -0.00001 -0.00001 -0.00333 D4 3.13703 -0.00000 -0.00000 -0.00000 -0.00000 3.13703 D5 -2.79977 0.00000 -0.00000 0.00001 0.00001 -2.79976 D6 -0.72223 0.00000 -0.00000 0.00001 0.00001 -0.72222 D7 1.40196 -0.00000 -0.00000 0.00001 0.00001 1.40197 D8 3.12297 -0.00000 0.00000 -0.00001 -0.00001 3.12296 D9 -0.00230 0.00000 -0.00000 0.00000 0.00000 -0.00229 D10 -0.98722 0.00000 0.00000 0.00000 0.00000 -0.98722 D11 1.10410 0.00000 0.00000 -0.00000 -0.00000 1.10410 D12 -3.12368 0.00000 0.00000 -0.00000 -0.00000 -3.12368 D13 2.13415 0.00000 0.00000 -0.00001 -0.00001 2.13414 D14 -2.05772 -0.00000 0.00000 -0.00001 -0.00001 -2.05773 D15 -0.00231 -0.00000 0.00000 -0.00001 -0.00001 -0.00233 D16 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D17 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13806 D18 -3.12559 0.00000 -0.00000 0.00001 0.00001 -3.12558 D19 0.02201 0.00000 -0.00000 0.00001 0.00001 0.02202 D20 -0.00817 -0.00000 -0.00000 -0.00000 -0.00000 -0.00817 D21 -3.11139 -0.00000 0.00000 -0.00001 -0.00001 -3.11139 D22 0.00564 -0.00000 0.00000 -0.00000 -0.00000 0.00563 D23 -3.13496 0.00000 0.00000 -0.00000 -0.00000 -3.13496 D24 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D25 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D26 0.00596 -0.00000 -0.00000 -0.00000 -0.00000 0.00596 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00791 0.00000 -0.00000 0.00000 0.00000 -0.00791 D29 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D30 -0.92842 -0.00000 0.00000 -0.00000 -0.00000 -0.92842 D31 1.24834 -0.00000 0.00000 -0.00000 -0.00000 1.24833 D32 -2.98790 -0.00000 0.00000 -0.00000 -0.00000 -2.98790 D33 -2.99609 0.00000 0.00000 -0.00000 -0.00000 -2.99609 D34 -0.81933 0.00000 0.00000 -0.00000 -0.00000 -0.81933 D35 1.22762 0.00000 0.00000 -0.00000 -0.00000 1.22762 D36 1.16586 0.00000 0.00000 -0.00000 -0.00000 1.16586 D37 -2.94057 0.00000 0.00000 -0.00000 -0.00000 -2.94057 D38 -0.89362 0.00000 0.00000 -0.00000 -0.00000 -0.89362 D39 1.14701 -0.00000 0.00000 -0.00000 -0.00000 1.14701 D40 -0.93946 0.00000 -0.00000 0.00000 0.00000 -0.93945 D41 -3.03965 -0.00000 -0.00000 0.00000 0.00000 -3.03965 D42 -3.08926 -0.00000 0.00000 -0.00000 -0.00000 -3.08926 D43 1.10746 0.00000 -0.00000 0.00000 0.00000 1.10747 D44 -0.99273 -0.00000 -0.00000 -0.00000 -0.00000 -0.99273 D45 -0.97860 0.00000 0.00000 0.00000 0.00000 -0.97860 D46 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3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13941 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D102 0.00554 0.00000 0.00000 -0.00000 -0.00000 0.00554 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.13655 -0.00000 0.00000 -0.00000 -0.00000 -3.13655 D105 3.13986 -0.00000 -0.00000 0.00000 0.00000 3.13986 D106 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D108 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 -0.00000 -0.00000 0.00000 0.00000 3.13729 D112 -0.00267 -0.00000 -0.00000 0.00000 0.00000 -0.00267 D113 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14074 D115 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13981 0.00000 -0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00050 -0.00000 -0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.188173D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764631 -1.778996 2.571632 2 9 0 -3.577951 -1.141507 1.742148 3 9 0 -7.049228 -1.128218 -1.422013 4 8 0 -0.882558 0.275560 -1.279007 5 7 0 -2.123203 2.064602 0.713470 6 7 0 1.551761 -1.020315 0.239912 7 7 0 -1.800079 2.771356 -0.406109 8 7 0 -3.448365 3.818621 0.736183 9 7 0 8.669008 0.995304 -1.657387 10 6 0 -1.573938 -0.217088 -0.145683 11 6 0 -0.893074 -1.575064 0.259519 12 6 0 -1.444140 0.809581 1.015605 13 6 0 -3.058588 -0.466749 -0.481631 14 6 0 -0.817756 -2.546008 -0.933327 15 6 0 0.480075 -1.401042 0.869809 16 6 0 -3.987632 -0.912004 0.464228 17 6 0 -3.547643 -0.258128 -1.777350 18 6 0 2.666307 -0.991919 1.061880 19 6 0 -5.327001 -1.141910 0.182998 20 6 0 -4.884463 -0.474679 -2.111945 21 6 0 -3.106077 2.705569 1.374878 22 6 0 2.426610 -1.372730 2.361095 23 6 0 -5.751810 -0.913170 -1.120112 24 6 0 3.961470 -0.571615 0.496737 25 6 0 -2.626045 3.808175 -0.345847 26 6 0 5.140300 -0.573806 1.265510 27 6 0 4.034144 -0.154631 -0.844817 28 6 0 6.350458 -0.172495 0.718008 29 6 0 5.239543 0.248654 -1.403844 30 6 0 6.409248 0.243036 -0.624693 31 6 0 7.655299 0.657714 -1.194219 32 1 0 -1.532368 -2.017111 1.027994 33 1 0 -0.385832 1.023946 1.176953 34 1 0 -1.875784 0.421038 1.936857 35 1 0 -0.169081 -2.144352 -1.712780 36 1 0 -1.810891 -2.717484 -1.355336 37 1 0 -0.414397 -3.507644 -0.605117 38 1 0 -1.073530 1.232801 -1.346138 39 1 0 -2.850973 0.076197 -2.536229 40 1 0 -6.007235 -1.485275 0.952589 41 1 0 -5.250238 -0.309663 -3.118744 42 1 0 -3.527990 2.336184 2.298715 43 1 0 3.116163 -1.435564 3.189720 44 1 0 -2.627369 4.577355 -1.105686 45 1 0 5.118968 -0.894004 2.301273 46 1 0 3.130156 -0.150550 -1.441408 47 1 0 7.251177 -0.179722 1.321727 48 1 0 5.281521 0.568565 -2.439238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466817 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664961 4.289592 6.326046 0.000000 5 N 5.154183 3.667916 6.246608 2.951244 0.000000 6 N 2.575285 5.346527 8.760745 3.148384 4.821445 7 N 6.012519 4.804824 6.617575 2.798713 1.362852 8 N 7.242342 5.062769 6.488084 4.816393 2.198443 9 N 9.384057 12.888398 15.862777 9.586116 11.101180 10 C 3.910532 2.904225 5.695435 1.416027 2.499189 11 C 2.852270 3.097535 6.397300 2.406654 3.868651 12 C 3.741740 2.981235 6.412025 2.421942 1.458592 13 C 5.065709 2.381224 4.152959 2.433503 2.951432 14 C 3.921351 4.092611 6.409382 2.843403 5.066938 15 C 1.766359 4.158835 7.875106 3.047159 4.337303 16 C 5.270373 1.361466 3.602502 3.753753 3.521136 17 C 6.310499 3.628793 3.625523 2.763304 3.691651 18 C 2.552492 6.282985 10.028954 4.436294 5.692374 19 C 6.574149 2.343102 2.354211 4.888737 4.563709 20 C 7.453147 4.123793 2.364176 4.155946 4.696326 21 C 6.043668 3.893270 6.170005 4.229904 1.346974 22 C 1.723820 6.040804 10.206037 5.188237 5.935548 23 C 7.539405 3.601435 1.349327 5.014772 5.039438 24 C 3.997842 7.662813 11.190482 5.228344 6.634747 25 C 7.157153 5.455749 6.714958 4.048445 2.101201 26 C 4.722809 8.749707 12.494589 6.593240 7.747544 27 C 5.000041 8.100019 11.141012 4.954548 6.728014 28 C 6.100675 10.028018 13.603113 7.517004 8.763992 29 C 6.319859 9.464566 12.365678 6.123433 7.873418 30 C 6.794616 10.356787 13.551628 7.321176 8.826749 31 C 8.221953 11.749271 14.814337 8.546826 10.061696 32 H 2.777719 2.336901 6.101509 3.316753 4.136230 33 H 3.335443 3.898494 7.469088 2.615064 2.077556 34 H 3.494979 2.318800 6.359774 3.368894 2.063782 35 H 4.400170 4.956069 6.960854 2.559918 5.236466 36 H 4.789066 3.898796 5.474521 3.134635 5.219755 37 H 3.803954 4.595250 7.095771 3.871167 5.975668 38 H 5.272446 4.631088 6.425663 0.978411 2.456764 39 H 6.527219 4.507307 4.507487 2.344144 3.878653 40 H 6.968912 2.577402 2.617627 5.860279 5.267305 41 H 8.409398 5.207377 2.604860 4.775327 5.486469 42 H 5.952796 3.522301 6.184256 4.903528 2.135459 43 H 2.455541 6.855151 11.166813 6.235964 6.770077 44 H 8.088975 6.459036 7.225404 4.645411 3.142838 45 H 4.451579 8.718387 12.727242 7.085520 7.982701 46 H 4.934778 7.491042 10.226244 4.038541 6.094931 47 H 6.796707 10.879880 14.592098 8.551535 9.658466 48 H 7.142980 9.944776 12.488442 6.279160 8.185819 6 7 8 9 10 6 N 0.000000 7 N 5.101857 0.000000 8 N 6.975876 2.262398 0.000000 9 N 7.636600 10.692140 12.670084 0.000000 10 C 3.250208 3.008281 4.536310 10.424638 0.000000 11 C 2.507061 4.489664 5.987367 10.085373 1.572216 12 C 3.595225 2.448780 3.626199 10.462081 1.555470 13 C 4.699189 3.474892 4.472068 11.876722 1.542523 14 C 3.052678 5.432980 7.086316 10.152037 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544991 4.371500 4.769023 12.974190 2.584728 17 C 5.536624 3.756601 4.790364 12.281370 2.561159 18 C 1.385153 6.022112 7.786950 6.883014 4.476410 19 C 6.880073 5.300931 5.333119 14.277359 3.879280 20 C 6.874150 4.791664 5.348517 13.640530 3.859031 21 C 6.071723 2.209496 1.328148 12.278936 3.633383 22 C 2.321416 6.534200 8.006610 7.792516 4.860435 23 C 7.429892 5.449927 5.580460 14.556474 4.346109 24 C 2.464546 6.722056 8.616100 5.408918 5.583828 25 C 6.411824 1.326968 1.359084 11.713693 4.165301 26 C 3.758834 7.883736 9.661200 4.843265 6.870204 27 C 2.843988 6.541561 8.618250 4.844026 5.651838 28 C 4.896413 8.738487 10.580467 3.518797 7.971449 29 C 4.232251 7.544254 9.633490 3.518949 6.944307 30 C 5.093012 8.592626 10.573993 2.595936 8.010768 31 C 6.490431 9.720740 11.705091 1.164516 9.329712 32 H 3.335645 5.005770 6.149144 10.970597 2.149263 33 H 2.968386 2.749476 4.169364 9.488121 2.168207 34 H 4.087198 3.319520 3.931691 11.155314 2.198929 35 H 2.835095 5.341510 7.232439 9.379357 2.853728 36 H 4.090554 5.570324 7.055242 11.122244 2.787721 37 H 3.281259 6.433160 8.042276 10.192746 3.519002 38 H 3.805817 1.943882 4.081956 9.750402 1.947737 39 H 5.319151 3.592446 5.007124 11.589956 2.726087 40 H 7.606742 6.137192 5.892873 15.111498 4.740108 41 H 7.619238 5.362337 5.928738 14.056455 4.728937 42 H 6.427179 3.239001 2.155334 12.892458 4.038886 43 H 3.364692 7.402540 8.758957 7.761292 5.882741 44 H 7.114047 2.106050 2.154575 11.863541 5.001800 45 H 4.121908 8.284805 9.902401 5.642984 7.158267 46 H 2.464682 5.823795 7.985810 5.660258 4.879736 47 H 5.861762 9.675718 11.437212 3.502292 8.946359 48 H 4.859371 7.689926 9.841599 3.502637 7.271517 11 12 13 14 15 11 C 0.000000 12 C 2.561615 0.000000 13 C 2.543052 2.545030 0.000000 14 C 1.539898 3.930734 3.090093 0.000000 15 C 1.512706 2.934402 3.901465 2.499323 0.000000 16 C 3.171410 3.120453 1.398579 3.830306 4.512656 17 C 3.595816 3.655862 1.400566 3.660472 4.953405 18 C 3.695002 4.488131 5.952533 4.305199 2.232461 19 C 4.455691 4.424722 2.458307 4.852933 5.853289 20 C 4.771360 4.823559 2.447817 4.713560 6.207035 21 C 4.946233 2.546739 3.675933 6.176025 5.475385 22 C 3.934192 4.642793 6.244140 4.770295 2.452291 23 C 5.093996 5.107366 2.803640 5.200571 6.560046 24 C 4.962841 5.603352 7.088682 5.365102 3.598228 25 C 5.687610 3.498859 4.298896 6.632547 6.185608 26 C 6.198076 6.732835 8.383659 6.650030 4.749589 27 C 5.245443 5.865362 7.108879 5.409940 4.138223 28 C 7.392305 7.861857 9.489777 7.729409 5.999480 29 C 6.610728 7.130217 8.379812 6.687480 5.526620 30 C 7.577019 8.042838 9.495482 7.752651 6.331794 31 C 8.953957 9.365158 10.796276 9.062261 7.744839 32 H 1.093004 2.828096 2.648006 2.153412 2.110567 33 H 2.802469 1.091787 3.480904 4.169462 2.593203 34 H 2.786325 1.089030 2.834832 4.261542 3.163644 35 H 2.176745 4.218481 3.560805 1.090713 2.764721 36 H 2.180657 4.265684 2.717704 1.092617 3.454391 37 H 2.170620 4.724991 4.031629 1.093235 2.722730 38 H 3.239569 2.427818 2.752508 3.809887 3.776407 39 H 3.791601 3.890059 2.135245 3.685001 4.987907 40 H 5.161690 5.108050 3.433497 5.622502 6.488385 41 H 5.656746 5.729916 3.432546 5.424406 7.066552 42 H 5.137992 2.884323 3.975814 6.451920 5.663322 43 H 4.967849 5.528455 7.248791 5.805887 3.511714 44 H 6.536346 4.482859 5.100821 7.351646 7.021397 45 H 6.385707 6.901415 8.648671 6.959630 4.881137 46 H 4.594428 5.280430 6.270702 4.645683 3.732075 47 H 8.330912 8.756767 10.470231 8.705875 6.895192 48 H 7.071355 7.564955 8.629108 7.012097 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681204 6.871161 0.000000 19 C 1.387752 2.791084 8.042880 0.000000 20 C 2.762648 1.394968 8.206999 2.430596 0.000000 21 C 3.833178 4.349140 6.862201 4.599585 5.043270 22 C 6.704691 7.352603 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696665 1.389561 1.388631 24 C 7.956453 7.852167 1.474276 9.311250 9.223078 25 C 4.978978 4.408329 7.282279 5.663761 5.153872 26 C 9.169274 9.210810 2.517325 10.538452 10.578890 27 C 8.163094 7.639622 2.491490 9.469010 9.013856 28 C 10.367612 10.208161 3.789811 11.729836 11.589798 29 C 9.485651 8.809709 3.773640 10.775137 10.174484 30 C 10.517365 10.035908 4.287102 11.845251 11.413805 31 C 11.864751 11.255431 5.718506 13.178600 12.624190 32 H 2.750894 3.876250 4.322157 3.984876 4.845086 33 H 4.150764 4.513166 3.659578 5.485802 5.770650 34 H 2.899231 4.129372 4.836593 4.174892 5.123208 35 H 4.565017 3.869973 4.131134 5.585965 5.018164 36 H 3.362852 3.040203 5.372691 4.148727 3.879365 37 H 4.544101 4.663766 4.312597 5.509219 5.608110 38 H 4.045937 2.920625 4.973361 5.105833 4.245605 39 H 3.357272 1.083061 6.672904 3.874106 2.149085 40 H 2.155443 3.874022 8.688250 1.083000 3.416620 41 H 3.846385 2.168138 8.978573 3.405881 1.083820 42 H 3.758636 4.831682 7.139702 4.450825 5.403231 43 H 7.626685 8.394311 2.219662 8.967365 9.645775 44 H 5.869242 4.967890 7.983618 6.454356 5.624062 45 H 9.290060 9.599461 2.749768 10.661464 10.941707 46 H 7.407710 6.687109 2.681325 8.668621 8.049149 47 H 11.295237 11.234987 4.663498 12.666218 12.615501 48 H 9.825446 8.892449 4.640288 11.060858 10.224613 21 22 23 24 25 21 C 0.000000 22 C 6.943758 0.000000 23 C 5.130317 8.900368 0.000000 24 C 7.839725 2.544290 9.852851 0.000000 25 C 2.099300 7.726489 5.714980 7.955367 0.000000 26 C 8.875190 3.033595 11.155466 1.407359 9.061696 27 C 8.005657 3.787585 9.819168 1.406743 7.766010 28 C 9.906603 4.420054 12.263449 2.432184 9.876999 29 C 9.132748 4.971543 11.056228 2.432801 8.698104 30 C 10.030142 5.233262 12.225938 2.812983 9.717226 31 C 11.251719 6.640945 13.499028 4.244403 10.786620 32 H 4.990050 4.226807 4.861763 5.705607 6.084203 33 H 3.204178 3.880217 6.150011 4.680550 3.884507 34 H 2.654905 4.680618 5.113584 6.093673 4.152869 35 H 6.456106 4.891776 5.747515 4.941348 6.583142 36 H 6.208146 5.794535 4.340705 6.430792 6.653402 37 H 7.054752 4.628995 5.956886 5.383546 7.647209 38 H 3.701921 5.725675 5.151950 5.657149 3.169138 39 H 4.719686 7.344117 3.376254 7.485181 4.333131 40 H 5.114511 8.551392 2.165326 10.020861 6.413969 41 H 5.820798 9.491720 2.147166 9.899287 5.615331 42 H 1.080709 7.015497 5.214601 8.233738 3.158159 43 H 7.691482 1.079839 9.873626 2.951798 8.542246 44 H 3.144191 8.541942 6.317294 8.514250 1.081201 45 H 9.025879 2.735241 11.396493 2.167968 9.439436 46 H 7.414815 4.055579 8.920433 2.150531 7.071464 47 H 10.751764 5.077401 13.250592 3.414141 10.781634 48 H 9.458650 5.912895 11.210264 3.415039 8.798122 26 27 28 29 30 26 C 0.000000 27 C 2.419251 0.000000 28 C 1.387548 2.794290 0.000000 29 C 2.794950 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831109 6.161356 8.101706 7.543627 8.420742 33 H 5.753156 5.001279 6.857092 6.237502 7.073108 34 H 7.117996 6.557161 8.337202 7.862435 8.673810 35 H 6.286999 4.730692 7.231967 5.922426 7.082228 36 H 7.731963 6.402599 8.796780 7.649114 8.767508 37 H 6.554488 5.575811 7.657489 6.834821 7.786534 38 H 6.978268 5.316448 7.832698 6.389582 7.582353 39 H 8.873341 7.093588 9.763106 8.171198 9.456928 40 H 11.189113 10.287399 12.429441 11.621071 12.635027 41 H 11.280725 9.560048 12.219477 10.643688 11.936053 42 H 9.201892 8.559896 10.313866 9.743529 10.567699 43 H 2.922729 4.331394 4.262085 5.333495 5.311483 44 H 9.617365 8.175298 10.319317 8.984144 10.033849 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414516 2.162434 48 H 3.879448 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823755 0.000000 33 H 8.391447 3.253423 0.000000 34 H 10.034999 2.624603 1.777895 0.000000 35 H 8.327149 3.063754 4.293676 4.776391 0.000000 36 H 10.051203 2.499672 4.737254 4.548963 1.775327 37 H 9.100399 2.477619 4.869486 4.902226 1.773602 38 H 8.749072 4.050799 2.623459 3.475720 3.515341 39 H 10.607588 4.338704 4.556629 4.591123 3.577912 40 H 13.995215 4.506991 6.160089 4.655287 6.451559 41 H 13.084056 5.825236 6.625252 6.122088 5.582201 42 H 11.835700 4.954636 3.585174 2.555095 6.888365 43 H 6.648646 5.159467 4.729101 5.471396 5.943881 44 H 11.004758 7.017022 4.781384 5.205469 7.182833 45 H 4.589039 6.864610 5.936788 7.126619 6.755698 46 H 4.603403 5.596528 4.538439 6.066203 3.864434 47 H 2.682275 8.978471 7.732638 9.167373 8.253983 48 H 2.681948 8.070719 6.738182 8.390410 6.131616 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206390 4.744472 2.431739 0.000000 40 H 4.945115 6.147866 6.083875 4.957019 0.000000 41 H 4.553714 6.319079 4.792308 2.498937 4.304749 42 H 6.468391 7.230285 4.530649 5.379831 4.749975 43 H 6.824714 5.582039 6.726642 8.407059 9.393807 44 H 7.344633 8.397321 3.695709 4.728305 7.239853 45 H 8.044800 6.774684 7.494928 9.373509 11.223232 46 H 5.568707 4.953112 4.426478 6.084731 9.539634 47 H 9.784068 8.576061 8.855138 10.816781 13.327649 48 H 7.891468 7.240370 6.482495 8.147962 11.964897 41 42 43 44 45 41 H 0.000000 42 H 6.270209 0.000000 43 H 10.538550 7.691861 0.000000 44 H 5.900406 4.174196 9.359159 0.000000 45 H 11.714882 9.230601 2.256956 10.077146 0.000000 46 H 8.548086 8.031393 4.806122 7.457539 4.302994 47 H 13.267254 11.111918 4.707959 11.229772 2.452759 48 H 10.590135 10.157763 6.355350 8.966565 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690222 0.0620592 0.0589317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1377024685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 387. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3219 638. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 387. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000719 -0.000003263 -0.000002299 2 9 0.000000379 -0.000002882 -0.000000862 3 9 -0.000000275 0.000000853 -0.000000311 4 8 -0.000000216 0.000001474 0.000000715 5 7 -0.000000501 -0.000000865 0.000003322 6 7 -0.000000025 -0.000000450 -0.000001276 7 7 -0.000000334 0.000000487 0.000004159 8 7 -0.000000225 -0.000001548 0.000006160 9 7 -0.000000606 0.000003416 0.000000061 10 6 -0.000000172 -0.000000081 0.000000032 11 6 0.000000342 -0.000000670 -0.000001972 12 6 0.000000217 -0.000001717 0.000001367 13 6 -0.000000090 0.000000140 0.000000139 14 6 0.000000132 0.000001208 -0.000003158 15 6 0.000000326 -0.000000859 -0.000002193 16 6 0.000000541 -0.000001198 -0.000000497 17 6 -0.000000217 0.000001912 0.000000408 18 6 0.000000564 -0.000000721 -0.000001408 19 6 -0.000000100 -0.000001054 -0.000000743 20 6 -0.000000275 0.000002136 0.000000202 21 6 -0.000000301 -0.000002503 0.000004285 22 6 0.000000572 -0.000003065 -0.000002246 23 6 0.000000127 0.000000565 0.000000203 24 6 0.000000081 -0.000000154 -0.000001378 25 6 -0.000000659 -0.000000315 0.000005533 26 6 0.000000284 -0.000000917 -0.000001629 27 6 -0.000000167 0.000001699 -0.000000664 28 6 -0.000000025 -0.000000074 -0.000001252 29 6 -0.000000259 0.000002633 -0.000000301 30 6 -0.000000164 0.000001746 -0.000000638 31 6 -0.000000032 0.000002962 -0.000000345 32 1 0.000000531 -0.000001754 -0.000002319 33 1 0.000000040 -0.000001626 0.000001631 34 1 0.000000156 -0.000002896 0.000000972 35 1 0.000000009 0.000002264 -0.000002724 36 1 0.000000189 0.000001521 -0.000003295 37 1 0.000000434 0.000000690 -0.000004617 38 1 -0.000000452 0.000001731 0.000001925 39 1 -0.000000434 0.000003013 0.000000716 40 1 0.000000446 -0.000002216 -0.000000828 41 1 -0.000000500 0.000003437 0.000000573 42 1 -0.000000016 -0.000003635 0.000003911 43 1 0.000000799 -0.000003902 -0.000002384 44 1 -0.000000909 0.000001097 0.000006825 45 1 0.000000498 -0.000002415 -0.000001871 46 1 -0.000000211 0.000002426 -0.000000621 47 1 0.000000274 -0.000000723 -0.000001296 48 1 -0.000000494 0.000004094 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006825 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000070 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 23 DE= -2.77D-11 DEPred=-2.19D-11 R= 1.27D+00 Trust test= 1.27D+00 RLast= 7.66D-05 DXMaxT set to 3.76D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00045 0.00240 0.00325 0.00373 0.00528 Eigenvalues --- 0.00730 0.00960 0.01383 0.01420 0.01469 Eigenvalues --- 0.01711 0.01740 0.01872 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02110 0.02117 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02234 0.02244 0.02401 Eigenvalues --- 0.02443 0.02550 0.02894 0.03753 0.03954 Eigenvalues --- 0.04784 0.04908 0.05252 0.05507 0.05594 Eigenvalues --- 0.05622 0.05690 0.05850 0.06024 0.06968 Eigenvalues --- 0.07904 0.08197 0.08245 0.09415 0.12653 Eigenvalues --- 0.14524 0.15537 0.15681 0.15976 0.16000 Eigenvalues --- 0.16001 0.16001 0.16003 0.16005 0.16009 Eigenvalues --- 0.16015 0.16091 0.16125 0.16156 0.17172 Eigenvalues --- 0.17864 0.18973 0.19736 0.20690 0.21996 Eigenvalues --- 0.22393 0.22732 0.23039 0.23778 0.23973 Eigenvalues --- 0.24083 0.24305 0.24768 0.24988 0.25016 Eigenvalues --- 0.25099 0.25527 0.25739 0.25825 0.26271 Eigenvalues --- 0.26843 0.27344 0.28538 0.28808 0.30248 Eigenvalues --- 0.30952 0.31792 0.33248 0.34249 0.34443 Eigenvalues --- 0.34541 0.34646 0.34676 0.34839 0.35098 Eigenvalues --- 0.35281 0.35435 0.35456 0.35534 0.35564 Eigenvalues --- 0.35626 0.35647 0.35714 0.35920 0.36091 Eigenvalues --- 0.36331 0.40671 0.41029 0.41186 0.41248 Eigenvalues --- 0.41963 0.42490 0.44105 0.44278 0.45102 Eigenvalues --- 0.45642 0.46158 0.46513 0.46905 0.47088 Eigenvalues --- 0.47478 0.48043 0.48423 0.49338 0.50551 Eigenvalues --- 0.51240 0.52953 0.53695 0.54665 0.59919 Eigenvalues --- 0.63031 0.63442 1.25803 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.06193339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.50997552D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000857 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33793 0.00000 0.00000 0.00000 0.00000 3.33793 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06591 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89738 0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A28 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A29 2.02766 0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 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2.10392 A59 2.25222 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A61 2.08414 -0.00000 0.00000 -0.00000 -0.00000 2.08414 A62 2.13039 -0.00000 0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A64 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A65 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10106 -0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 -0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A73 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A74 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A75 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A77 2.09285 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.422029D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778978 2.571635 2 9 0 -3.577949 -1.141510 1.742147 3 9 0 -7.049228 -1.128228 -1.422011 4 8 0 -0.882561 0.275566 -1.279009 5 7 0 -2.123212 2.064605 0.713470 6 7 0 1.551764 -1.020310 0.239913 7 7 0 -1.800089 2.771361 -0.406107 8 7 0 -3.448378 3.818620 0.736186 9 7 0 8.669018 0.995281 -1.657391 10 6 0 -1.573939 -0.217084 -0.145684 11 6 0 -0.893072 -1.575058 0.259517 12 6 0 -1.444145 0.809586 1.015604 13 6 0 -3.058589 -0.466749 -0.481631 14 6 0 -0.817749 -2.546001 -0.933330 15 6 0 0.480077 -1.401032 0.869809 16 6 0 -3.987631 -0.912007 0.464227 17 6 0 -3.547646 -0.258128 -1.777350 18 6 0 2.666309 -0.991912 1.061881 19 6 0 -5.327000 -1.141917 0.182998 20 6 0 -4.884466 -0.474683 -2.111944 21 6 0 -3.106088 2.705567 1.374879 22 6 0 2.426611 -1.372720 2.361097 23 6 0 -5.751810 -0.913177 -1.120111 24 6 0 3.961474 -0.571614 0.496738 25 6 0 -2.626058 3.808177 -0.345844 26 6 0 5.140305 -0.573813 1.265510 27 6 0 4.034148 -0.154628 -0.844816 28 6 0 6.350464 -0.172508 0.718007 29 6 0 5.239549 0.248651 -1.403843 30 6 0 6.409255 0.243025 -0.624694 31 6 0 7.655308 0.657698 -1.194221 32 1 0 -1.532364 -2.017109 1.027992 33 1 0 -0.385838 1.023953 1.176953 34 1 0 -1.875790 0.421041 1.936855 35 1 0 -0.169075 -2.144342 -1.712782 36 1 0 -1.810883 -2.717479 -1.355340 37 1 0 -0.414388 -3.507636 -0.605120 38 1 0 -1.073537 1.232807 -1.346141 39 1 0 -2.850977 0.076201 -2.536230 40 1 0 -6.007232 -1.485285 0.952590 41 1 0 -5.250242 -0.309666 -3.118743 42 1 0 -3.528000 2.336180 2.298716 43 1 0 3.116163 -1.435553 3.189723 44 1 0 -2.627385 4.577358 -1.105681 45 1 0 5.118972 -0.894014 2.301272 46 1 0 3.130160 -0.150541 -1.441405 47 1 0 7.251184 -0.179741 1.321725 48 1 0 5.281527 0.568564 -2.439236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799378 4.697004 0.000000 4 O 4.664959 4.289592 6.326047 0.000000 5 N 5.154177 3.667916 6.246607 2.951245 0.000000 6 N 2.575284 5.346527 8.760748 3.148389 4.821453 7 N 6.012514 4.804825 6.617577 2.798715 1.362852 8 N 7.242335 5.062770 6.488085 4.816395 2.198443 9 N 9.384057 12.888403 15.862785 9.586127 11.101201 10 C 3.910530 2.904225 5.695435 1.416027 2.499190 11 C 2.852271 3.097534 6.397300 2.406653 3.868652 12 C 3.741735 2.981234 6.412024 2.421942 1.458592 13 C 5.065706 2.381223 4.152959 2.433504 2.951432 14 C 3.921355 4.092611 6.409385 2.843402 5.066939 15 C 1.766359 4.158833 7.875106 3.047160 4.337303 16 C 5.270369 1.361466 3.602502 3.753753 3.521136 17 C 6.310497 3.628793 3.625523 2.763304 3.691650 18 C 2.552492 6.282985 10.028957 4.436299 5.692381 19 C 6.574145 2.343101 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696325 21 C 6.043660 3.893269 6.170003 4.229905 1.346974 22 C 1.723820 6.040802 10.206038 5.188240 5.935551 23 C 7.539402 3.601434 1.349327 5.014773 5.039438 24 C 3.997842 7.662814 11.190486 5.228352 6.634759 25 C 7.157147 5.455750 6.714959 4.048447 2.101200 26 C 4.722809 8.749709 12.494593 6.593249 7.747560 27 C 5.000040 8.100020 11.141018 4.954555 6.728026 28 C 6.100675 10.028021 13.603118 7.517013 8.764010 29 C 6.319859 9.464569 12.365685 6.123442 7.873433 30 C 6.794616 10.356790 13.551635 7.321186 8.826767 31 C 8.221953 11.749275 14.814345 8.546837 10.061716 32 H 2.777719 2.336901 6.101509 3.316753 4.136232 33 H 3.335437 3.898493 7.469087 2.615065 2.077556 34 H 3.494974 2.318798 6.359771 3.368894 2.063781 35 H 4.400173 4.956069 6.960858 2.559917 5.236467 36 H 4.789069 3.898798 5.474525 3.134634 5.219756 37 H 3.803960 4.595251 7.095773 3.871166 5.975670 38 H 5.272445 4.631088 6.425662 0.978411 2.456766 39 H 6.527219 4.507306 4.507488 2.344144 3.878652 40 H 6.968907 2.577401 2.617628 5.860279 5.267305 41 H 8.409397 5.207377 2.604860 4.775327 5.486468 42 H 5.952788 3.522300 6.184253 4.903528 2.135459 43 H 2.455541 6.855149 11.166813 6.235967 6.770080 44 H 8.088970 6.459037 7.225406 4.645414 3.142838 45 H 4.451579 8.718389 12.727245 7.085529 7.982717 46 H 4.934778 7.491044 10.226250 4.038548 6.094938 47 H 6.796707 10.879883 14.592104 8.551545 9.658486 48 H 7.142979 9.944779 12.488450 6.279169 8.185833 6 7 8 9 10 6 N 0.000000 7 N 5.101866 0.000000 8 N 6.975884 2.262398 0.000000 9 N 7.636600 10.692164 12.670113 0.000000 10 C 3.250212 3.008283 4.536311 10.424647 0.000000 11 C 2.507061 4.489666 5.987367 10.085373 1.572216 12 C 3.595231 2.448780 3.626198 10.462096 1.555470 13 C 4.699193 3.474894 4.472069 11.876730 1.542523 14 C 3.052675 5.432982 7.086317 10.152029 2.572171 15 C 1.300090 4.923006 6.534170 8.898754 2.579136 16 C 5.544993 4.371502 4.769024 12.974197 2.584728 17 C 5.536628 3.756603 4.790364 12.281380 2.561159 18 C 1.385153 6.022120 7.786957 6.883014 4.476414 19 C 6.880074 5.300934 5.333120 14.277365 3.879280 20 C 6.874154 4.791666 5.348518 13.640540 3.859031 21 C 6.071729 2.209496 1.328148 12.278960 3.633384 22 C 2.321416 6.534204 8.006612 7.792517 4.860437 23 C 7.429895 5.449929 5.580461 14.556482 4.346109 24 C 2.464546 6.722070 8.616113 5.408919 5.583834 25 C 6.411833 1.326968 1.359084 11.713722 4.165302 26 C 3.758834 7.883753 9.661218 4.843265 6.870211 27 C 2.843989 6.541575 8.618264 4.844026 5.651843 28 C 4.896413 8.738507 10.580489 3.518798 7.971456 29 C 4.232251 7.544272 9.633508 3.518949 6.944314 30 C 5.093012 8.592647 10.574015 2.595936 8.010776 31 C 6.490431 9.720762 11.705116 1.164516 9.329720 32 H 3.335645 5.005773 6.149145 10.970596 2.149264 33 H 2.968394 2.749476 4.169363 9.488137 2.168208 34 H 4.087204 3.319520 3.931690 11.155327 2.198928 35 H 2.835093 5.341511 7.232440 9.379349 2.853728 36 H 4.090552 5.570326 7.055244 11.122237 2.787721 37 H 3.281253 6.433162 8.042277 10.192732 3.519002 38 H 3.805825 1.943885 4.081958 9.750419 1.947737 39 H 5.319157 3.592447 5.007124 11.589968 2.726087 40 H 7.606742 6.137194 5.892874 15.111502 4.740108 41 H 7.619243 5.362339 5.928738 14.056466 4.728937 42 H 6.427185 3.239001 2.155334 12.892480 4.038886 43 H 3.364692 7.402544 8.758960 7.761293 5.882743 44 H 7.114056 2.106050 2.154574 11.863573 5.001801 45 H 4.121907 8.284822 9.902419 5.642984 7.158274 46 H 2.464682 5.823805 7.985819 5.660257 4.879741 47 H 5.861762 9.675740 11.437236 3.502293 8.946367 48 H 4.859371 7.689943 9.841617 3.502637 7.271523 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090094 0.000000 15 C 1.512706 2.934402 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830307 4.512655 17 C 3.595816 3.655861 1.400566 3.660474 4.953406 18 C 3.695003 4.488136 5.952536 4.305198 2.232462 19 C 4.455691 4.424721 2.458307 4.852935 5.853288 20 C 4.771360 4.823558 2.447817 4.713563 6.207036 21 C 4.946234 2.546739 3.675932 6.176025 5.475384 22 C 3.934193 4.642796 6.244141 4.770294 2.452292 23 C 5.093996 5.107365 2.803640 5.200573 6.560046 24 C 4.962841 5.603361 7.088687 5.365097 3.598228 25 C 5.687612 3.498858 4.298897 6.632548 6.185608 26 C 6.198076 6.732847 8.383664 6.650025 4.749589 27 C 5.245443 5.865370 7.108885 5.409936 4.138223 28 C 7.392305 7.861870 9.489783 7.729403 5.999481 29 C 6.610728 7.130227 8.379819 6.687475 5.526620 30 C 7.577020 8.042851 9.495489 7.752645 6.331794 31 C 8.953957 9.365172 10.796284 9.062254 7.744839 32 H 1.093004 2.828098 2.648006 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169462 2.593203 34 H 2.786326 1.089030 2.834830 4.261543 3.163644 35 H 2.176745 4.218481 3.560806 1.090713 2.764721 36 H 2.180658 4.265684 2.717705 1.092617 3.454392 37 H 2.170620 4.724992 4.031630 1.093235 2.722730 38 H 3.239569 2.427819 2.752508 3.809886 3.776408 39 H 3.791602 3.890058 2.135245 3.685003 4.987909 40 H 5.161689 5.108049 3.433497 5.622503 6.488383 41 H 5.656747 5.729915 3.432546 5.424409 7.066553 42 H 5.137992 2.884323 3.975813 6.451920 5.663321 43 H 4.967850 5.528458 7.248792 5.805887 3.511715 44 H 6.536347 4.482859 5.100823 7.351648 7.021398 45 H 6.385707 6.901427 8.648676 6.959624 4.881137 46 H 4.594429 5.280436 6.270707 4.645681 3.732075 47 H 8.330912 8.756781 10.470238 8.705868 6.895192 48 H 7.071355 7.564964 8.629115 7.012093 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681205 6.871165 0.000000 19 C 1.387753 2.791084 8.042881 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833178 4.349139 6.862208 4.599583 5.043268 22 C 6.704690 7.352605 1.374930 8.057038 8.617796 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956456 7.852173 1.474276 9.311252 9.223083 25 C 4.978979 4.408329 7.282287 5.663761 5.153873 26 C 9.169277 9.210817 2.517325 10.538455 10.578896 27 C 8.163097 7.639629 2.491490 9.469014 9.013863 28 C 10.367617 10.208169 3.789811 11.729840 11.589805 29 C 9.485656 8.809717 3.773640 10.775142 10.174492 30 C 10.517370 10.035917 4.287102 11.845256 11.413813 31 C 11.864757 11.255441 5.718506 13.178606 12.624200 32 H 2.750893 3.876250 4.322157 3.984875 4.845086 33 H 4.150763 4.513166 3.659585 5.485802 5.770650 34 H 2.899228 4.129370 4.836598 4.174890 5.123205 35 H 4.565018 3.869976 4.131132 5.585967 5.018167 36 H 3.362854 3.040205 5.372690 4.148729 3.879368 37 H 4.544101 4.663768 4.312593 5.509220 5.608112 38 H 4.045936 2.920624 4.973369 5.105832 4.245604 39 H 3.357272 1.083061 6.672909 3.874106 2.149085 40 H 2.155442 3.874022 8.688249 1.083000 3.416620 41 H 3.846384 2.168138 8.978578 3.405881 1.083820 42 H 3.758634 4.831680 7.139708 4.450823 5.403228 43 H 7.626684 8.394313 2.219661 8.967364 9.645777 44 H 5.869243 4.967892 7.983627 6.454358 5.624064 45 H 9.290063 9.599467 2.749768 10.661466 10.941712 46 H 7.407713 6.687116 2.681325 8.668625 8.049156 47 H 11.295241 11.234996 4.663498 12.666222 12.615509 48 H 9.825451 8.892458 4.640288 11.060864 10.224622 21 22 23 24 25 21 C 0.000000 22 C 6.943760 0.000000 23 C 5.130315 8.900368 0.000000 24 C 7.839737 2.544290 9.852855 0.000000 25 C 2.099300 7.726492 5.714981 7.955381 0.000000 26 C 8.875207 3.033595 11.155471 1.407359 9.061716 27 C 8.005669 3.787585 9.819173 1.406742 7.766025 28 C 9.906623 4.420054 12.263454 2.432184 9.877023 29 C 9.132764 4.971543 11.056234 2.432801 8.698124 30 C 10.030162 5.233262 12.225945 2.812983 9.717250 31 C 11.251741 6.640945 13.499035 4.244403 10.786647 32 H 4.990051 4.226806 4.861762 5.705606 6.084204 33 H 3.204178 3.880220 6.150011 4.680561 3.884507 34 H 2.654903 4.680621 5.113582 6.093681 4.152867 35 H 6.456106 4.891776 5.747517 4.941344 6.583143 36 H 6.208147 5.794535 4.340708 6.430788 6.653404 37 H 7.054753 4.628994 5.956887 5.383538 7.647210 38 H 3.701923 5.725680 5.151949 5.657161 3.169140 39 H 4.719684 7.344121 3.376254 7.485188 4.333131 40 H 5.114509 8.551389 2.165326 10.020862 6.413969 41 H 5.820796 9.491722 2.147167 9.899294 5.615331 42 H 1.080709 7.015499 5.214598 8.233748 3.158159 43 H 7.691485 1.079839 9.873626 2.951798 8.542250 44 H 3.144191 8.541947 6.317296 8.514266 1.081201 45 H 9.025896 2.735241 11.396496 2.167968 9.439455 46 H 7.414823 4.055579 8.920439 2.150531 7.071474 47 H 10.751786 5.077401 13.250598 3.414141 10.781659 48 H 9.458665 5.912895 11.210271 3.415039 8.798142 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794950 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831108 6.161356 8.101705 7.543626 8.420741 33 H 5.753170 5.001288 6.857107 6.237514 7.073123 34 H 7.118007 6.557168 8.337214 7.862444 8.673822 35 H 6.286994 4.730688 7.231960 5.922421 7.082222 36 H 7.731958 6.402596 8.796774 7.649109 8.767502 37 H 6.554478 5.575804 7.657478 6.834812 7.786522 38 H 6.978282 5.316460 7.832714 6.389597 7.582369 39 H 8.873349 7.093597 9.763116 8.171209 9.456939 40 H 11.189114 10.287401 12.429443 11.621075 12.635031 41 H 11.280731 9.560056 12.219486 10.643698 11.936063 42 H 9.201907 8.559907 10.313884 9.743543 10.567717 43 H 2.922729 4.331394 4.262085 5.333495 5.311483 44 H 9.617386 8.175314 10.319342 8.984166 10.033875 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391462 3.253425 0.000000 34 H 10.035012 2.624604 1.777895 0.000000 35 H 8.327142 3.063753 4.293676 4.776391 0.000000 36 H 10.051197 2.499673 4.737255 4.548964 1.775327 37 H 9.100386 2.477619 4.869487 4.902228 1.773601 38 H 8.749089 4.050800 2.623462 3.475721 3.515339 39 H 10.607599 4.338705 4.556629 4.591121 3.577915 40 H 13.995219 4.506990 6.160087 4.655284 6.451561 41 H 13.084066 5.825236 6.625252 6.122085 5.582205 42 H 11.835721 4.954637 3.585174 2.555093 6.888364 43 H 6.648647 5.159466 4.729104 5.471399 5.943881 44 H 11.004787 7.017024 4.781384 5.205468 7.182835 45 H 4.589039 6.864609 5.936803 7.126630 6.755692 46 H 4.603403 5.596528 4.538445 6.066208 3.864432 47 H 2.682275 8.978470 7.732654 9.167386 8.253976 48 H 2.681948 8.070718 6.738193 8.390419 6.131611 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018523 4.843076 0.000000 39 H 3.206391 4.744474 2.431737 0.000000 40 H 4.945117 6.147867 6.083874 4.957019 0.000000 41 H 4.553717 6.319081 4.792307 2.498937 4.304749 42 H 6.468391 7.230285 4.530651 5.379829 4.749972 43 H 6.824714 5.582038 6.726648 8.407062 9.393804 44 H 7.344635 8.397324 3.695712 4.728306 7.239854 45 H 8.044795 6.774673 7.494941 9.373517 11.223232 46 H 5.568706 4.953107 4.426488 6.084739 9.539637 47 H 9.784061 8.576048 8.855155 10.816791 13.327651 48 H 7.891463 7.240361 6.482509 8.147973 11.964901 41 42 43 44 45 41 H 0.000000 42 H 6.270205 0.000000 43 H 10.538552 7.691864 0.000000 44 H 5.900407 4.174195 9.359163 0.000000 45 H 11.714888 9.230617 2.256957 10.077166 0.000000 46 H 8.548094 8.031399 4.806121 7.457551 4.302994 47 H 13.267263 11.111938 4.707959 11.229800 2.452759 48 H 10.590145 10.157777 6.355350 8.966588 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690225 0.0620591 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1372048875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2088. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2055 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2088. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 593. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003541 -0.000002357 2 9 0.000000358 -0.000002907 -0.000000982 3 9 -0.000000194 0.000000842 -0.000000287 4 8 -0.000000257 0.000001646 0.000000675 5 7 -0.000000346 -0.000001422 0.000003588 6 7 0.000000139 -0.000000086 -0.000001508 7 7 -0.000000565 0.000000352 0.000004039 8 7 -0.000000427 -0.000001756 0.000005900 9 7 -0.000000394 0.000003584 0.000000021 10 6 -0.000000176 -0.000000061 0.000000045 11 6 0.000000243 -0.000000521 -0.000001895 12 6 0.000000089 -0.000001716 0.000001489 13 6 -0.000000182 0.000000146 0.000000105 14 6 0.000000221 0.000001186 -0.000003208 15 6 0.000000295 -0.000001102 -0.000001922 16 6 0.000000451 -0.000001188 -0.000000354 17 6 -0.000000139 0.000001868 0.000000464 18 6 0.000000595 -0.000001219 -0.000001542 19 6 0.000000171 -0.000001064 -0.000000550 20 6 -0.000000233 0.000002176 0.000000140 21 6 -0.000000103 -0.000002300 0.000004300 22 6 0.000000431 -0.000002717 -0.000002199 23 6 -0.000000082 0.000000597 0.000000076 24 6 0.000000097 -0.000000111 -0.000001377 25 6 -0.000000585 0.000000277 0.000005630 26 6 0.000000260 -0.000000947 -0.000001553 27 6 -0.000000074 0.000001743 -0.000000754 28 6 0.000000088 -0.000000009 -0.000001276 29 6 -0.000000178 0.000002652 -0.000000300 30 6 -0.000000051 0.000001872 -0.000000716 31 6 -0.000000583 0.000002604 -0.000000180 32 1 0.000000516 -0.000001666 -0.000002338 33 1 0.000000050 -0.000001632 0.000001582 34 1 0.000000239 -0.000002941 0.000001007 35 1 0.000000013 0.000002267 -0.000002746 36 1 0.000000179 0.000001556 -0.000003250 37 1 0.000000416 0.000000732 -0.000004573 38 1 -0.000000384 0.000001611 0.000001984 39 1 -0.000000442 0.000002995 0.000000679 40 1 0.000000388 -0.000002215 -0.000000862 41 1 -0.000000519 0.000003433 0.000000552 42 1 0.000000057 -0.000003647 0.000003821 43 1 0.000000743 -0.000003838 -0.000002361 44 1 -0.000000901 0.000001094 0.000006795 45 1 0.000000518 -0.000002374 -0.000001906 46 1 -0.000000217 0.000002398 -0.000000622 47 1 0.000000234 -0.000000721 -0.000001299 48 1 -0.000000523 0.000004070 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006795 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000052 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 24 DE= 1.05D-11 DEPred=-5.42D-12 R=-1.93D+00 Trust test=-1.93D+00 RLast= 2.70D-05 DXMaxT set to 1.88D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00036 0.00241 0.00325 0.00361 0.00528 Eigenvalues --- 0.00727 0.00960 0.01388 0.01406 0.01468 Eigenvalues --- 0.01722 0.01742 0.01873 0.02002 0.02017 Eigenvalues --- 0.02081 0.02086 0.02109 0.02118 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02234 0.02244 0.02401 Eigenvalues --- 0.02443 0.02558 0.02894 0.03757 0.04184 Eigenvalues --- 0.04784 0.04943 0.05279 0.05507 0.05617 Eigenvalues --- 0.05624 0.05714 0.05877 0.06039 0.06967 Eigenvalues --- 0.07904 0.08200 0.08266 0.09416 0.12683 Eigenvalues --- 0.14476 0.15513 0.15754 0.15967 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16009 Eigenvalues --- 0.16016 0.16081 0.16135 0.16173 0.17119 Eigenvalues --- 0.17861 0.19023 0.19763 0.20653 0.21997 Eigenvalues --- 0.22398 0.22737 0.23070 0.23776 0.23975 Eigenvalues --- 0.24089 0.24302 0.24805 0.24991 0.25026 Eigenvalues --- 0.25113 0.25523 0.25743 0.25848 0.26264 Eigenvalues --- 0.26794 0.27350 0.28540 0.28852 0.30271 Eigenvalues --- 0.30924 0.31801 0.33091 0.34292 0.34440 Eigenvalues --- 0.34541 0.34660 0.34678 0.34858 0.35095 Eigenvalues --- 0.35258 0.35434 0.35453 0.35535 0.35570 Eigenvalues --- 0.35628 0.35652 0.35714 0.35914 0.36093 Eigenvalues --- 0.36260 0.40614 0.41077 0.41196 0.41302 Eigenvalues --- 0.41955 0.42494 0.44044 0.44346 0.45051 Eigenvalues --- 0.45623 0.46159 0.46498 0.46867 0.47088 Eigenvalues --- 0.47385 0.48066 0.48444 0.49228 0.50945 Eigenvalues --- 0.51224 0.52987 0.53689 0.54667 0.59714 Eigenvalues --- 0.62990 0.63618 1.25780 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.43702166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.02915 0.97085 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33793 0.00000 -0.00000 0.00000 -0.00000 3.33793 R2 3.25755 -0.00000 -0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 0.00000 2.50761 R13 2.50984 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0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 -0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.999827D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778978 2.571634 2 9 0 -3.577948 -1.141511 1.742146 3 9 0 -7.049228 -1.128227 -1.422011 4 8 0 -0.882561 0.275567 -1.279008 5 7 0 -2.123212 2.064605 0.713471 6 7 0 1.551765 -1.020310 0.239912 7 7 0 -1.800090 2.771362 -0.406106 8 7 0 -3.448379 3.818619 0.736189 9 7 0 8.669019 0.995279 -1.657391 10 6 0 -1.573939 -0.217083 -0.145684 11 6 0 -0.893072 -1.575058 0.259516 12 6 0 -1.444145 0.809585 1.015605 13 6 0 -3.058589 -0.466749 -0.481631 14 6 0 -0.817749 -2.546000 -0.933332 15 6 0 0.480077 -1.401033 0.869808 16 6 0 -3.987631 -0.912008 0.464227 17 6 0 -3.547646 -0.258126 -1.777350 18 6 0 2.666310 -0.991912 1.061881 19 6 0 -5.327000 -1.141918 0.182998 20 6 0 -4.884466 -0.474681 -2.111944 21 6 0 -3.106088 2.705566 1.374881 22 6 0 2.426611 -1.372720 2.361097 23 6 0 -5.751810 -0.913176 -1.120111 24 6 0 3.961474 -0.571614 0.496737 25 6 0 -2.626059 3.808177 -0.345841 26 6 0 5.140304 -0.573807 1.265511 27 6 0 4.034150 -0.154635 -0.844818 28 6 0 6.350463 -0.172502 0.718009 29 6 0 5.239551 0.248644 -1.403846 30 6 0 6.409255 0.243024 -0.624694 31 6 0 7.655309 0.657696 -1.194221 32 1 0 -1.532364 -2.017110 1.027990 33 1 0 -0.385838 1.023953 1.176954 34 1 0 -1.875789 0.421040 1.936856 35 1 0 -0.169074 -2.144340 -1.712783 36 1 0 -1.810883 -2.717478 -1.355343 37 1 0 -0.414387 -3.507635 -0.605123 38 1 0 -1.073538 1.232808 -1.346140 39 1 0 -2.850978 0.076203 -2.536229 40 1 0 -6.007231 -1.485285 0.952590 41 1 0 -5.250242 -0.309664 -3.118743 42 1 0 -3.528000 2.336178 2.298718 43 1 0 3.116162 -1.435553 3.189723 44 1 0 -2.627386 4.577359 -1.105678 45 1 0 5.118969 -0.894002 2.301275 46 1 0 3.130163 -0.150553 -1.441409 47 1 0 7.251181 -0.179729 1.321728 48 1 0 5.281531 0.568550 -2.439240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799378 4.697004 0.000000 4 O 4.664959 4.289592 6.326047 0.000000 5 N 5.154176 3.667916 6.246607 2.951245 0.000000 6 N 2.575284 5.346527 8.760749 3.148390 4.821454 7 N 6.012513 4.804825 6.617576 2.798715 1.362852 8 N 7.242333 5.062769 6.488084 4.816395 2.198442 9 N 9.384057 12.888403 15.862786 9.586128 11.101203 10 C 3.910529 2.904225 5.695435 1.416027 2.499190 11 C 2.852271 3.097534 6.397301 2.406653 3.868652 12 C 3.741734 2.981234 6.412024 2.421942 1.458592 13 C 5.065706 2.381223 4.152959 2.433504 2.951432 14 C 3.921355 4.092612 6.409385 2.843402 5.066939 15 C 1.766359 4.158833 7.875106 3.047160 4.337303 16 C 5.270368 1.361466 3.602502 3.753753 3.521136 17 C 6.310497 3.628793 3.625523 2.763304 3.691650 18 C 2.552492 6.282985 10.028957 4.436299 5.692381 19 C 6.574144 2.343101 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696325 21 C 6.043659 3.893269 6.170003 4.229905 1.346974 22 C 1.723820 6.040802 10.206038 5.188240 5.935550 23 C 7.539402 3.601434 1.349327 5.014773 5.039437 24 C 3.997842 7.662814 11.190486 5.228352 6.634760 25 C 7.157146 5.455749 6.714957 4.048447 2.101200 26 C 4.722809 8.749708 12.494593 6.593248 7.747556 27 C 5.000040 8.100022 11.141019 4.954558 6.728031 28 C 6.100675 10.028020 13.603118 7.517013 8.764008 29 C 6.319859 9.464570 12.365686 6.123444 7.873438 30 C 6.794616 10.356790 13.551635 7.321187 8.826769 31 C 8.221953 11.749275 14.814345 8.546838 10.061718 32 H 2.777719 2.336901 6.101509 3.316753 4.136232 33 H 3.335436 3.898493 7.469087 2.615065 2.077556 34 H 3.494973 2.318798 6.359771 3.368894 2.063781 35 H 4.400173 4.956069 6.960859 2.559917 5.236467 36 H 4.789070 3.898798 5.474525 3.134633 5.219756 37 H 3.803961 4.595251 7.095773 3.871166 5.975670 38 H 5.272444 4.631088 6.425661 0.978411 2.456766 39 H 6.527218 4.507306 4.507488 2.344145 3.878652 40 H 6.968906 2.577401 2.617628 5.860279 5.267305 41 H 8.409396 5.207377 2.604860 4.775328 5.486468 42 H 5.952786 3.522300 6.184253 4.903528 2.135459 43 H 2.455541 6.855148 11.166813 6.235967 6.770079 44 H 8.088969 6.459036 7.225404 4.645414 3.142838 45 H 4.451579 8.718386 12.727245 7.085527 7.982711 46 H 4.934778 7.491046 10.226252 4.038552 6.094947 47 H 6.796707 10.879882 14.592103 8.551543 9.658482 48 H 7.142979 9.944781 12.488452 6.279172 8.185841 6 7 8 9 10 6 N 0.000000 7 N 5.101867 0.000000 8 N 6.975885 2.262398 0.000000 9 N 7.636600 10.692166 12.670115 0.000000 10 C 3.250213 3.008283 4.536311 10.424648 0.000000 11 C 2.507061 4.489666 5.987367 10.085373 1.572216 12 C 3.595232 2.448780 3.626198 10.462097 1.555470 13 C 4.699193 3.474893 4.472069 11.876730 1.542523 14 C 3.052675 5.432982 7.086317 10.152029 2.572171 15 C 1.300090 4.923006 6.534170 8.898754 2.579136 16 C 5.544993 4.371501 4.769023 12.974197 2.584728 17 C 5.536629 3.756602 4.790364 12.281381 2.561159 18 C 1.385153 6.022120 7.786957 6.883014 4.476414 19 C 6.880075 5.300933 5.333119 14.277366 3.879280 20 C 6.874155 4.791665 5.348517 13.640541 3.859031 21 C 6.071730 2.209496 1.328148 12.278962 3.633384 22 C 2.321416 6.534203 8.006611 7.792517 4.860437 23 C 7.429895 5.449928 5.580460 14.556483 4.346109 24 C 2.464546 6.722071 8.616114 5.408919 5.583834 25 C 6.411834 1.326968 1.359084 11.713725 4.165302 26 C 3.758834 7.883750 9.661214 4.843265 6.870210 27 C 2.843988 6.541581 8.618270 4.844026 5.651845 28 C 4.896413 8.738505 10.580486 3.518798 7.971456 29 C 4.232251 7.544278 9.633514 3.518949 6.944316 30 C 5.093012 8.592649 10.574017 2.595936 8.010777 31 C 6.490431 9.720765 11.705119 1.164516 9.329721 32 H 3.335645 5.005773 6.149146 10.970596 2.149264 33 H 2.968395 2.749476 4.169363 9.488138 2.168208 34 H 4.087204 3.319520 3.931690 11.155328 2.198928 35 H 2.835092 5.341511 7.232440 9.379348 2.853728 36 H 4.090552 5.570326 7.055244 11.122236 2.787721 37 H 3.281253 6.433162 8.042277 10.192731 3.519002 38 H 3.805826 1.943885 4.081959 9.750421 1.947737 39 H 5.319158 3.592447 5.007124 11.589969 2.726087 40 H 7.606743 6.137193 5.892873 15.111503 4.740107 41 H 7.619244 5.362338 5.928738 14.056467 4.728937 42 H 6.427185 3.239001 2.155334 12.892481 4.038886 43 H 3.364692 7.402543 8.758959 7.761293 5.882743 44 H 7.114058 2.106050 2.154574 11.863577 5.001801 45 H 4.121908 8.284816 9.902411 5.642984 7.158272 46 H 2.464682 5.823816 7.985830 5.660257 4.879744 47 H 5.861762 9.675736 11.437231 3.502293 8.946365 48 H 4.859371 7.689952 9.841627 3.502637 7.271526 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090094 0.000000 15 C 1.512706 2.934402 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830307 4.512655 17 C 3.595816 3.655861 1.400566 3.660474 4.953406 18 C 3.695003 4.488136 5.952536 4.305198 2.232462 19 C 4.455691 4.424721 2.458307 4.852935 5.853288 20 C 4.771360 4.823558 2.447817 4.713563 6.207036 21 C 4.946234 2.546739 3.675932 6.176025 5.475384 22 C 3.934193 4.642795 6.244141 4.770295 2.452292 23 C 5.093996 5.107365 2.803640 5.200573 6.560046 24 C 4.962841 5.603361 7.088687 5.365097 3.598228 25 C 5.687612 3.498858 4.298897 6.632548 6.185608 26 C 6.198076 6.732844 8.383663 6.650026 4.749589 27 C 5.245443 5.865374 7.108886 5.409934 4.138223 28 C 7.392305 7.861868 9.489783 7.729404 5.999481 29 C 6.610728 7.130230 8.379820 6.687473 5.526620 30 C 7.577020 8.042852 9.495489 7.752645 6.331794 31 C 8.953957 9.365173 10.796285 9.062254 7.744839 32 H 1.093004 2.828098 2.648006 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169462 2.593203 34 H 2.786326 1.089030 2.834830 4.261543 3.163644 35 H 2.176745 4.218481 3.560806 1.090713 2.764721 36 H 2.180658 4.265684 2.717705 1.092617 3.454392 37 H 2.170620 4.724992 4.031630 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809885 3.776408 39 H 3.791602 3.890058 2.135245 3.685003 4.987909 40 H 5.161690 5.108049 3.433497 5.622503 6.488383 41 H 5.656747 5.729915 3.432546 5.424409 7.066553 42 H 5.137992 2.884323 3.975813 6.451920 5.663321 43 H 4.967850 5.528457 7.248791 5.805887 3.511715 44 H 6.536347 4.482859 5.100823 7.351648 7.021399 45 H 6.385707 6.901422 8.648675 6.959627 4.881137 46 H 4.594429 5.280442 6.270709 4.645677 3.732075 47 H 8.330912 8.756778 10.470236 8.705870 6.895192 48 H 7.071355 7.564969 8.629118 7.012089 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681205 6.871166 0.000000 19 C 1.387752 2.791084 8.042881 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833178 4.349139 6.862207 4.599583 5.043268 22 C 6.704690 7.352605 1.374930 8.057038 8.617796 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956456 7.852174 1.474276 9.311253 9.223083 25 C 4.978979 4.408329 7.282287 5.663761 5.153872 26 C 9.169276 9.210816 2.517325 10.538455 10.578896 27 C 8.163099 7.639631 2.491490 9.469016 9.013864 28 C 10.367616 10.208169 3.789811 11.729840 11.589805 29 C 9.485657 8.809719 3.773640 10.775144 10.174493 30 C 10.517371 10.035918 4.287102 11.845257 11.413814 31 C 11.864757 11.255442 5.718506 13.178607 12.624201 32 H 2.750894 3.876250 4.322157 3.984876 4.845086 33 H 4.150763 4.513166 3.659585 5.485802 5.770650 34 H 2.899228 4.129370 4.836598 4.174890 5.123205 35 H 4.565018 3.869976 4.131132 5.585967 5.018168 36 H 3.362854 3.040205 5.372690 4.148730 3.879368 37 H 4.544102 4.663768 4.312593 5.509221 5.608112 38 H 4.045936 2.920623 4.973369 5.105832 4.245604 39 H 3.357272 1.083061 6.672910 3.874106 2.149085 40 H 2.155442 3.874022 8.688249 1.083000 3.416620 41 H 3.846384 2.168138 8.978578 3.405881 1.083820 42 H 3.758634 4.831680 7.139707 4.450823 5.403228 43 H 7.626684 8.394313 2.219661 8.967363 9.645776 44 H 5.869243 4.967891 7.983627 6.454357 5.624063 45 H 9.290061 9.599466 2.749768 10.661465 10.941711 46 H 7.407715 6.687119 2.681325 8.668627 8.049158 47 H 11.295240 11.234995 4.663498 12.666221 12.615508 48 H 9.825453 8.892461 4.640288 11.060866 10.224624 21 22 23 24 25 21 C 0.000000 22 C 6.943759 0.000000 23 C 5.130315 8.900368 0.000000 24 C 7.839738 2.544290 9.852855 0.000000 25 C 2.099300 7.726492 5.714980 7.955382 0.000000 26 C 8.875203 3.033595 11.155470 1.407359 9.061713 27 C 8.005674 3.787585 9.819175 1.406742 7.766032 28 C 9.906620 4.420054 12.263454 2.432184 9.877020 29 C 9.132769 4.971543 11.056236 2.432801 8.698130 30 C 10.030163 5.233262 12.225946 2.812983 9.717252 31 C 11.251743 6.640945 13.499036 4.244403 10.786650 32 H 4.990051 4.226806 4.861763 5.705606 6.084205 33 H 3.204178 3.880219 6.150011 4.680561 3.884507 34 H 2.654903 4.680619 5.113582 6.093681 4.152867 35 H 6.456107 4.891776 5.747518 4.941344 6.583143 36 H 6.208147 5.794536 4.340708 6.430788 6.653404 37 H 7.054753 4.628995 5.956888 5.383537 7.647210 38 H 3.701923 5.725680 5.151948 5.657162 3.169140 39 H 4.719684 7.344121 3.376254 7.485189 4.333131 40 H 5.114509 8.551389 2.165326 10.020862 6.413968 41 H 5.820796 9.491722 2.147167 9.899294 5.615330 42 H 1.080709 7.015497 5.214598 8.233748 3.158159 43 H 7.691484 1.079839 9.873626 2.951798 8.542249 44 H 3.144191 8.541946 6.317294 8.514267 1.081201 45 H 9.025889 2.735241 11.396495 2.167968 9.439448 46 H 7.414832 4.055580 8.920441 2.150531 7.071485 47 H 10.751781 5.077401 13.250597 3.414141 10.781654 48 H 9.458674 5.912895 11.210273 3.415039 8.798152 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831108 6.161355 8.101705 7.543626 8.420741 33 H 5.753167 5.001293 6.857105 6.237518 7.073124 34 H 7.118004 6.557171 8.337212 7.862447 8.673822 35 H 6.286995 4.730686 7.231961 5.922419 7.082222 36 H 7.731959 6.402594 8.796775 7.649108 8.767502 37 H 6.554480 5.575800 7.657479 6.834808 7.786522 38 H 6.978281 5.316465 7.832713 6.389600 7.582371 39 H 8.873349 7.093599 9.763116 8.171210 9.456940 40 H 11.189113 10.287402 12.429442 11.621076 12.635031 41 H 11.280731 9.560058 12.219486 10.643699 11.936064 42 H 9.201903 8.559911 10.313881 9.743548 10.567718 43 H 2.922729 4.331394 4.262085 5.333495 5.311483 44 H 9.617383 8.175322 10.319340 8.984174 10.033877 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391463 3.253425 0.000000 34 H 10.035013 2.624605 1.777895 0.000000 35 H 8.327142 3.063753 4.293675 4.776391 0.000000 36 H 10.051196 2.499673 4.737255 4.548964 1.775327 37 H 9.100386 2.477619 4.869487 4.902228 1.773601 38 H 8.749091 4.050800 2.623462 3.475721 3.515339 39 H 10.607600 4.338705 4.556629 4.591121 3.577915 40 H 13.995220 4.506990 6.160087 4.655284 6.451561 41 H 13.084067 5.825236 6.625252 6.122085 5.582206 42 H 11.835722 4.954637 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729103 5.471398 5.943881 44 H 11.004791 7.017024 4.781384 5.205468 7.182834 45 H 4.589039 6.864609 5.936797 7.126625 6.755695 46 H 4.603403 5.596527 4.538453 6.066214 3.864427 47 H 2.682275 8.978470 7.732650 9.167383 8.253978 48 H 2.681948 8.070718 6.738199 8.390423 6.131607 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018522 4.843076 0.000000 39 H 3.206391 4.744474 2.431736 0.000000 40 H 4.945118 6.147867 6.083874 4.957019 0.000000 41 H 4.553717 6.319081 4.792306 2.498937 4.304749 42 H 6.468392 7.230286 4.530651 5.379829 4.749972 43 H 6.824714 5.582039 6.726647 8.407062 9.393804 44 H 7.344634 8.397323 3.695712 4.728306 7.239853 45 H 8.044798 6.774678 7.494938 9.373516 11.223231 46 H 5.568702 4.953100 4.426495 6.084742 9.539639 47 H 9.784063 8.576051 8.855153 10.816790 13.327650 48 H 7.891460 7.240356 6.482515 8.147975 11.964903 41 42 43 44 45 41 H 0.000000 42 H 6.270206 0.000000 43 H 10.538552 7.691862 0.000000 44 H 5.900406 4.174195 9.359163 0.000000 45 H 11.714887 9.230609 2.256956 10.077160 0.000000 46 H 8.548096 8.031408 4.806122 7.457563 4.302994 47 H 13.267262 11.111933 4.707959 11.229795 2.452759 48 H 10.590147 10.157784 6.355350 8.966599 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690225 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1371983723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3065 355. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 3314 2887. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000725 -0.000003524 -0.000002291 2 9 0.000000397 -0.000002931 -0.000000863 3 9 -0.000000137 0.000000844 -0.000000267 4 8 -0.000000273 0.000001635 0.000000683 5 7 -0.000000240 -0.000001405 0.000003411 6 7 0.000000076 -0.000000117 -0.000001437 7 7 -0.000000597 0.000000296 0.000004159 8 7 -0.000000507 -0.000001635 0.000005882 9 7 -0.000000534 0.000003519 0.000000081 10 6 -0.000000115 -0.000000038 0.000000086 11 6 0.000000257 -0.000000533 -0.000001863 12 6 0.000000071 -0.000001677 0.000001485 13 6 -0.000000084 0.000000166 0.000000087 14 6 0.000000220 0.000001178 -0.000003202 15 6 0.000000424 -0.000001053 -0.000002045 16 6 0.000000366 -0.000001193 -0.000000422 17 6 -0.000000260 0.000001864 0.000000372 18 6 0.000000521 -0.000001192 -0.000001640 19 6 0.000000089 -0.000001073 -0.000000615 20 6 -0.000000236 0.000002156 0.000000226 21 6 -0.000000091 -0.000002345 0.000004313 22 6 0.000000460 -0.000002737 -0.000002197 23 6 -0.000000030 0.000000620 0.000000024 24 6 0.000000115 -0.000000109 -0.000001341 25 6 -0.000000543 0.000000197 0.000005647 26 6 0.000000219 -0.000000965 -0.000001554 27 6 -0.000000145 0.000001727 -0.000000705 28 6 0.000000067 -0.000000099 -0.000001043 29 6 -0.000000396 0.000002662 -0.000000445 30 6 -0.000000201 0.000001797 -0.000000600 31 6 -0.000000045 0.000002804 -0.000000424 32 1 0.000000502 -0.000001664 -0.000002343 33 1 0.000000033 -0.000001644 0.000001583 34 1 0.000000244 -0.000002948 0.000001018 35 1 0.000000017 0.000002269 -0.000002752 36 1 0.000000175 0.000001554 -0.000003253 37 1 0.000000414 0.000000739 -0.000004573 38 1 -0.000000387 0.000001623 0.000001981 39 1 -0.000000444 0.000002997 0.000000694 40 1 0.000000400 -0.000002216 -0.000000857 41 1 -0.000000503 0.000003431 0.000000577 42 1 0.000000033 -0.000003659 0.000003856 43 1 0.000000751 -0.000003845 -0.000002344 44 1 -0.000000906 0.000001111 0.000006788 45 1 0.000000525 -0.000002376 -0.000001933 46 1 -0.000000201 0.000002415 -0.000000614 47 1 0.000000271 -0.000000726 -0.000001316 48 1 -0.000000495 0.000004098 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006788 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000036 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= 2.14D-11 DEPred=-2.00D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 1.17D-05 DXMaxT set to 9.40D-02 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00239 0.00295 0.00350 0.00521 Eigenvalues --- 0.00726 0.00960 0.01381 0.01422 0.01468 Eigenvalues --- 0.01723 0.01741 0.01879 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02118 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02234 0.02245 0.02400 Eigenvalues --- 0.02443 0.02560 0.02893 0.03758 0.04108 Eigenvalues --- 0.04788 0.04920 0.05254 0.05506 0.05586 Eigenvalues --- 0.05619 0.05710 0.05879 0.06052 0.06959 Eigenvalues --- 0.07913 0.08199 0.08268 0.09415 0.12673 Eigenvalues --- 0.14416 0.15452 0.15719 0.15959 0.16000 Eigenvalues --- 0.16000 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16016 0.16074 0.16133 0.16172 0.17132 Eigenvalues --- 0.17883 0.18973 0.19741 0.20473 0.21990 Eigenvalues --- 0.22401 0.22728 0.23023 0.23748 0.23970 Eigenvalues --- 0.24075 0.24298 0.24793 0.24988 0.25012 Eigenvalues --- 0.25112 0.25523 0.25744 0.25833 0.26221 Eigenvalues --- 0.26702 0.27374 0.28520 0.28822 0.30258 Eigenvalues --- 0.30943 0.31791 0.33005 0.34286 0.34435 Eigenvalues --- 0.34538 0.34674 0.34677 0.34847 0.35088 Eigenvalues --- 0.35260 0.35434 0.35462 0.35535 0.35548 Eigenvalues --- 0.35630 0.35652 0.35719 0.35912 0.36096 Eigenvalues --- 0.36240 0.40780 0.40992 0.41181 0.41216 Eigenvalues --- 0.41969 0.42489 0.44109 0.44168 0.45086 Eigenvalues --- 0.45646 0.46154 0.46430 0.46842 0.47092 Eigenvalues --- 0.47302 0.48082 0.48440 0.49247 0.50663 Eigenvalues --- 0.51239 0.52980 0.53677 0.54650 0.59516 Eigenvalues --- 0.63021 0.63624 1.25779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-1.30320622D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.90604 0.09396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33793 0.00000 0.00000 0.00000 0.00000 3.33793 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 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3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D102 0.00554 -0.00000 0.00000 -0.00000 0.00000 0.00554 D103 0.00169 -0.00000 0.00000 -0.00000 -0.00000 0.00169 D104 -3.13655 -0.00000 0.00000 -0.00000 0.00000 -3.13655 D105 3.13986 0.00000 -0.00000 0.00000 0.00000 3.13986 D106 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D107 -0.00124 0.00000 -0.00000 0.00000 0.00000 -0.00124 D108 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 -0.00000 0.00000 -3.14096 D111 3.13729 0.00000 -0.00000 0.00000 -0.00000 3.13729 D112 -0.00267 0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D113 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D114 -3.14074 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.232415D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778974 2.571635 2 9 0 -3.577949 -1.141514 1.742145 3 9 0 -7.049228 -1.128227 -1.422013 4 8 0 -0.882561 0.275569 -1.279007 5 7 0 -2.123214 2.064604 0.713474 6 7 0 1.551765 -1.020312 0.239911 7 7 0 -1.800092 2.771361 -0.406103 8 7 0 -3.448383 3.818616 0.736191 9 7 0 8.669021 0.995274 -1.657392 10 6 0 -1.573939 -0.217083 -0.145683 11 6 0 -0.893071 -1.575058 0.259515 12 6 0 -1.444145 0.809584 1.015607 13 6 0 -3.058589 -0.466749 -0.481631 14 6 0 -0.817749 -2.545998 -0.933334 15 6 0 0.480077 -1.401033 0.869808 16 6 0 -3.987631 -0.912008 0.464226 17 6 0 -3.547645 -0.258125 -1.777349 18 6 0 2.666310 -0.991911 1.061880 19 6 0 -5.326999 -1.141918 0.182996 20 6 0 -4.884465 -0.474679 -2.111945 21 6 0 -3.106091 2.705564 1.374883 22 6 0 2.426610 -1.372713 2.361097 23 6 0 -5.751810 -0.913176 -1.120112 24 6 0 3.961475 -0.571615 0.496736 25 6 0 -2.626063 3.808176 -0.345839 26 6 0 5.140303 -0.573804 1.265512 27 6 0 4.034152 -0.154639 -0.844820 28 6 0 6.350463 -0.172500 0.718009 29 6 0 5.239553 0.248638 -1.403848 30 6 0 6.409257 0.243021 -0.624695 31 6 0 7.655311 0.657692 -1.194222 32 1 0 -1.532363 -2.017111 1.027989 33 1 0 -0.385839 1.023953 1.176955 34 1 0 -1.875789 0.421038 1.936857 35 1 0 -0.169074 -2.144337 -1.712785 36 1 0 -1.810882 -2.717476 -1.355344 37 1 0 -0.414386 -3.507633 -0.605126 38 1 0 -1.073537 1.232810 -1.346137 39 1 0 -2.850977 0.076205 -2.536229 40 1 0 -6.007231 -1.485287 0.952588 41 1 0 -5.250241 -0.309661 -3.118743 42 1 0 -3.528002 2.336175 2.298719 43 1 0 3.116161 -1.435542 3.189725 44 1 0 -2.627391 4.577358 -1.105676 45 1 0 5.118968 -0.893996 2.301277 46 1 0 3.130165 -0.150560 -1.441412 47 1 0 7.251181 -0.179726 1.321730 48 1 0 5.281533 0.568542 -2.439243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799377 4.697004 0.000000 4 O 4.664956 4.289592 6.326047 0.000000 5 N 5.154172 3.667916 6.246606 2.951244 0.000000 6 N 2.575284 5.346528 8.760749 3.148390 4.821456 7 N 6.012509 4.804824 6.617574 2.798714 1.362852 8 N 7.242330 5.062768 6.488079 4.816394 2.198443 9 N 9.384058 12.888405 15.862787 9.586129 11.101207 10 C 3.910527 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397301 2.406653 3.868652 12 C 3.741729 2.981235 6.412024 2.421941 1.458592 13 C 5.065704 2.381223 4.152959 2.433504 2.951431 14 C 3.921358 4.092612 6.409385 2.843401 5.066938 15 C 1.766359 4.158834 7.875106 3.047159 4.337303 16 C 5.270367 1.361466 3.602502 3.753753 3.521135 17 C 6.310495 3.628793 3.625523 2.763304 3.691649 18 C 2.552492 6.282985 10.028957 4.436298 5.692381 19 C 6.574144 2.343101 2.354212 4.888738 4.563708 20 C 7.453144 4.123792 2.364176 4.155947 4.696323 21 C 6.043655 3.893268 6.170000 4.229904 1.346974 22 C 1.723820 6.040801 10.206037 5.188236 5.935546 23 C 7.539401 3.601434 1.349327 5.014773 5.039436 24 C 3.997842 7.662815 11.190486 5.228352 6.634761 25 C 7.157142 5.455749 6.714954 4.048446 2.101201 26 C 4.722809 8.749708 12.494592 6.593247 7.747556 27 C 5.000041 8.100024 11.141020 4.954559 6.728036 28 C 6.100675 10.028021 13.603118 7.517012 8.764009 29 C 6.319859 9.464572 12.365687 6.123446 7.873443 30 C 6.794616 10.356792 13.551636 7.321187 8.826772 31 C 8.221953 11.749277 14.814346 8.546839 10.061722 32 H 2.777719 2.336902 6.101510 3.316753 4.136232 33 H 3.335432 3.898494 7.469087 2.615064 2.077556 34 H 3.494968 2.318799 6.359771 3.368894 2.063781 35 H 4.400175 4.956069 6.960857 2.559916 5.236466 36 H 4.789072 3.898798 5.474525 3.134634 5.219755 37 H 3.803965 4.595251 7.095773 3.871165 5.975669 38 H 5.272441 4.631088 6.425662 0.978411 2.456766 39 H 6.527217 4.507306 4.507488 2.344145 3.878651 40 H 6.968906 2.577400 2.617628 5.860279 5.267304 41 H 8.409395 5.207377 2.604860 4.775327 5.486466 42 H 5.952782 3.522299 6.184251 4.903527 2.135459 43 H 2.455541 6.855147 11.166812 6.235963 6.770072 44 H 8.088965 6.459035 7.225400 4.645413 3.142838 45 H 4.451578 8.718386 12.727244 7.085525 7.982708 46 H 4.934779 7.491049 10.226252 4.038555 6.094954 47 H 6.796706 10.879882 14.592103 8.551542 9.658482 48 H 7.142980 9.944784 12.488453 6.279175 8.185848 6 7 8 9 10 6 N 0.000000 7 N 5.101869 0.000000 8 N 6.975887 2.262398 0.000000 9 N 7.636601 10.692172 12.670122 0.000000 10 C 3.250214 3.008282 4.536310 10.424649 0.000000 11 C 2.507061 4.489666 5.987367 10.085373 1.572216 12 C 3.595234 2.448781 3.626198 10.462100 1.555470 13 C 4.699193 3.474892 4.472066 11.876732 1.542523 14 C 3.052674 5.432981 7.086315 10.152028 2.572171 15 C 1.300090 4.923006 6.534171 8.898754 2.579136 16 C 5.544994 4.371500 4.769021 12.974199 2.584728 17 C 5.536629 3.756600 4.790360 12.281382 2.561159 18 C 1.385153 6.022121 7.786958 6.883014 4.476414 19 C 6.880075 5.300931 5.333115 14.277367 3.879280 20 C 6.874155 4.791662 5.348512 13.640541 3.859031 21 C 6.071732 2.209496 1.328148 12.278967 3.633383 22 C 2.321416 6.534199 8.006607 7.792517 4.860434 23 C 7.429896 5.449926 5.580456 14.556484 4.346108 24 C 2.464546 6.722072 8.616116 5.408919 5.583834 25 C 6.411836 1.326968 1.359084 11.713731 4.165301 26 C 3.758834 7.883750 9.661215 4.843266 6.870209 27 C 2.843989 6.541586 8.618276 4.844026 5.651847 28 C 4.896413 8.738507 10.580488 3.518798 7.971456 29 C 4.232251 7.544284 9.633522 3.518949 6.944318 30 C 5.093012 8.592653 10.574022 2.595936 8.010778 31 C 6.490431 9.720770 11.705125 1.164516 9.329723 32 H 3.335644 5.005773 6.149145 10.970596 2.149264 33 H 2.968397 2.749477 4.169364 9.488142 2.168208 34 H 4.087206 3.319520 3.931690 11.155331 2.198928 35 H 2.835091 5.341510 7.232438 9.379348 2.853728 36 H 4.090551 5.570324 7.055241 11.122236 2.787721 37 H 3.281251 6.433161 8.042276 10.192729 3.519002 38 H 3.805827 1.943884 4.081957 9.750423 1.947737 39 H 5.319158 3.592444 5.007121 11.589969 2.726087 40 H 7.606743 6.137191 5.892870 15.111504 4.740107 41 H 7.619243 5.362335 5.928733 14.056467 4.728937 42 H 6.427187 3.239001 2.155334 12.892486 4.038885 43 H 3.364692 7.402537 8.758952 7.761293 5.882739 44 H 7.114060 2.106050 2.154574 11.863584 5.001800 45 H 4.121907 8.284814 9.902410 5.642985 7.158270 46 H 2.464683 5.823823 7.985838 5.660257 4.879748 47 H 5.861762 9.675736 11.437232 3.502294 8.946365 48 H 4.859372 7.689960 9.841637 3.502637 7.271529 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090094 0.000000 15 C 1.512706 2.934402 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830307 4.512655 17 C 3.595816 3.655861 1.400566 3.660473 4.953406 18 C 3.695003 4.488136 5.952536 4.305198 2.232462 19 C 4.455691 4.424721 2.458307 4.852935 5.853289 20 C 4.771360 4.823558 2.447817 4.713562 6.207036 21 C 4.946234 2.546739 3.675931 6.176024 5.475385 22 C 3.934193 4.642791 6.244139 4.770297 2.452292 23 C 5.093996 5.107364 2.803640 5.200573 6.560046 24 C 4.962841 5.603362 7.088687 5.365097 3.598228 25 C 5.687611 3.498859 4.298895 6.632547 6.185609 26 C 6.198076 6.732843 8.383663 6.650027 4.749589 27 C 5.245443 5.865377 7.108888 5.409932 4.138223 28 C 7.392305 7.861868 9.489783 7.729404 5.999480 29 C 6.610728 7.130234 8.379822 6.687472 5.526620 30 C 7.577020 8.042854 9.495490 7.752644 6.331794 31 C 8.953958 9.365176 10.796286 9.062253 7.744840 32 H 1.093004 2.828098 2.648007 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169463 2.593204 34 H 2.786326 1.089030 2.834831 4.261543 3.163644 35 H 2.176745 4.218481 3.560806 1.090713 2.764721 36 H 2.180657 4.265684 2.717705 1.092617 3.454392 37 H 2.170620 4.724992 4.031630 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809885 3.776408 39 H 3.791602 3.890058 2.135245 3.685002 4.987909 40 H 5.161690 5.108048 3.433496 5.622503 6.488383 41 H 5.656747 5.729915 3.432546 5.424408 7.066553 42 H 5.137992 2.884323 3.975812 6.451919 5.663322 43 H 4.967850 5.528451 7.248789 5.805890 3.511715 44 H 6.536347 4.482859 5.100821 7.351647 7.021399 45 H 6.385707 6.901419 8.648673 6.959628 4.881137 46 H 4.594429 5.280448 6.270712 4.645674 3.732075 47 H 8.330912 8.756777 10.470236 8.705870 6.895192 48 H 7.071355 7.564975 8.629120 7.012087 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681205 6.871165 0.000000 19 C 1.387753 2.791084 8.042881 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833176 4.349136 6.862208 4.599581 5.043265 22 C 6.704688 7.352603 1.374930 8.057037 8.617794 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956457 7.852173 1.474276 9.311253 9.223083 25 C 4.978977 4.408326 7.282288 5.663758 5.153868 26 C 9.169276 9.210815 2.517325 10.538454 10.578895 27 C 8.163100 7.639631 2.491490 9.469017 9.013865 28 C 10.367616 10.208168 3.789811 11.729840 11.589804 29 C 9.485659 8.809720 3.773640 10.775145 10.174494 30 C 10.517372 10.035918 4.287102 11.845258 11.413814 31 C 11.864759 11.255442 5.718507 13.178608 12.624201 32 H 2.750894 3.876251 4.322157 3.984876 4.845087 33 H 4.150763 4.513165 3.659585 5.485802 5.770650 34 H 2.899229 4.129370 4.836598 4.174890 5.123205 35 H 4.565018 3.869975 4.131133 5.585966 5.018167 36 H 3.362854 3.040205 5.372690 4.148729 3.879368 37 H 4.544102 4.663767 4.312593 5.509221 5.608112 38 H 4.045936 2.920623 4.973367 5.105832 4.245604 39 H 3.357272 1.083061 6.672909 3.874106 2.149085 40 H 2.155442 3.874022 8.688249 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758633 4.831678 7.139708 4.450821 5.403226 43 H 7.626682 8.394310 2.219661 8.967362 9.645774 44 H 5.869240 4.967887 7.983628 6.454354 5.624059 45 H 9.290060 9.599464 2.749768 10.661464 10.941710 46 H 7.407717 6.687120 2.681326 8.668629 8.049159 47 H 11.295240 11.234994 4.663498 12.666221 12.615507 48 H 9.825455 8.892462 4.640288 11.060867 10.224625 21 22 23 24 25 21 C 0.000000 22 C 6.943755 0.000000 23 C 5.130312 8.900367 0.000000 24 C 7.839740 2.544290 9.852855 0.000000 25 C 2.099300 7.726487 5.714976 7.955385 0.000000 26 C 8.875203 3.033595 11.155470 1.407358 9.061713 27 C 8.005679 3.787585 9.819175 1.406742 7.766038 28 C 9.906621 4.420054 12.263454 2.432184 9.877022 29 C 9.132776 4.971543 11.056237 2.432801 8.698137 30 C 10.030167 5.233262 12.225946 2.812983 9.717257 31 C 11.251748 6.640945 13.499037 4.244403 10.786656 32 H 4.990051 4.226806 4.861763 5.705606 6.084205 33 H 3.204178 3.880215 6.150011 4.680563 3.884508 34 H 2.654904 4.680615 5.113582 6.093682 4.152868 35 H 6.456105 4.891778 5.747517 4.941344 6.583141 36 H 6.208145 5.794537 4.340708 6.430788 6.653402 37 H 7.054752 4.628998 5.956888 5.383537 7.647209 38 H 3.701922 5.725676 5.151949 5.657161 3.169139 39 H 4.719682 7.344119 3.376254 7.485188 4.333128 40 H 5.114507 8.551388 2.165326 10.020863 6.413966 41 H 5.820793 9.491721 2.147167 9.899293 5.615326 42 H 1.080709 7.015493 5.214596 8.233750 3.158159 43 H 7.691477 1.079839 9.873624 2.951798 8.542243 44 H 3.144191 8.541942 6.317290 8.514270 1.081201 45 H 9.025886 2.735241 11.396494 2.167968 9.439446 46 H 7.414839 4.055580 8.920442 2.150531 7.071494 47 H 10.751781 5.077400 13.250596 3.414141 10.781655 48 H 9.458682 5.912895 11.210275 3.415039 8.798162 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831107 6.161355 8.101705 7.543626 8.420741 33 H 5.753166 5.001297 6.857106 6.237523 7.073127 34 H 7.118004 6.557175 8.337212 7.862450 8.673824 35 H 6.286996 4.730684 7.231962 5.922417 7.082221 36 H 7.731960 6.402593 8.796775 7.649106 8.767501 37 H 6.554481 5.575797 7.657479 6.834805 7.786520 38 H 6.978279 5.316467 7.832712 6.389603 7.582372 39 H 8.873348 7.093599 9.763115 8.171211 9.456940 40 H 11.189113 10.287403 12.429442 11.621077 12.635032 41 H 11.280730 9.560058 12.219485 10.643699 11.936063 42 H 9.201903 8.559916 10.313883 9.743553 10.567722 43 H 2.922728 4.331394 4.262085 5.333495 5.311483 44 H 9.617384 8.175328 10.319343 8.984182 10.033883 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414516 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391467 3.253426 0.000000 34 H 10.035015 2.624605 1.777895 0.000000 35 H 8.327141 3.063753 4.293676 4.776392 0.000000 36 H 10.051196 2.499673 4.737255 4.548964 1.775327 37 H 9.100384 2.477619 4.869487 4.902228 1.773601 38 H 8.749093 4.050800 2.623460 3.475721 3.515339 39 H 10.607600 4.338705 4.556629 4.591122 3.577914 40 H 13.995221 4.506991 6.160087 4.655284 6.451561 41 H 13.084067 5.825237 6.625251 6.122086 5.582204 42 H 11.835727 4.954637 3.585174 2.555093 6.888364 43 H 6.648647 5.159466 4.729097 5.471392 5.943884 44 H 11.004797 7.017024 4.781385 5.205469 7.182833 45 H 4.589039 6.864608 5.936794 7.126622 6.755696 46 H 4.603403 5.596528 4.538459 6.066219 3.864424 47 H 2.682276 8.978469 7.732650 9.167382 8.253979 48 H 2.681948 8.070718 6.738205 8.390428 6.131605 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018523 4.843075 0.000000 39 H 3.206391 4.744474 2.431737 0.000000 40 H 4.945117 6.147867 6.083874 4.957019 0.000000 41 H 4.553717 6.319081 4.792307 2.498937 4.304749 42 H 6.468391 7.230285 4.530650 5.379828 4.749971 43 H 6.824717 5.582044 6.726642 8.407059 9.393803 44 H 7.344632 8.397322 3.695711 4.728302 7.239850 45 H 8.044798 6.774680 7.494935 9.373514 11.223230 46 H 5.568700 4.953096 4.426500 6.084743 9.539640 47 H 9.784063 8.576052 8.855151 10.816789 13.327650 48 H 7.891458 7.240352 6.482519 8.147977 11.964904 41 42 43 44 45 41 H 0.000000 42 H 6.270204 0.000000 43 H 10.538550 7.691856 0.000000 44 H 5.900401 4.174195 9.359157 0.000000 45 H 11.714886 9.230607 2.256956 10.077158 0.000000 46 H 8.548096 8.031415 4.806122 7.457571 4.302994 47 H 13.267261 11.111933 4.707958 11.229796 2.452759 48 H 10.590148 10.157792 6.355350 8.966610 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1373195828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2247. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2425 906. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2247. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2433 766. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 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 0.000000685 -0.000003373 -0.000002353 2 9 0.000000458 -0.000002925 -0.000000750 3 9 -0.000000071 0.000000867 -0.000000222 4 8 -0.000000238 0.000001525 0.000000644 5 7 -0.000000245 -0.000001214 0.000003218 6 7 0.000000018 -0.000000218 -0.000001441 7 7 -0.000000427 0.000000281 0.000004146 8 7 -0.000000450 -0.000001498 0.000005952 9 7 -0.000000430 0.000003518 0.000000019 10 6 0.000000021 -0.000000030 0.000000144 11 6 0.000000296 -0.000000542 -0.000001863 12 6 0.000000084 -0.000001608 0.000001443 13 6 0.000000013 0.000000183 -0.000000021 14 6 0.000000207 0.000001124 -0.000003215 15 6 0.000000453 -0.000001014 -0.000002027 16 6 0.000000209 -0.000001263 -0.000000452 17 6 -0.000000381 0.000001873 0.000000288 18 6 0.000000307 -0.000000978 -0.000001643 19 6 0.000000060 -0.000001059 -0.000000629 20 6 -0.000000284 0.000002103 0.000000352 21 6 -0.000000210 -0.000002351 0.000004313 22 6 0.000000571 -0.000002940 -0.000002111 23 6 0.000000028 0.000000642 -0.000000132 24 6 0.000000151 -0.000000108 -0.000001316 25 6 -0.000000639 -0.000000089 0.000005786 26 6 0.000000400 -0.000000937 -0.000001521 27 6 -0.000000128 0.000001750 -0.000000837 28 6 0.000000109 -0.000000024 -0.000001246 29 6 -0.000000181 0.000002668 -0.000000347 30 6 -0.000000105 0.000001785 -0.000000622 31 6 -0.000000464 0.000002734 -0.000000198 32 1 0.000000468 -0.000001662 -0.000002356 33 1 0.000000013 -0.000001669 0.000001597 34 1 0.000000233 -0.000002927 0.000001009 35 1 0.000000016 0.000002282 -0.000002744 36 1 0.000000167 0.000001547 -0.000003263 37 1 0.000000406 0.000000743 -0.000004571 38 1 -0.000000434 0.000001687 0.000001983 39 1 -0.000000441 0.000002996 0.000000734 40 1 0.000000393 -0.000002214 -0.000000865 41 1 -0.000000488 0.000003427 0.000000609 42 1 -0.000000005 -0.000003670 0.000003929 43 1 0.000000767 -0.000003896 -0.000002342 44 1 -0.000000881 0.000001092 0.000006783 45 1 0.000000512 -0.000002378 -0.000001936 46 1 -0.000000235 0.000002406 -0.000000601 47 1 0.000000214 -0.000000728 -0.000001338 48 1 -0.000000519 0.000004081 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006783 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000028 Search for a local minimum. Step number 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= -3.37D-11 DEPred=-1.23D-12 R= 2.73D+01 Trust test= 2.73D+01 RLast= 1.21D-05 DXMaxT set to 9.40D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00239 0.00322 0.00342 0.00526 Eigenvalues --- 0.00724 0.00960 0.01391 0.01420 0.01469 Eigenvalues --- 0.01717 0.01740 0.01879 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02117 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02189 Eigenvalues --- 0.02197 0.02227 0.02234 0.02245 0.02402 Eigenvalues --- 0.02443 0.02568 0.02895 0.03757 0.04097 Eigenvalues --- 0.04786 0.04917 0.05258 0.05506 0.05589 Eigenvalues --- 0.05618 0.05730 0.05886 0.06084 0.07000 Eigenvalues --- 0.07904 0.08207 0.08281 0.09416 0.12698 Eigenvalues --- 0.14431 0.15423 0.15756 0.15955 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16006 0.16011 Eigenvalues --- 0.16016 0.16069 0.16138 0.16190 0.17123 Eigenvalues --- 0.17878 0.18961 0.19728 0.20448 0.21987 Eigenvalues --- 0.22406 0.22732 0.23042 0.23791 0.23975 Eigenvalues --- 0.24078 0.24302 0.24797 0.24987 0.25004 Eigenvalues --- 0.25115 0.25531 0.25750 0.25867 0.26262 Eigenvalues --- 0.26623 0.27380 0.28502 0.28825 0.30301 Eigenvalues --- 0.30984 0.31785 0.32879 0.34303 0.34431 Eigenvalues --- 0.34538 0.34671 0.34678 0.34848 0.35090 Eigenvalues --- 0.35285 0.35435 0.35462 0.35533 0.35539 Eigenvalues --- 0.35630 0.35651 0.35721 0.35914 0.36108 Eigenvalues --- 0.36213 0.40676 0.41016 0.41204 0.41268 Eigenvalues --- 0.41966 0.42491 0.44119 0.44174 0.45049 Eigenvalues --- 0.45660 0.46154 0.46409 0.46819 0.47090 Eigenvalues --- 0.47251 0.48109 0.48450 0.49281 0.50630 Eigenvalues --- 0.51242 0.53014 0.53688 0.54647 0.59384 Eigenvalues --- 0.63086 0.63795 1.25693 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.84961936D-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= 4.06875775D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33793 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 0.00000 0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 -0.00000 0.00000 0.00000 0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 0.00000 0.00000 0.00000 0.00000 2.20724 A48 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A55 2.14359 0.00000 0.00000 0.00000 0.00000 2.14359 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A59 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A60 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A61 2.08414 -0.00000 0.00000 -0.00000 -0.00000 2.08414 A62 2.13039 0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08916 0.00000 0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 -0.00000 0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A73 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A74 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A75 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A77 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A78 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A79 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.08924 0.00000 0.00000 -0.00000 -0.00000 2.08924 A82 2.09637 -0.00000 0.00000 0.00000 0.00000 2.09637 A83 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14151 -0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00674 D2 3.11219 -0.00000 0.00000 -0.00000 -0.00000 3.11219 D3 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00332 D4 3.13703 0.00000 0.00000 0.00001 0.00001 3.13703 D5 -2.79976 -0.00000 0.00000 -0.00000 -0.00000 -2.79976 D6 -0.72222 0.00000 0.00000 -0.00000 -0.00000 -0.72222 D7 1.40197 -0.00000 0.00000 -0.00000 -0.00000 1.40197 D8 3.12296 0.00000 0.00000 0.00000 0.00000 3.12296 D9 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00229 D10 -0.98722 -0.00000 0.00000 0.00000 0.00000 -0.98722 D11 1.10410 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0.00000 0.00000 0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000181 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.183387D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778974 2.571630 2 9 0 -3.577950 -1.141524 1.742140 3 9 0 -7.049226 -1.128224 -1.422021 4 8 0 -0.882561 0.275578 -1.279002 5 7 0 -2.123218 2.064602 0.713486 6 7 0 1.551766 -1.020311 0.239907 7 7 0 -1.800097 2.771365 -0.406087 8 7 0 -3.448388 3.818614 0.736213 9 7 0 8.669027 0.995257 -1.657397 10 6 0 -1.573940 -0.217080 -0.145682 11 6 0 -0.893070 -1.575057 0.259510 12 6 0 -1.444149 0.809582 1.015613 13 6 0 -3.058589 -0.466746 -0.481632 14 6 0 -0.817747 -2.545991 -0.933343 15 6 0 0.480078 -1.401032 0.869803 16 6 0 -3.987631 -0.912012 0.464222 17 6 0 -3.547645 -0.258115 -1.777350 18 6 0 2.666310 -0.991910 1.061877 19 6 0 -5.326999 -1.141922 0.182990 20 6 0 -4.884464 -0.474669 -2.111947 21 6 0 -3.106095 2.705558 1.374899 22 6 0 2.426610 -1.372714 2.361094 23 6 0 -5.751809 -0.913173 -1.120118 24 6 0 3.961476 -0.571615 0.496734 25 6 0 -2.626068 3.808179 -0.345817 26 6 0 5.140295 -0.573756 1.265524 27 6 0 4.034164 -0.154690 -0.844838 28 6 0 6.350456 -0.172456 0.718021 29 6 0 5.239566 0.248583 -1.403866 30 6 0 6.409260 0.243012 -0.624699 31 6 0 7.655315 0.657679 -1.194227 32 1 0 -1.532362 -2.017113 1.027982 33 1 0 -0.385843 1.023951 1.176964 34 1 0 -1.875794 0.421030 1.936861 35 1 0 -0.169074 -2.144326 -1.712793 36 1 0 -1.810881 -2.717468 -1.355354 37 1 0 -0.414383 -3.507627 -0.605141 38 1 0 -1.073540 1.232819 -1.346128 39 1 0 -2.850977 0.076220 -2.536227 40 1 0 -6.007231 -1.485297 0.952579 41 1 0 -5.250240 -0.309646 -3.118745 42 1 0 -3.528007 2.336165 2.298733 43 1 0 3.116161 -1.435549 3.189720 44 1 0 -2.627396 4.577365 -1.105650 45 1 0 5.118951 -0.893903 2.301303 46 1 0 3.130184 -0.150647 -1.441441 47 1 0 7.251166 -0.179644 1.321753 48 1 0 5.281555 0.568446 -2.439274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799378 4.697004 0.000000 4 O 4.664953 4.289592 6.326047 0.000000 5 N 5.154166 3.667917 6.246606 2.951244 0.000000 6 N 2.575284 5.346530 8.760749 3.148391 4.821460 7 N 6.012504 4.804825 6.617573 2.798715 1.362852 8 N 7.242324 5.062770 6.488082 4.816395 2.198443 9 N 9.384058 12.888410 15.862788 9.586133 11.101222 10 C 3.910524 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397301 2.406653 3.868652 12 C 3.741725 2.981235 6.412024 2.421941 1.458592 13 C 5.065703 2.381223 4.152959 2.433504 2.951431 14 C 3.921360 4.092610 6.409384 2.843402 5.066938 15 C 1.766359 4.158834 7.875107 3.047158 4.337303 16 C 5.270366 1.361466 3.602502 3.753753 3.521136 17 C 6.310495 3.628793 3.625523 2.763304 3.691649 18 C 2.552493 6.282987 10.028957 4.436297 5.692383 19 C 6.574144 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696323 21 C 6.043649 3.893271 6.170002 4.229905 1.346974 22 C 1.723820 6.040802 10.206037 5.188234 5.935544 23 C 7.539401 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662818 11.190487 5.228353 6.634766 25 C 7.157136 5.455750 6.714955 4.048446 2.101200 26 C 4.722809 8.749704 12.494590 6.593238 7.747536 27 C 5.000041 8.100035 11.141025 4.954575 6.728074 28 C 6.100675 10.028018 13.603116 7.517006 8.763995 29 C 6.319860 9.464583 12.365692 6.123460 7.873481 30 C 6.794617 10.356796 13.551637 7.321191 8.826784 31 C 8.221954 11.749282 14.814347 8.546843 10.061735 32 H 2.777719 2.336901 6.101511 3.316753 4.136232 33 H 3.335426 3.898494 7.469087 2.615064 2.077556 34 H 3.494965 2.318799 6.359771 3.368894 2.063781 35 H 4.400178 4.956068 6.960856 2.559917 5.236467 36 H 4.789073 3.898795 5.474523 3.134635 5.219756 37 H 3.803969 4.595250 7.095773 3.871166 5.975670 38 H 5.272437 4.631088 6.425661 0.978411 2.456766 39 H 6.527216 4.507307 4.507487 2.344145 3.878650 40 H 6.968906 2.577400 2.617628 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486466 42 H 5.952777 3.522302 6.184253 4.903528 2.135459 43 H 2.455541 6.855148 11.166812 6.235961 6.770073 44 H 8.088960 6.459037 7.225401 4.645414 3.142838 45 H 4.451579 8.718375 12.727238 7.085508 7.982665 46 H 4.934779 7.491067 10.226262 4.038587 6.095021 47 H 6.796707 10.879875 14.592098 8.551531 9.658453 48 H 7.142980 9.944800 12.488461 6.279198 8.185905 6 7 8 9 10 6 N 0.000000 7 N 5.101872 0.000000 8 N 6.975891 2.262398 0.000000 9 N 7.636601 10.692188 12.670141 0.000000 10 C 3.250216 3.008282 4.536311 10.424654 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595238 2.448781 3.626198 10.462112 1.555470 13 C 4.699195 3.474892 4.472068 11.876735 1.542523 14 C 3.052673 5.432981 7.086316 10.152023 2.572171 15 C 1.300090 4.923006 6.534171 8.898754 2.579136 16 C 5.544995 4.371500 4.769023 12.974203 2.584728 17 C 5.536630 3.756599 4.790362 12.281384 2.561159 18 C 1.385154 6.022122 7.786959 6.883015 4.476414 19 C 6.880076 5.300931 5.333118 14.277370 3.879280 20 C 6.874155 4.791662 5.348514 13.640543 3.859031 21 C 6.071736 2.209496 1.328148 12.278984 3.633384 22 C 2.321416 6.534197 8.006605 7.792518 4.860433 23 C 7.429896 5.449926 5.580458 14.556486 4.346108 24 C 2.464546 6.722077 8.616121 5.408919 5.583836 25 C 6.411839 1.326968 1.359084 11.713750 4.165301 26 C 3.758835 7.883728 9.661189 4.843265 6.870202 27 C 2.843988 6.541628 8.618321 4.844026 5.651862 28 C 4.896414 8.738490 10.580469 3.518798 7.971451 29 C 4.232251 7.544326 9.633567 3.518949 6.944331 30 C 5.093012 8.592665 10.574036 2.595936 8.010782 31 C 6.490431 9.720785 11.705142 1.164516 9.329727 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968402 2.749477 4.169363 9.488155 2.168208 34 H 4.087210 3.319520 3.931690 11.155343 2.198928 35 H 2.835091 5.341510 7.232439 9.379343 2.853728 36 H 4.090550 5.570325 7.055243 11.122231 2.787721 37 H 3.281249 6.433161 8.042277 10.192720 3.519002 38 H 3.805829 1.943884 4.081958 9.750432 1.947737 39 H 5.319158 3.592443 5.007122 11.589972 2.726087 40 H 7.606744 6.137192 5.892873 15.111508 4.740107 41 H 7.619244 5.362334 5.928734 14.056468 4.728937 42 H 6.427191 3.239001 2.155334 12.892503 4.038886 43 H 3.364692 7.402537 8.758951 7.761294 5.882739 44 H 7.114063 2.106050 2.154574 11.863604 5.001801 45 H 4.121910 8.284768 9.902355 5.642984 7.158256 46 H 2.464681 5.823898 7.985914 5.660257 4.879774 47 H 5.861763 9.675704 11.437193 3.502293 8.946355 48 H 4.859370 7.690025 9.841708 3.502637 7.271549 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934403 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830305 4.512656 17 C 3.595817 3.655861 1.400567 3.660474 4.953406 18 C 3.695003 4.488138 5.952537 4.305198 2.232462 19 C 4.455691 4.424721 2.458307 4.852933 5.853289 20 C 4.771361 4.823557 2.447817 4.713562 6.207036 21 C 4.946234 2.546739 3.675932 6.176025 5.475385 22 C 3.934193 4.642790 6.244139 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200572 6.560046 24 C 4.962841 5.603367 7.088689 5.365096 3.598228 25 C 5.687612 3.498859 4.298896 6.632547 6.185608 26 C 6.198078 6.732829 8.383657 6.650037 4.749590 27 C 5.245442 5.865408 7.108898 5.409916 4.138223 28 C 7.392306 7.861859 9.489779 7.729411 5.999481 29 C 6.610727 7.130263 8.379832 6.687457 5.526620 30 C 7.577020 8.042864 9.495493 7.752640 6.331794 31 C 8.953958 9.365186 10.796290 9.062248 7.744840 32 H 1.093004 2.828098 2.648008 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169463 2.593204 34 H 2.786327 1.089030 2.834830 4.261543 3.163646 35 H 2.176745 4.218482 3.560805 1.090713 2.764722 36 H 2.180657 4.265684 2.717704 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809885 3.776407 39 H 3.791603 3.890058 2.135245 3.685003 4.987909 40 H 5.161690 5.108048 3.433496 5.622501 6.488384 41 H 5.656747 5.729914 3.432546 5.424409 7.066553 42 H 5.137993 2.884323 3.975814 6.451920 5.663322 43 H 4.967850 5.528451 7.248789 5.805890 3.511715 44 H 6.536348 4.482859 5.100822 7.351647 7.021399 45 H 6.385710 6.901387 8.648662 6.959649 4.881139 46 H 4.594427 5.280500 6.270731 4.645643 3.732074 47 H 8.330914 8.756757 10.470228 8.705884 6.895193 48 H 7.071353 7.565017 8.629136 7.012063 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681206 6.871165 0.000000 19 C 1.387753 2.791084 8.042882 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833178 4.349137 6.862209 4.599584 5.043266 22 C 6.704689 7.352603 1.374930 8.057037 8.617794 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956458 7.852174 1.474276 9.311254 9.223084 25 C 4.978978 4.408326 7.282288 5.663760 5.153869 26 C 9.169272 9.210810 2.517325 10.538451 10.578891 27 C 8.163110 7.639640 2.491490 9.469025 9.013871 28 C 10.367613 10.208164 3.789811 11.729837 11.589801 29 C 9.485668 8.809728 3.773640 10.775153 10.174501 30 C 10.517375 10.035920 4.287102 11.845260 11.413816 31 C 11.864762 11.255445 5.718507 13.178611 12.624203 32 H 2.750895 3.876252 4.322157 3.984877 4.845088 33 H 4.150763 4.513165 3.659587 5.485802 5.770650 34 H 2.899229 4.129369 4.836601 4.174890 5.123205 35 H 4.565016 3.869975 4.131133 5.585965 5.018165 36 H 3.362851 3.040205 5.372690 4.148727 3.879368 37 H 4.544101 4.663768 4.312593 5.509220 5.608112 38 H 4.045936 2.920622 4.973368 5.105832 4.245603 39 H 3.357272 1.083061 6.672909 3.874106 2.149085 40 H 2.155442 3.874022 8.688250 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758636 4.831680 7.139710 4.450824 5.403228 43 H 7.626683 8.394310 2.219661 8.967363 9.645774 44 H 5.869242 4.967888 7.983629 6.454355 5.624059 45 H 9.290051 9.599455 2.749769 10.661456 10.941703 46 H 7.407734 6.687136 2.681326 8.668642 8.049171 47 H 11.295233 11.234987 4.663498 12.666215 12.615501 48 H 9.825470 8.892475 4.640288 11.060879 10.224636 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130314 8.900368 0.000000 24 C 7.839745 2.544290 9.852856 0.000000 25 C 2.099300 7.726485 5.714977 7.955389 0.000000 26 C 8.875180 3.033595 11.155466 1.407359 9.061687 27 C 8.005720 3.787586 9.819182 1.406742 7.766083 28 C 9.906605 4.420054 12.263451 2.432184 9.877003 29 C 9.132816 4.971544 11.056243 2.432801 8.698183 30 C 10.030180 5.233263 12.225948 2.812984 9.717270 31 C 11.251763 6.640946 13.499039 4.244403 10.786672 32 H 4.990052 4.226806 4.861765 5.705606 6.084205 33 H 3.204178 3.880213 6.150011 4.680569 3.884507 34 H 2.654903 4.680616 5.113582 6.093688 4.152868 35 H 6.456106 4.891780 5.747515 4.941343 6.583142 36 H 6.208146 5.794538 4.340706 6.430787 6.653403 37 H 7.054753 4.629000 5.956887 5.383534 7.647210 38 H 3.701923 5.725674 5.151948 5.657164 3.169139 39 H 4.719683 7.344118 3.376254 7.485189 4.333127 40 H 5.114509 8.551389 2.165326 10.020865 6.413968 41 H 5.820794 9.491720 2.147167 9.899294 5.615326 42 H 1.080709 7.015492 5.214599 8.233756 3.158159 43 H 7.691477 1.079838 9.873625 2.951799 8.542242 44 H 3.144191 8.541939 6.317292 8.514274 1.081201 45 H 9.025837 2.735240 11.396487 2.167969 9.439393 46 H 7.414908 4.055581 8.920454 2.150531 7.071572 47 H 10.751748 5.077400 13.250591 3.414141 10.781617 48 H 9.458744 5.912897 11.210285 3.415039 8.798234 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543624 8.420741 33 H 5.753148 5.001334 6.857094 6.237556 7.073138 34 H 7.117991 6.557202 8.337205 7.862477 8.673834 35 H 6.287008 4.730666 7.231970 5.922401 7.082218 36 H 7.731970 6.402578 8.796783 7.649092 8.767498 37 H 6.554498 5.575770 7.657491 6.834780 7.786513 38 H 6.978265 5.316494 7.832702 6.389629 7.582379 39 H 8.873342 7.093608 9.763111 8.171220 9.456942 40 H 11.189110 10.287411 12.429441 11.621085 12.635035 41 H 11.280726 9.560063 12.219481 10.643705 11.936064 42 H 9.201881 8.559954 10.313867 9.743592 10.567735 43 H 2.922728 4.331396 4.262085 5.333497 5.311485 44 H 9.617356 8.175375 10.319322 8.984230 10.033897 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391479 3.253425 0.000000 34 H 10.035026 2.624605 1.777895 0.000000 35 H 8.327137 3.063753 4.293677 4.776392 0.000000 36 H 10.051192 2.499672 4.737255 4.548964 1.775327 37 H 9.100376 2.477619 4.869488 4.902228 1.773601 38 H 8.749101 4.050800 2.623462 3.475721 3.515339 39 H 10.607602 4.338707 4.556629 4.591121 3.577914 40 H 13.995224 4.506991 6.160087 4.655284 6.451558 41 H 13.084068 5.825239 6.625251 6.122085 5.582203 42 H 11.835741 4.954638 3.585173 2.555093 6.888365 43 H 6.648648 5.159466 4.729097 5.471394 5.943885 44 H 11.004814 7.017024 4.781385 5.205468 7.182834 45 H 4.589039 6.864613 5.936755 7.126593 6.755719 46 H 4.603403 5.596524 4.538521 6.066264 3.864387 47 H 2.682275 8.978472 7.732626 9.167364 8.253993 48 H 2.681948 8.070715 6.738254 8.390467 6.131579 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018523 4.843076 0.000000 39 H 3.206393 4.744475 2.431735 0.000000 40 H 4.945114 6.147866 6.083874 4.957019 0.000000 41 H 4.553717 6.319082 4.792305 2.498936 4.304749 42 H 6.468391 7.230286 4.530651 5.379829 4.749974 43 H 6.824717 5.582044 6.726641 8.407059 9.393804 44 H 7.344634 8.397323 3.695712 4.728302 7.239852 45 H 8.044819 6.774715 7.494908 9.373504 11.223223 46 H 5.568672 4.953047 4.426552 6.084760 9.539653 47 H 9.784076 8.576074 8.855132 10.816781 13.327645 48 H 7.891436 7.240313 6.482560 8.147991 11.964916 41 42 43 44 45 41 H 0.000000 42 H 6.270205 0.000000 43 H 10.538550 7.691855 0.000000 44 H 5.900401 4.174195 9.359155 0.000000 45 H 11.714879 9.230559 2.256953 10.077103 0.000000 46 H 8.548107 8.031479 4.806124 7.457653 4.302994 47 H 13.267255 11.111901 4.707958 11.229756 2.452758 48 H 10.590157 10.157850 6.355353 8.966688 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1370005597 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 632. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2528 971. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 2862 216. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000672 -0.000003480 -0.000002393 2 9 0.000000470 -0.000002947 -0.000000701 3 9 -0.000000074 0.000000850 -0.000000217 4 8 -0.000000293 0.000001562 0.000000619 5 7 -0.000000113 -0.000001397 0.000003205 6 7 0.000000055 -0.000000175 -0.000001420 7 7 -0.000000500 0.000000229 0.000004265 8 7 -0.000000437 -0.000001463 0.000005774 9 7 -0.000000488 0.000003521 0.000000056 10 6 0.000000029 -0.000000075 0.000000230 11 6 0.000000259 -0.000000455 -0.000001840 12 6 0.000000031 -0.000001571 0.000001418 13 6 0.000000049 0.000000218 -0.000000096 14 6 0.000000227 0.000001093 -0.000003223 15 6 0.000000494 -0.000001031 -0.000001981 16 6 0.000000146 -0.000001242 -0.000000479 17 6 -0.000000402 0.000001851 0.000000288 18 6 0.000000272 -0.000001135 -0.000001690 19 6 0.000000075 -0.000001075 -0.000000598 20 6 -0.000000302 0.000002095 0.000000397 21 6 -0.000000139 -0.000002344 0.000004299 22 6 0.000000586 -0.000002787 -0.000002101 23 6 0.000000065 0.000000691 -0.000000196 24 6 0.000000198 -0.000000112 -0.000001280 25 6 -0.000000733 0.000000063 0.000005835 26 6 0.000000380 -0.000000951 -0.000001522 27 6 -0.000000175 0.000001760 -0.000000845 28 6 0.000000063 -0.000000073 -0.000001158 29 6 -0.000000277 0.000002676 -0.000000392 30 6 -0.000000143 0.000001783 -0.000000572 31 6 -0.000000229 0.000002775 -0.000000332 32 1 0.000000477 -0.000001660 -0.000002351 33 1 0.000000014 -0.000001667 0.000001591 34 1 0.000000239 -0.000002946 0.000001013 35 1 0.000000024 0.000002290 -0.000002749 36 1 0.000000160 0.000001550 -0.000003259 37 1 0.000000406 0.000000745 -0.000004568 38 1 -0.000000410 0.000001692 0.000001985 39 1 -0.000000426 0.000002995 0.000000738 40 1 0.000000392 -0.000002216 -0.000000862 41 1 -0.000000483 0.000003427 0.000000612 42 1 -0.000000010 -0.000003680 0.000003941 43 1 0.000000782 -0.000003851 -0.000002355 44 1 -0.000000884 0.000001090 0.000006780 45 1 0.000000463 -0.000002395 -0.000001927 46 1 -0.000000227 0.000002409 -0.000000598 47 1 0.000000231 -0.000000728 -0.000001332 48 1 -0.000000515 0.000004092 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006780 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000029 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= 0.00D+00 DEPred=-2.18D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00238 0.00308 0.00336 0.00525 Eigenvalues --- 0.00725 0.00960 0.01391 0.01420 0.01470 Eigenvalues --- 0.01717 0.01740 0.01880 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02117 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02234 0.02245 0.02401 Eigenvalues --- 0.02443 0.02569 0.02896 0.03759 0.04130 Eigenvalues --- 0.04790 0.04908 0.05257 0.05505 0.05576 Eigenvalues --- 0.05618 0.05734 0.05900 0.06096 0.07015 Eigenvalues --- 0.07923 0.08205 0.08294 0.09418 0.12704 Eigenvalues --- 0.14428 0.15364 0.15761 0.15950 0.15999 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16017 0.16063 0.16141 0.16199 0.17115 Eigenvalues --- 0.17889 0.18959 0.19682 0.20336 0.21984 Eigenvalues --- 0.22410 0.22740 0.23025 0.23759 0.23971 Eigenvalues --- 0.24074 0.24302 0.24802 0.24980 0.24997 Eigenvalues --- 0.25115 0.25520 0.25755 0.25858 0.26193 Eigenvalues --- 0.26557 0.27424 0.28477 0.28813 0.30305 Eigenvalues --- 0.31011 0.31786 0.32920 0.34297 0.34430 Eigenvalues --- 0.34537 0.34670 0.34678 0.34840 0.35095 Eigenvalues --- 0.35286 0.35436 0.35466 0.35524 0.35538 Eigenvalues --- 0.35630 0.35651 0.35722 0.35916 0.36109 Eigenvalues --- 0.36210 0.40724 0.41031 0.41202 0.41256 Eigenvalues --- 0.41978 0.42491 0.44074 0.44284 0.45068 Eigenvalues --- 0.45680 0.46149 0.46370 0.46807 0.47095 Eigenvalues --- 0.47219 0.48106 0.48478 0.49348 0.50497 Eigenvalues --- 0.51265 0.53027 0.53701 0.54658 0.59331 Eigenvalues --- 0.63051 0.63891 1.25665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-7.09932369D-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= 4.30072102D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003798 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-4.309079D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778965 2.571641 2 9 0 -3.577953 -1.141513 1.742145 3 9 0 -7.049224 -1.128231 -1.422021 4 8 0 -0.882559 0.275568 -1.279002 5 7 0 -2.123217 2.064605 0.713473 6 7 0 1.551766 -1.020311 0.239914 7 7 0 -1.800091 2.771361 -0.406104 8 7 0 -3.448387 3.818617 0.736183 9 7 0 8.669019 0.995273 -1.657398 10 6 0 -1.573940 -0.217083 -0.145679 11 6 0 -0.893071 -1.575057 0.259521 12 6 0 -1.444149 0.809586 1.015609 13 6 0 -3.058588 -0.466750 -0.481631 14 6 0 -0.817748 -2.546000 -0.933325 15 6 0 0.480078 -1.401029 0.869813 16 6 0 -3.987632 -0.912009 0.464225 17 6 0 -3.547642 -0.258127 -1.777350 18 6 0 2.666311 -0.991909 1.061882 19 6 0 -5.327000 -1.141920 0.182992 20 6 0 -4.884461 -0.474683 -2.111948 21 6 0 -3.106096 2.705566 1.374878 22 6 0 2.426611 -1.372706 2.361101 23 6 0 -5.751807 -0.913179 -1.120118 24 6 0 3.961475 -0.571614 0.496736 25 6 0 -2.626063 3.808175 -0.345844 26 6 0 5.140309 -0.573825 1.265504 27 6 0 4.034147 -0.154620 -0.844815 28 6 0 6.350468 -0.172521 0.718000 29 6 0 5.239548 0.248657 -1.403844 30 6 0 6.409256 0.243020 -0.624698 31 6 0 7.655310 0.657691 -1.194227 32 1 0 -1.532362 -2.017108 1.027997 33 1 0 -0.385843 1.023955 1.176961 34 1 0 -1.875796 0.421041 1.936859 35 1 0 -0.169075 -2.144340 -1.712778 36 1 0 -1.810882 -2.717479 -1.355335 37 1 0 -0.414385 -3.507634 -0.605116 38 1 0 -1.073535 1.232809 -1.346134 39 1 0 -2.850972 0.076203 -2.536228 40 1 0 -6.007233 -1.485289 0.952583 41 1 0 -5.250234 -0.309665 -3.118747 42 1 0 -3.528011 2.336178 2.298713 43 1 0 3.116163 -1.435531 3.189728 44 1 0 -2.627388 4.577357 -1.105681 45 1 0 5.118977 -0.894034 2.301264 46 1 0 3.130156 -0.150525 -1.441401 47 1 0 7.251190 -0.179763 1.321715 48 1 0 5.281524 0.568576 -2.439235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466815 0.000000 3 F 8.799382 4.697004 0.000000 4 O 4.664954 4.289592 6.326047 0.000000 5 N 5.154171 3.667918 6.246606 2.951244 0.000000 6 N 2.575284 5.346532 8.760748 3.148388 4.821458 7 N 6.012506 4.804826 6.617576 2.798714 1.362852 8 N 7.242330 5.062770 6.488080 4.816393 2.198443 9 N 9.384057 12.888409 15.862782 9.586126 11.101210 10 C 3.910527 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097536 6.397301 2.406653 3.868652 12 C 3.741729 2.981235 6.412024 2.421941 1.458592 13 C 5.065706 2.381224 4.152959 2.433503 2.951431 14 C 3.921359 4.092610 6.409383 2.843402 5.066938 15 C 1.766359 4.158837 7.875107 3.047157 4.337304 16 C 5.270371 1.361466 3.602502 3.753753 3.521136 17 C 6.310497 3.628793 3.625523 2.763304 3.691649 18 C 2.552492 6.282990 10.028957 4.436295 5.692384 19 C 6.574149 2.343102 2.354211 4.888738 4.563709 20 C 7.453146 4.123792 2.364176 4.155947 4.696323 21 C 6.043656 3.893270 6.170000 4.229903 1.346974 22 C 1.723820 6.040807 10.206040 5.188234 5.935547 23 C 7.539405 3.601434 1.349327 5.014772 5.039436 24 C 3.997842 7.662820 11.190485 5.228349 6.634764 25 C 7.157140 5.455750 6.714955 4.048445 2.101201 26 C 4.722808 8.749717 12.494594 6.593248 7.747571 27 C 5.000041 8.100024 11.141014 4.954551 6.728027 28 C 6.100674 10.028029 13.603118 7.517013 8.764022 29 C 6.319859 9.464573 12.365681 6.123438 7.873436 30 C 6.794616 10.356796 13.551633 7.321184 8.826775 31 C 8.221953 11.749281 14.814342 8.546836 10.061724 32 H 2.777720 2.336903 6.101513 3.316753 4.136232 33 H 3.335429 3.898494 7.469087 2.615065 2.077556 34 H 3.494972 2.318799 6.359771 3.368894 2.063781 35 H 4.400176 4.956068 6.960853 2.559917 5.236466 36 H 4.789073 3.898794 5.474522 3.134636 5.219755 37 H 3.803966 4.595251 7.095772 3.871166 5.975669 38 H 5.272437 4.631089 6.425662 0.978411 2.456765 39 H 6.527216 4.507307 4.507487 2.344144 3.878650 40 H 6.968912 2.577400 2.617629 5.860279 5.267305 41 H 8.409397 5.207377 2.604860 4.775327 5.486466 42 H 5.952786 3.522300 6.184249 4.903527 2.135459 43 H 2.455542 6.855154 11.166815 6.235959 6.770073 44 H 8.088963 6.459037 7.225402 4.645412 3.142838 45 H 4.451578 8.718398 12.727247 7.085528 7.982731 46 H 4.934779 7.491045 10.226244 4.038541 6.094933 47 H 6.796706 10.879892 14.592104 8.551545 9.658501 48 H 7.142980 9.944782 12.488444 6.279165 8.185832 6 7 8 9 10 6 N 0.000000 7 N 5.101869 0.000000 8 N 6.975889 2.262398 0.000000 9 N 7.636601 10.692170 12.670124 0.000000 10 C 3.250214 3.008282 4.536310 10.424649 0.000000 11 C 2.507061 4.489666 5.987367 10.085373 1.572216 12 C 3.595237 2.448780 3.626199 10.462104 1.555470 13 C 4.699193 3.474893 4.472067 11.876730 1.542523 14 C 3.052672 5.432981 7.086315 10.152027 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544995 4.371502 4.769022 12.974199 2.584728 17 C 5.536627 3.756601 4.790359 12.281377 2.561159 18 C 1.385153 6.022120 7.786961 6.883014 4.476414 19 C 6.880076 5.300933 5.333117 14.277366 3.879280 20 C 6.874153 4.791664 5.348512 13.640535 3.859031 21 C 6.071736 2.209496 1.328148 12.278971 3.633383 22 C 2.321416 6.534197 8.006610 7.792516 4.860434 23 C 7.429895 5.449928 5.580456 14.556480 4.346108 24 C 2.464546 6.722072 8.616120 5.408919 5.583834 25 C 6.411836 1.326968 1.359084 11.713730 4.165301 26 C 3.758833 7.883762 9.661233 4.843265 6.870214 27 C 2.843989 6.541572 8.618264 4.844026 5.651843 28 C 4.896413 8.738516 10.580504 3.518798 7.971459 29 C 4.232252 7.544272 9.633511 3.518949 6.944314 30 C 5.093012 8.592652 10.574025 2.595936 8.010778 31 C 6.490431 9.720769 11.705127 1.164516 9.329722 32 H 3.335644 5.005773 6.149146 10.970596 2.149264 33 H 2.968402 2.749476 4.169364 9.488147 2.168208 34 H 4.087211 3.319520 3.931690 11.155337 2.198928 35 H 2.835090 5.341510 7.232437 9.379346 2.853728 36 H 4.090550 5.570326 7.055241 11.122235 2.787722 37 H 3.281249 6.433161 8.042276 10.192728 3.519002 38 H 3.805824 1.943884 4.081957 9.750419 1.947738 39 H 5.319154 3.592444 5.007119 11.589962 2.726087 40 H 7.606744 6.137194 5.892872 15.111505 4.740107 41 H 7.619240 5.362336 5.928732 14.056459 4.728937 42 H 6.427192 3.239001 2.155334 12.892493 4.038885 43 H 3.364692 7.402534 8.758954 7.761291 5.882739 44 H 7.114059 2.106050 2.154574 11.863581 5.001800 45 H 4.121906 8.284834 9.902438 5.642985 7.158277 46 H 2.464684 5.823796 7.985812 5.660257 4.879738 47 H 5.861762 9.675752 11.437256 3.502294 8.946370 48 H 4.859372 7.689939 9.841615 3.502637 7.271522 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901465 2.499323 0.000000 16 C 3.171411 3.120452 1.398579 3.830305 4.512657 17 C 3.595817 3.655861 1.400567 3.660473 4.953405 18 C 3.695002 4.488140 5.952536 4.305197 2.232462 19 C 4.455692 4.424722 2.458307 4.852933 5.853291 20 C 4.771361 4.823557 2.447817 4.713561 6.207035 21 C 4.946234 2.546739 3.675930 6.176024 5.475386 22 C 3.934193 4.642794 6.244141 4.770297 2.452292 23 C 5.093997 5.107364 2.803640 5.200571 6.560047 24 C 4.962840 5.603366 7.088687 5.365095 3.598228 25 C 5.687611 3.498859 4.298895 6.632547 6.185608 26 C 6.198075 6.732856 8.383666 6.650020 4.749589 27 C 5.245443 5.865372 7.108883 5.409937 4.138223 28 C 7.392304 7.861880 9.489785 7.729398 5.999480 29 C 6.610728 7.130231 8.379817 6.687475 5.526620 30 C 7.577020 8.042858 9.495489 7.752643 6.331794 31 C 8.953958 9.365180 10.796284 9.062252 7.744840 32 H 1.093004 2.828098 2.648009 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169464 2.593204 34 H 2.786327 1.089031 2.834830 4.261543 3.163648 35 H 2.176745 4.218481 3.560803 1.090713 2.764721 36 H 2.180658 4.265684 2.717704 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791603 3.890058 2.135245 3.685002 4.987907 40 H 5.161690 5.108049 3.433496 5.622500 6.488386 41 H 5.656747 5.729914 3.432546 5.424407 7.066553 42 H 5.137993 2.884323 3.975811 6.451919 5.663325 43 H 4.967850 5.528453 7.248791 5.805891 3.511715 44 H 6.536347 4.482859 5.100822 7.351647 7.021397 45 H 6.385705 6.901438 8.648679 6.959617 4.881136 46 H 4.594430 5.280434 6.270703 4.645685 3.732076 47 H 8.330911 8.756793 10.470240 8.705862 6.895191 48 H 7.071356 7.564966 8.629113 7.012094 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681207 6.871163 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207001 2.430596 0.000000 21 C 3.833176 4.349135 6.862212 4.599582 5.043264 22 C 6.704692 7.352603 1.374930 8.057041 8.617795 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956458 7.852171 1.474276 9.311254 9.223080 25 C 4.978978 4.408326 7.282288 5.663760 5.153868 26 C 9.169281 9.210815 2.517325 10.538459 10.578895 27 C 8.163098 7.639624 2.491490 9.469014 9.013857 28 C 10.367621 10.208167 3.789811 11.729843 11.589803 29 C 9.485656 8.809713 3.773640 10.775142 10.174486 30 C 10.517373 10.035914 4.287102 11.845258 11.413809 31 C 11.864759 11.255438 5.718506 13.178607 12.624196 32 H 2.750897 3.876253 4.322157 3.984879 4.845090 33 H 4.150763 4.513165 3.659589 5.485802 5.770650 34 H 2.899229 4.129369 4.836604 4.174890 5.123204 35 H 4.565015 3.869972 4.131131 5.585963 5.018163 36 H 3.362850 3.040205 5.372689 4.148726 3.879367 37 H 4.544101 4.663767 4.312591 5.509220 5.608111 38 H 4.045937 2.920624 4.973364 5.105833 4.245604 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688252 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758633 4.831677 7.139715 4.450821 5.403224 43 H 7.626687 8.394310 2.219661 8.967367 9.645775 44 H 5.869242 4.967888 7.983627 6.454356 5.624060 45 H 9.290068 9.599467 2.749767 10.661471 10.941712 46 H 7.407711 6.687109 2.681326 8.668622 8.049149 47 H 11.295246 11.234995 4.663497 12.666226 12.615507 48 H 9.825450 8.892452 4.640288 11.060862 10.224615 21 22 23 24 25 21 C 0.000000 22 C 6.943759 0.000000 23 C 5.130312 8.900370 0.000000 24 C 7.839745 2.544290 9.852854 0.000000 25 C 2.099300 7.726487 5.714977 7.955385 0.000000 26 C 8.875222 3.033595 11.155472 1.407358 9.061727 27 C 8.005671 3.787585 9.819170 1.406742 7.766023 28 C 9.906638 4.420054 12.263454 2.432184 9.877034 29 C 9.132768 4.971543 11.056231 2.432801 8.698124 30 C 10.030172 5.233261 12.225944 2.812983 9.717257 31 C 11.251753 6.640945 13.499033 4.244403 10.786655 32 H 4.990051 4.226807 4.861766 5.705606 6.084205 33 H 3.204179 3.880216 6.150011 4.680569 3.884508 34 H 2.654904 4.680621 5.113581 6.093689 4.152868 35 H 6.456105 4.891778 5.747513 4.941342 6.583140 36 H 6.208144 5.794537 4.340705 6.430786 6.653402 37 H 7.054752 4.628998 5.956887 5.383534 7.647209 38 H 3.701921 5.725672 5.151949 5.657158 3.169138 39 H 4.719680 7.344117 3.376254 7.485183 4.333127 40 H 5.114508 8.551394 2.165327 10.020865 6.413968 41 H 5.820791 9.491720 2.147166 9.899289 5.615326 42 H 1.080709 7.015500 5.214595 8.233758 3.158159 43 H 7.691481 1.079839 9.873628 2.951798 8.542241 44 H 3.144191 8.541940 6.317292 8.514268 1.081201 45 H 9.025915 2.735241 11.396498 2.167968 9.439470 46 H 7.414818 4.055580 8.920434 2.150531 7.071464 47 H 10.751805 5.077400 13.250599 3.414141 10.781675 48 H 9.458665 5.912895 11.210266 3.415039 8.798137 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831107 6.161356 8.101704 7.543627 8.420741 33 H 5.753181 5.001292 6.857119 6.237520 7.073133 34 H 7.118019 6.557173 8.337227 7.862450 8.673831 35 H 6.286989 4.730689 7.231956 5.922421 7.082220 36 H 7.731954 6.402596 8.796770 7.649109 8.767500 37 H 6.554470 5.575804 7.657470 6.834811 7.786518 38 H 6.978283 5.316455 7.832715 6.389593 7.582368 39 H 8.873346 7.093590 9.763112 8.171202 9.456933 40 H 11.189119 10.287401 12.429447 11.621075 12.635033 41 H 11.280728 9.560049 12.219482 10.643690 11.936057 42 H 9.201924 8.559911 10.313902 9.743549 10.567730 43 H 2.922728 4.331393 4.262084 5.333493 5.311482 44 H 9.617396 8.175311 10.319354 8.984165 10.033881 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402114 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391473 3.253424 0.000000 34 H 10.035022 2.624604 1.777895 0.000000 35 H 8.327140 3.063753 4.293678 4.776392 0.000000 36 H 10.051194 2.499673 4.737256 4.548963 1.775327 37 H 9.100382 2.477619 4.869488 4.902229 1.773601 38 H 8.749089 4.050800 2.623461 3.475720 3.515339 39 H 10.607594 4.338707 4.556629 4.591120 3.577912 40 H 13.995221 4.506993 6.160088 4.655284 6.451557 41 H 13.084060 5.825240 6.625251 6.122085 5.582201 42 H 11.835734 4.954638 3.585174 2.555093 6.888363 43 H 6.648645 5.159467 4.729096 5.471398 5.943884 44 H 11.004794 7.017024 4.781385 5.205469 7.182832 45 H 4.589039 6.864606 5.936816 7.126645 6.755685 46 H 4.603403 5.596529 4.538444 6.066208 3.864436 47 H 2.682275 8.978468 7.732668 9.167400 8.253970 48 H 2.681948 8.070719 6.738196 8.390423 6.131613 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206393 4.744474 2.431737 0.000000 40 H 4.945113 6.147866 6.083875 4.957019 0.000000 41 H 4.553717 6.319081 4.792307 2.498937 4.304749 42 H 6.468389 7.230285 4.530650 5.379826 4.749971 43 H 6.824717 5.582045 6.726637 8.407057 9.393809 44 H 7.344633 8.397322 3.695711 4.728302 7.239853 45 H 8.044788 6.774662 7.494943 9.373514 11.223238 46 H 5.568709 4.953113 4.426478 6.084730 9.539635 47 H 9.784055 8.576038 8.855157 10.816788 13.327656 48 H 7.891465 7.240363 6.482503 8.147965 11.964900 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538550 7.691862 0.000000 44 H 5.900402 4.174195 9.359153 0.000000 45 H 11.714886 9.230638 2.256956 10.077181 0.000000 46 H 8.548085 8.031397 4.806121 7.457539 4.302994 47 H 13.267260 11.111960 4.707958 11.229815 2.452759 48 H 10.590136 10.157779 6.355349 8.966581 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690226 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1372470990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2530. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2350 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2530. Iteration 1 A^-1*A deviation from orthogonality is 4.57D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 -0.000003373 -0.000002370 2 9 0.000000425 -0.000002903 -0.000000953 3 9 -0.000000142 0.000000851 -0.000000250 4 8 -0.000000222 0.000001576 0.000000634 5 7 -0.000000424 -0.000001220 0.000003500 6 7 0.000000292 -0.000000124 -0.000001531 7 7 -0.000000370 0.000000374 0.000003867 8 7 -0.000000371 -0.000001794 0.000006026 9 7 -0.000000502 0.000003500 0.000000050 10 6 -0.000000063 -0.000000057 -0.000000012 11 6 0.000000226 -0.000000542 -0.000001881 12 6 0.000000106 -0.000001762 0.000001503 13 6 -0.000000129 0.000000149 0.000000104 14 6 0.000000201 0.000001141 -0.000003200 15 6 0.000000271 -0.000001143 -0.000001827 16 6 0.000000281 -0.000001238 -0.000000420 17 6 -0.000000133 0.000001876 0.000000453 18 6 0.000000396 -0.000000979 -0.000001666 19 6 0.000000302 -0.000001063 -0.000000435 20 6 -0.000000261 0.000002156 0.000000183 21 6 -0.000000344 -0.000002214 0.000004408 22 6 0.000000560 -0.000002910 -0.000002195 23 6 -0.000000169 0.000000592 -0.000000053 24 6 0.000000125 -0.000000085 -0.000001347 25 6 -0.000000639 0.000000107 0.000005749 26 6 0.000000142 -0.000000981 -0.000001495 27 6 -0.000000131 0.000001684 -0.000000665 28 6 0.000000134 -0.000000084 -0.000000942 29 6 -0.000000470 0.000002640 -0.000000517 30 6 -0.000000262 0.000001775 -0.000000657 31 6 0.000000008 0.000002866 -0.000000398 32 1 0.000000471 -0.000001636 -0.000002364 33 1 0.000000065 -0.000001644 0.000001600 34 1 0.000000239 -0.000002918 0.000001007 35 1 0.000000017 0.000002275 -0.000002753 36 1 0.000000185 0.000001555 -0.000003248 37 1 0.000000411 0.000000748 -0.000004565 38 1 -0.000000442 0.000001634 0.000002005 39 1 -0.000000452 0.000003004 0.000000693 40 1 0.000000364 -0.000002214 -0.000000891 41 1 -0.000000513 0.000003439 0.000000543 42 1 0.000000090 -0.000003645 0.000003775 43 1 0.000000698 -0.000003906 -0.000002352 44 1 -0.000000865 0.000001058 0.000006793 45 1 0.000000570 -0.000002321 -0.000001978 46 1 -0.000000192 0.000002386 -0.000000604 47 1 0.000000295 -0.000000695 -0.000001310 48 1 -0.000000474 0.000004067 -0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006793 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000061 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 DE= 2.73D-12 DEPred=-4.31D-12 R=-6.33D-01 Trust test=-6.33D-01 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00026 0.00239 0.00310 0.00335 0.00531 Eigenvalues --- 0.00723 0.00960 0.01395 0.01408 0.01467 Eigenvalues --- 0.01731 0.01741 0.01881 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02117 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02246 0.02402 Eigenvalues --- 0.02443 0.02584 0.02897 0.03757 0.04298 Eigenvalues --- 0.04798 0.04955 0.05284 0.05507 0.05617 Eigenvalues --- 0.05639 0.05793 0.05869 0.06159 0.07046 Eigenvalues --- 0.07927 0.08209 0.08316 0.09422 0.12733 Eigenvalues --- 0.14587 0.15374 0.15847 0.15954 0.16000 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16020 0.16069 0.16145 0.16259 0.17110 Eigenvalues --- 0.17878 0.18980 0.19779 0.20418 0.21984 Eigenvalues --- 0.22413 0.22724 0.23106 0.23882 0.23997 Eigenvalues --- 0.24103 0.24306 0.24800 0.24992 0.25008 Eigenvalues --- 0.25134 0.25537 0.25762 0.25912 0.26366 Eigenvalues --- 0.26617 0.27463 0.28479 0.28833 0.30412 Eigenvalues --- 0.31121 0.31900 0.32946 0.34337 0.34430 Eigenvalues --- 0.34539 0.34670 0.34686 0.34866 0.35097 Eigenvalues --- 0.35298 0.35435 0.35478 0.35536 0.35547 Eigenvalues --- 0.35636 0.35654 0.35789 0.35911 0.36130 Eigenvalues --- 0.36246 0.40757 0.41166 0.41234 0.41266 Eigenvalues --- 0.41971 0.42506 0.44156 0.44334 0.45159 Eigenvalues --- 0.45727 0.46160 0.46399 0.46825 0.47105 Eigenvalues --- 0.47227 0.48130 0.48545 0.49357 0.51093 Eigenvalues --- 0.51288 0.53221 0.53724 0.54668 0.59388 Eigenvalues --- 0.63152 0.64115 1.25867 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-5.82850666D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14241 0.85759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 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-0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D98 -0.00206 0.00000 -0.00000 0.00000 -0.00000 -0.00206 D99 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D100 3.13818 0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 -0.00000 0.00000 -0.00000 -3.13941 D102 0.00554 -0.00000 -0.00001 0.00000 -0.00001 0.00554 D103 0.00169 0.00000 -0.00000 0.00000 -0.00000 0.00168 D104 -3.13655 -0.00000 -0.00001 0.00000 -0.00001 -3.13656 D105 3.13986 0.00000 0.00000 -0.00000 0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D108 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 -0.00000 0.00001 -0.00000 0.00001 3.13729 D112 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D113 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000225 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.713737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778967 2.571634 2 9 0 -3.577952 -1.141526 1.742139 3 9 0 -7.049224 -1.128226 -1.422027 4 8 0 -0.882560 0.275580 -1.278999 5 7 0 -2.123221 2.064602 0.713487 6 7 0 1.551767 -1.020311 0.239908 7 7 0 -1.800098 2.771366 -0.406085 8 7 0 -3.448393 3.818612 0.736210 9 7 0 8.669028 0.995253 -1.657402 10 6 0 -1.573940 -0.217079 -0.145679 11 6 0 -0.893070 -1.575056 0.259513 12 6 0 -1.444151 0.809582 1.015616 13 6 0 -3.058588 -0.466746 -0.481632 14 6 0 -0.817746 -2.545991 -0.933339 15 6 0 0.480079 -1.401030 0.869806 16 6 0 -3.987632 -0.912013 0.464220 17 6 0 -3.547643 -0.258115 -1.777350 18 6 0 2.666311 -0.991907 1.061878 19 6 0 -5.326999 -1.141924 0.182986 20 6 0 -4.884461 -0.474670 -2.111950 21 6 0 -3.106100 2.705558 1.374897 22 6 0 2.426610 -1.372707 2.361096 23 6 0 -5.751807 -0.913174 -1.120122 24 6 0 3.961477 -0.571615 0.496733 25 6 0 -2.626070 3.808179 -0.345818 26 6 0 5.140298 -0.573765 1.265520 27 6 0 4.034162 -0.154683 -0.844837 28 6 0 6.350459 -0.172466 0.718016 29 6 0 5.239565 0.248588 -1.403866 30 6 0 6.409261 0.243010 -0.624702 31 6 0 7.655316 0.657675 -1.194230 32 1 0 -1.532361 -2.017112 1.027986 33 1 0 -0.385846 1.023952 1.176969 34 1 0 -1.875798 0.421031 1.936863 35 1 0 -0.169074 -2.144326 -1.712790 36 1 0 -1.810880 -2.717469 -1.355350 37 1 0 -0.414382 -3.507626 -0.605136 38 1 0 -1.073538 1.232820 -1.346125 39 1 0 -2.850973 0.076221 -2.536226 40 1 0 -6.007232 -1.485299 0.952574 41 1 0 -5.250235 -0.309646 -3.118748 42 1 0 -3.528013 2.336164 2.298731 43 1 0 3.116162 -1.435538 3.189723 44 1 0 -2.627398 4.577364 -1.105651 45 1 0 5.118955 -0.893918 2.301297 46 1 0 3.130181 -0.150634 -1.441438 47 1 0 7.251170 -0.179661 1.321746 48 1 0 5.281552 0.568457 -2.439272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466812 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664951 4.289592 6.326047 0.000000 5 N 5.154164 3.667918 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760749 3.148390 4.821462 7 N 6.012500 4.804826 6.617573 2.798714 1.362852 8 N 7.242322 5.062771 6.488080 4.816394 2.198443 9 N 9.384058 12.888414 15.862786 9.586133 11.101227 10 C 3.910523 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397301 2.406653 3.868652 12 C 3.741723 2.981236 6.412023 2.421941 1.458592 13 C 5.065703 2.381224 4.152959 2.433503 2.951431 14 C 3.921361 4.092608 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875107 3.047156 4.337304 16 C 5.270369 1.361466 3.602502 3.753753 3.521136 17 C 6.310495 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282990 10.028957 4.436295 5.692385 19 C 6.574147 2.343102 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043648 3.893271 6.170000 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188231 5.935543 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997842 7.662821 11.190486 5.228351 6.634770 25 C 7.157133 5.455751 6.714954 4.048445 2.101201 26 C 4.722808 8.749709 12.494590 6.593237 7.747543 27 C 5.000041 8.100037 11.141023 4.954572 6.728073 28 C 6.100675 10.028023 13.603115 7.517005 8.764003 29 C 6.319860 9.464585 12.365689 6.123458 7.873481 30 C 6.794617 10.356800 13.551636 7.321190 8.826789 31 C 8.221954 11.749286 14.814346 8.546842 10.061740 32 H 2.777719 2.336902 6.101513 3.316753 4.136232 33 H 3.335422 3.898494 7.469087 2.615065 2.077556 34 H 3.494965 2.318800 6.359770 3.368894 2.063781 35 H 4.400179 4.956066 6.960852 2.559918 5.236467 36 H 4.789075 3.898792 5.474521 3.134637 5.219755 37 H 3.803972 4.595249 7.095772 3.871166 5.975670 38 H 5.272434 4.631089 6.425661 0.978411 2.456765 39 H 6.527215 4.507307 4.507487 2.344145 3.878649 40 H 6.968910 2.577400 2.617629 5.860279 5.267305 41 H 8.409396 5.207377 2.604860 4.775327 5.486465 42 H 5.952777 3.522302 6.184251 4.903528 2.135459 43 H 2.455541 6.855152 11.166814 6.235958 6.770070 44 H 8.088956 6.459038 7.225400 4.645413 3.142838 45 H 4.451578 8.718381 12.727239 7.085508 7.982675 46 H 4.934780 7.491067 10.226258 4.038581 6.095015 47 H 6.796706 10.879881 14.592099 8.551531 9.658463 48 H 7.142980 9.944801 12.488457 6.279195 8.185903 6 7 8 9 10 6 N 0.000000 7 N 5.101874 0.000000 8 N 6.975894 2.262398 0.000000 9 N 7.636601 10.692191 12.670147 0.000000 10 C 3.250216 3.008282 4.536310 10.424656 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595241 2.448781 3.626198 10.462116 1.555470 13 C 4.699195 3.474892 4.472067 11.876735 1.542523 14 C 3.052671 5.432981 7.086316 10.152022 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544996 4.371501 4.769023 12.974204 2.584728 17 C 5.536628 3.756599 4.790359 12.281382 2.561159 18 C 1.385153 6.022122 7.786961 6.883015 4.476414 19 C 6.880077 5.300932 5.333118 14.277371 3.879280 20 C 6.874154 4.791661 5.348512 13.640540 3.859031 21 C 6.071740 2.209496 1.328148 12.278991 3.633383 22 C 2.321416 6.534194 8.006604 7.792517 4.860432 23 C 7.429896 5.449926 5.580456 14.556484 4.346108 24 C 2.464546 6.722078 8.616125 5.408919 5.583837 25 C 6.411841 1.326968 1.359084 11.713754 4.165301 26 C 3.758835 7.883734 9.661199 4.843265 6.870204 27 C 2.843988 6.541625 8.618319 4.844026 5.651861 28 C 4.896414 8.738496 10.580479 3.518798 7.971453 29 C 4.232251 7.544324 9.633567 3.518949 6.944331 30 C 5.093012 8.592668 10.574042 2.595936 8.010783 31 C 6.490432 9.720788 11.705148 1.164516 9.329728 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968406 2.749477 4.169363 9.488162 2.168208 34 H 4.087214 3.319520 3.931690 11.155349 2.198928 35 H 2.835089 5.341511 7.232438 9.379342 2.853728 36 H 4.090549 5.570325 7.055241 11.122230 2.787722 37 H 3.281247 6.433162 8.042276 10.192718 3.519002 38 H 3.805828 1.943884 4.081957 9.750432 1.947738 39 H 5.319156 3.592442 5.007119 11.589968 2.726087 40 H 7.606745 6.137192 5.892873 15.111509 4.740107 41 H 7.619242 5.362333 5.928731 14.056463 4.728937 42 H 6.427196 3.239001 2.155334 12.892511 4.038885 43 H 3.364692 7.402532 8.758949 7.761293 5.882738 44 H 7.114064 2.106050 2.154574 11.863607 5.001800 45 H 4.121909 8.284776 9.902368 5.642984 7.158258 46 H 2.464682 5.823889 7.985907 5.660257 4.879771 47 H 5.861763 9.675712 11.437207 3.502294 8.946358 48 H 4.859371 7.690021 9.841704 3.502637 7.271548 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830304 4.512657 17 C 3.595817 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488141 5.952537 4.305197 2.232462 19 C 4.455692 4.424722 2.458307 4.852932 5.853291 20 C 4.771361 4.823557 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675931 6.176024 5.475386 22 C 3.934193 4.642790 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603370 7.088689 5.365095 3.598228 25 C 5.687611 3.498859 4.298895 6.632547 6.185608 26 C 6.198077 6.732835 8.383659 6.650034 4.749590 27 C 5.245442 5.865408 7.108897 5.409917 4.138223 28 C 7.392306 7.861865 9.489780 7.729408 5.999481 29 C 6.610727 7.130264 8.379831 6.687457 5.526620 30 C 7.577020 8.042868 9.495493 7.752639 6.331794 31 C 8.953958 9.365191 10.796290 9.062248 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163648 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809887 3.776406 39 H 3.791603 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108049 3.433496 5.622499 6.488386 41 H 5.656748 5.729913 3.432546 5.424408 7.066553 42 H 5.137993 2.884323 3.975813 6.451919 5.663324 43 H 4.967850 5.528450 7.248789 5.805892 3.511715 44 H 6.536347 4.482859 5.100821 7.351647 7.021398 45 H 6.385709 6.901395 8.648664 6.959644 4.881138 46 H 4.594428 5.280497 6.270728 4.645647 3.732075 47 H 8.330913 8.756765 10.470230 8.705880 6.895192 48 H 7.071354 7.565017 8.629133 7.012065 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833178 4.349136 6.862213 4.599583 5.043264 22 C 6.704691 7.352602 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956460 7.852172 1.474276 9.311256 9.223082 25 C 4.978978 4.408324 7.282289 5.663759 5.153867 26 C 9.169275 9.210809 2.517325 10.538453 10.578890 27 C 8.163110 7.639637 2.491490 9.469024 9.013868 28 C 10.367616 10.208163 3.789811 11.729839 11.589800 29 C 9.485668 8.809725 3.773640 10.775152 10.174497 30 C 10.517376 10.035918 4.287102 11.845261 11.413813 31 C 11.864764 11.255443 5.718507 13.178612 12.624200 32 H 2.750896 3.876254 4.322157 3.984879 4.845090 33 H 4.150763 4.513165 3.659590 5.485802 5.770649 34 H 2.899229 4.129369 4.836605 4.174890 5.123204 35 H 4.565014 3.869972 4.131133 5.585962 5.018163 36 H 3.362849 3.040206 5.372690 4.148724 3.879367 37 H 4.544100 4.663768 4.312592 5.509219 5.608112 38 H 4.045937 2.920623 4.973366 5.105832 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758635 4.831678 7.139714 4.450823 5.403225 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869242 4.967886 7.983628 6.454355 5.624057 45 H 9.290054 9.599455 2.749768 10.661460 10.941702 46 H 7.407732 6.687131 2.681326 8.668640 8.049166 47 H 11.295236 11.234986 4.663498 12.666218 12.615500 48 H 9.825469 8.892471 4.640288 11.060877 10.224631 21 22 23 24 25 21 C 0.000000 22 C 6.943754 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839750 2.544290 9.852856 0.000000 25 C 2.099300 7.726483 5.714976 7.955391 0.000000 26 C 8.875190 3.033594 11.155467 1.407359 9.061695 27 C 8.005720 3.787586 9.819180 1.406742 7.766080 28 C 9.906615 4.420054 12.263451 2.432184 9.877011 29 C 9.132817 4.971544 11.056241 2.432801 8.698182 30 C 10.030186 5.233262 12.225947 2.812984 9.717274 31 C 11.251770 6.640946 13.499038 4.244404 10.786676 32 H 4.990051 4.226806 4.861767 5.705606 6.084205 33 H 3.204178 3.880211 6.150010 4.680573 3.884508 34 H 2.654904 4.680618 5.113581 6.093693 4.152868 35 H 6.456106 4.891780 5.747512 4.941342 6.583141 36 H 6.208145 5.794539 4.340704 6.430786 6.653403 37 H 7.054753 4.629001 5.956887 5.383532 7.647209 38 H 3.701922 5.725670 5.151948 5.657163 3.169138 39 H 4.719680 7.344116 3.376254 7.485185 4.333125 40 H 5.114509 8.551392 2.165327 10.020866 6.413968 41 H 5.820791 9.491720 2.147166 9.899291 5.615324 42 H 1.080709 7.015494 5.214597 8.233762 3.158159 43 H 7.691476 1.079839 9.873626 2.951798 8.542238 44 H 3.144191 8.541936 6.317290 8.514275 1.081201 45 H 9.025851 2.735239 11.396489 2.167968 9.439404 46 H 7.414903 4.055581 8.920450 2.150531 7.071563 47 H 10.751761 5.077399 13.250592 3.414141 10.781628 48 H 9.458742 5.912896 11.210281 3.415039 8.798229 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753156 5.001335 6.857102 6.237559 7.073144 34 H 7.118000 6.557204 8.337213 7.862480 8.673840 35 H 6.287004 4.730667 7.231967 5.922402 7.082217 36 H 7.731967 6.402579 8.796780 7.649093 8.767497 37 H 6.554492 5.575772 7.657486 6.834781 7.786511 38 H 6.978266 5.316490 7.832703 6.389626 7.582378 39 H 8.873340 7.093603 9.763108 8.171215 9.456938 40 H 11.189113 10.287411 12.429443 11.621085 12.635036 41 H 11.280724 9.560059 12.219479 10.643700 11.936061 42 H 9.201893 8.559956 10.313879 9.743594 10.567742 43 H 2.922727 4.331395 4.262084 5.333496 5.311483 44 H 9.617363 8.175370 10.319329 8.984227 10.033899 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391486 3.253423 0.000000 34 H 10.035033 2.624604 1.777895 0.000000 35 H 8.327136 3.063753 4.293679 4.776393 0.000000 36 H 10.051191 2.499672 4.737256 4.548963 1.775327 37 H 9.100374 2.477619 4.869488 4.902229 1.773601 38 H 8.749101 4.050800 2.623461 3.475721 3.515340 39 H 10.607599 4.338708 4.556628 4.591120 3.577913 40 H 13.995225 4.506993 6.160088 4.655284 6.451556 41 H 13.084064 5.825241 6.625251 6.122084 5.582201 42 H 11.835750 4.954637 3.585173 2.555093 6.888364 43 H 6.648647 5.159466 4.729093 5.471395 5.943886 44 H 11.004818 7.017024 4.781385 5.205468 7.182833 45 H 4.589039 6.864611 5.936765 7.126603 6.755713 46 H 4.603403 5.596525 4.538519 6.066263 3.864392 47 H 2.682276 8.978471 7.732636 9.167374 8.253989 48 H 2.681948 8.070716 6.738255 8.390468 6.131581 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206395 4.744475 2.431735 0.000000 40 H 4.945111 6.147865 6.083874 4.957019 0.000000 41 H 4.553718 6.319082 4.792305 2.498936 4.304749 42 H 6.468389 7.230286 4.530650 5.379827 4.749973 43 H 6.824718 5.582047 6.726636 8.407057 9.393808 44 H 7.344634 8.397323 3.695711 4.728300 7.239852 45 H 8.044813 6.774706 7.494910 9.373503 11.223227 46 H 5.568675 4.953053 4.426544 6.084754 9.539651 47 H 9.784072 8.576067 8.855135 10.816780 13.327648 48 H 7.891438 7.240316 6.482555 8.147985 11.964915 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538550 7.691857 0.000000 44 H 5.900399 4.174195 9.359150 0.000000 45 H 11.714878 9.230574 2.256952 10.077113 0.000000 46 H 8.548101 8.031475 4.806124 7.457643 4.302994 47 H 13.267254 11.111916 4.707957 11.229766 2.452759 48 H 10.590151 10.157850 6.355352 8.966681 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1369886016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 843. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3491 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 843. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1430 429. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000003401 -0.000002374 2 9 0.000000467 -0.000002931 -0.000000759 3 9 -0.000000079 0.000000856 -0.000000219 4 8 -0.000000264 0.000001557 0.000000617 5 7 -0.000000135 -0.000001252 0.000003117 6 7 0.000000132 -0.000000167 -0.000001469 7 7 -0.000000522 0.000000177 0.000004318 8 7 -0.000000498 -0.000001404 0.000005836 9 7 -0.000000470 0.000003513 0.000000040 10 6 0.000000040 -0.000000034 0.000000168 11 6 0.000000263 -0.000000496 -0.000001855 12 6 0.000000003 -0.000001523 0.000001460 13 6 0.000000018 0.000000182 -0.000000025 14 6 0.000000216 0.000001112 -0.000003215 15 6 0.000000407 -0.000001070 -0.000001937 16 6 0.000000157 -0.000001260 -0.000000462 17 6 -0.000000364 0.000001863 0.000000296 18 6 0.000000291 -0.000001039 -0.000001664 19 6 0.000000125 -0.000001067 -0.000000564 20 6 -0.000000310 0.000002098 0.000000361 21 6 -0.000000117 -0.000002468 0.000004347 22 6 0.000000589 -0.000002881 -0.000002135 23 6 0.000000021 0.000000666 -0.000000182 24 6 0.000000164 -0.000000104 -0.000001297 25 6 -0.000000633 -0.000000006 0.000005775 26 6 0.000000350 -0.000000954 -0.000001517 27 6 -0.000000152 0.000001741 -0.000000795 28 6 0.000000102 -0.000000071 -0.000001117 29 6 -0.000000311 0.000002678 -0.000000433 30 6 -0.000000185 0.000001765 -0.000000570 31 6 -0.000000223 0.000002797 -0.000000318 32 1 0.000000464 -0.000001654 -0.000002359 33 1 0.000000010 -0.000001676 0.000001596 34 1 0.000000250 -0.000002939 0.000001005 35 1 0.000000023 0.000002284 -0.000002754 36 1 0.000000164 0.000001551 -0.000003258 37 1 0.000000408 0.000000746 -0.000004565 38 1 -0.000000412 0.000001662 0.000001987 39 1 -0.000000435 0.000002993 0.000000728 40 1 0.000000384 -0.000002214 -0.000000869 41 1 -0.000000484 0.000003428 0.000000599 42 1 -0.000000011 -0.000003671 0.000003938 43 1 0.000000743 -0.000003882 -0.000002356 44 1 -0.000000885 0.000001099 0.000006775 45 1 0.000000513 -0.000002384 -0.000001958 46 1 -0.000000223 0.000002419 -0.000000598 47 1 0.000000241 -0.000000735 -0.000001340 48 1 -0.000000507 0.000004100 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000025 Search for a local minimum. Step number 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= -1.32D-11 DEPred=-3.71D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00236 0.00268 0.00334 0.00520 Eigenvalues --- 0.00725 0.00961 0.01382 0.01428 0.01471 Eigenvalues --- 0.01731 0.01740 0.01884 0.02001 0.02017 Eigenvalues --- 0.02081 0.02087 0.02109 0.02117 0.02129 Eigenvalues --- 0.02130 0.02141 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02234 0.02246 0.02399 Eigenvalues --- 0.02443 0.02575 0.02894 0.03759 0.04117 Eigenvalues --- 0.04787 0.04894 0.05251 0.05504 0.05568 Eigenvalues --- 0.05619 0.05742 0.05901 0.06129 0.07016 Eigenvalues --- 0.07941 0.08197 0.08315 0.09418 0.12694 Eigenvalues --- 0.14343 0.15285 0.15743 0.15950 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16014 Eigenvalues --- 0.16019 0.16061 0.16143 0.16213 0.17097 Eigenvalues --- 0.17900 0.18932 0.19619 0.20191 0.21980 Eigenvalues --- 0.22412 0.22731 0.22999 0.23776 0.23969 Eigenvalues --- 0.24084 0.24306 0.24806 0.24981 0.24998 Eigenvalues --- 0.25116 0.25529 0.25768 0.25886 0.26197 Eigenvalues --- 0.26502 0.27483 0.28454 0.28794 0.30302 Eigenvalues --- 0.31116 0.31794 0.33251 0.34284 0.34429 Eigenvalues --- 0.34537 0.34678 0.34690 0.34839 0.35099 Eigenvalues --- 0.35309 0.35436 0.35476 0.35525 0.35548 Eigenvalues --- 0.35633 0.35652 0.35741 0.35918 0.36106 Eigenvalues --- 0.36355 0.40696 0.41025 0.41188 0.41310 Eigenvalues --- 0.41992 0.42488 0.43961 0.44299 0.45120 Eigenvalues --- 0.45757 0.46147 0.46335 0.46829 0.47102 Eigenvalues --- 0.47199 0.48125 0.48527 0.49527 0.50408 Eigenvalues --- 0.51257 0.53030 0.53717 0.54659 0.59403 Eigenvalues --- 0.63128 0.63952 1.25603 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-7.12830657D-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: 0.78083 0.21917 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 -0.00000 0.00000 -0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 -0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 -0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 -0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 -0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 -0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 -0.00000 -0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 -0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 0.00000 -0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A28 2.11001 0.00000 -0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 -0.00000 -0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 -0.00000 -0.00000 0.00000 0.00000 2.16133 A42 2.13342 0.00000 0.00000 -0.00000 0.00000 2.13342 A43 2.05963 -0.00000 -0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A45 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 0.00000 -0.00000 0.00000 0.00000 2.20724 A48 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 -0.00000 -0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 0.00000 -0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.720598D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778967 2.571636 2 9 0 -3.577952 -1.141524 1.742140 3 9 0 -7.049224 -1.128228 -1.422026 4 8 0 -0.882560 0.275577 -1.278999 5 7 0 -2.123220 2.064603 0.713483 6 7 0 1.551767 -1.020311 0.239910 7 7 0 -1.800096 2.771364 -0.406090 8 7 0 -3.448390 3.818615 0.736204 9 7 0 8.669025 0.995258 -1.657401 10 6 0 -1.573940 -0.217080 -0.145679 11 6 0 -0.893070 -1.575056 0.259515 12 6 0 -1.444151 0.809583 1.015614 13 6 0 -3.058588 -0.466747 -0.481632 14 6 0 -0.817747 -2.545993 -0.933336 15 6 0 0.480078 -1.401029 0.869808 16 6 0 -3.987632 -0.912013 0.464221 17 6 0 -3.547643 -0.258118 -1.777351 18 6 0 2.666311 -0.991908 1.061880 19 6 0 -5.327000 -1.141924 0.182987 20 6 0 -4.884461 -0.474673 -2.111949 21 6 0 -3.106098 2.705561 1.374893 22 6 0 2.426611 -1.372708 2.361097 23 6 0 -5.751807 -0.913176 -1.120121 24 6 0 3.961476 -0.571615 0.496734 25 6 0 -2.626067 3.808178 -0.345824 26 6 0 5.140301 -0.573779 1.265517 27 6 0 4.034158 -0.154668 -0.844831 28 6 0 6.350461 -0.172479 0.718012 29 6 0 5.239560 0.248605 -1.403861 30 6 0 6.409259 0.243013 -0.624701 31 6 0 7.655314 0.657680 -1.194230 32 1 0 -1.532361 -2.017111 1.027989 33 1 0 -0.385846 1.023953 1.176968 34 1 0 -1.875799 0.421033 1.936862 35 1 0 -0.169074 -2.144329 -1.712787 36 1 0 -1.810881 -2.717471 -1.355346 37 1 0 -0.414383 -3.507628 -0.605131 38 1 0 -1.073537 1.232818 -1.346127 39 1 0 -2.850973 0.076217 -2.536226 40 1 0 -6.007232 -1.485298 0.952576 41 1 0 -5.250235 -0.309651 -3.118748 42 1 0 -3.528012 2.336169 2.298727 43 1 0 3.116162 -1.435538 3.189724 44 1 0 -2.627393 4.577363 -1.105658 45 1 0 5.118961 -0.893945 2.301289 46 1 0 3.130175 -0.150608 -1.441429 47 1 0 7.251175 -0.179685 1.321738 48 1 0 5.281545 0.568486 -2.439263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466813 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664952 4.289592 6.326047 0.000000 5 N 5.154167 3.667919 6.246606 2.951244 0.000000 6 N 2.575284 5.346532 8.760749 3.148389 4.821461 7 N 6.012502 4.804827 6.617574 2.798714 1.362852 8 N 7.242325 5.062773 6.488083 4.816394 2.198443 9 N 9.384058 12.888413 15.862785 9.586131 11.101223 10 C 3.910524 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397301 2.406653 3.868652 12 C 3.741725 2.981236 6.412023 2.421941 1.458592 13 C 5.065704 2.381224 4.152959 2.433504 2.951431 14 C 3.921360 4.092608 6.409382 2.843403 5.066938 15 C 1.766359 4.158836 7.875107 3.047156 4.337304 16 C 5.270370 1.361466 3.602502 3.753753 3.521137 17 C 6.310496 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282990 10.028958 4.436295 5.692385 19 C 6.574147 2.343102 2.354211 4.888738 4.563709 20 C 7.453146 4.123792 2.364176 4.155947 4.696323 21 C 6.043651 3.893273 6.170002 4.229904 1.346974 22 C 1.723820 6.040806 10.206039 5.188232 5.935545 23 C 7.539404 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662820 11.190486 5.228350 6.634768 25 C 7.157136 5.455752 6.714956 4.048445 2.101200 26 C 4.722809 8.749711 12.494591 6.593240 7.747550 27 C 5.000041 8.100033 11.141020 4.954567 6.728062 28 C 6.100675 10.028024 13.603116 7.517007 8.764007 29 C 6.319859 9.464582 12.365687 6.123452 7.873470 30 C 6.794617 10.356799 13.551635 7.321188 8.826785 31 C 8.221954 11.749284 14.814344 8.546840 10.061736 32 H 2.777719 2.336902 6.101513 3.316753 4.136232 33 H 3.335424 3.898494 7.469087 2.615065 2.077556 34 H 3.494968 2.318799 6.359769 3.368894 2.063781 35 H 4.400178 4.956066 6.960853 2.559917 5.236466 36 H 4.789074 3.898792 5.474521 3.134636 5.219755 37 H 3.803970 4.595248 7.095772 3.871166 5.975670 38 H 5.272435 4.631089 6.425662 0.978411 2.456765 39 H 6.527216 4.507307 4.507487 2.344145 3.878649 40 H 6.968910 2.577400 2.617629 5.860279 5.267306 41 H 8.409397 5.207377 2.604860 4.775328 5.486465 42 H 5.952780 3.522304 6.184253 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235959 6.770073 44 H 8.088958 6.459039 7.225403 4.645413 3.142838 45 H 4.451579 8.718385 12.727242 7.085513 7.982689 46 H 4.934779 7.491061 10.226255 4.038571 6.094995 47 H 6.796707 10.879884 14.592100 8.551534 9.658472 48 H 7.142980 9.944795 12.488453 6.279187 8.185885 6 7 8 9 10 6 N 0.000000 7 N 5.101872 0.000000 8 N 6.975892 2.262398 0.000000 9 N 7.636601 10.692185 12.670140 0.000000 10 C 3.250216 3.008282 4.536311 10.424654 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595240 2.448780 3.626198 10.462114 1.555470 13 C 4.699194 3.474892 4.472069 11.876734 1.542523 14 C 3.052672 5.432981 7.086316 10.152023 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544996 4.371501 4.769025 12.974202 2.584728 17 C 5.536628 3.756599 4.790361 12.281381 2.561159 18 C 1.385153 6.022121 7.786961 6.883015 4.476415 19 C 6.880077 5.300933 5.333120 14.277370 3.879280 20 C 6.874154 4.791662 5.348514 13.640539 3.859031 21 C 6.071739 2.209496 1.328148 12.278985 3.633384 22 C 2.321416 6.534196 8.006606 7.792518 4.860433 23 C 7.429896 5.449927 5.580459 14.556483 4.346108 24 C 2.464546 6.722077 8.616123 5.408919 5.583836 25 C 6.411839 1.326968 1.359084 11.713747 4.165301 26 C 3.758834 7.883740 9.661206 4.843266 6.870207 27 C 2.843988 6.541612 8.618305 4.844026 5.651856 28 C 4.896414 8.738501 10.580484 3.518798 7.971454 29 C 4.232251 7.544310 9.633552 3.518949 6.944327 30 C 5.093012 8.592664 10.574036 2.595936 8.010782 31 C 6.490432 9.720782 11.705141 1.164516 9.329727 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968406 2.749477 4.169363 9.488159 2.168208 34 H 4.087214 3.319520 3.931690 11.155347 2.198928 35 H 2.835090 5.341510 7.232439 9.379343 2.853728 36 H 4.090549 5.570325 7.055242 11.122231 2.787721 37 H 3.281248 6.433161 8.042277 10.192720 3.519002 38 H 3.805827 1.943883 4.081957 9.750428 1.947738 39 H 5.319156 3.592442 5.007120 11.589966 2.726087 40 H 7.606745 6.137193 5.892876 15.111508 4.740107 41 H 7.619242 5.362334 5.928733 14.056462 4.728937 42 H 6.427195 3.239001 2.155334 12.892506 4.038886 43 H 3.364692 7.402534 8.758951 7.761294 5.882739 44 H 7.114062 2.106050 2.154574 11.863598 5.001801 45 H 4.121908 8.284790 9.902384 5.642985 7.158263 46 H 2.464682 5.823866 7.985883 5.660257 4.879763 47 H 5.861763 9.675721 11.437217 3.502294 8.946361 48 H 4.859371 7.690000 9.841681 3.502637 7.271541 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830304 4.512657 17 C 3.595817 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488141 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852932 5.853291 20 C 4.771361 4.823557 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642792 6.244140 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603370 7.088688 5.365095 3.598228 25 C 5.687611 3.498859 4.298896 6.632547 6.185608 26 C 6.198077 6.732841 8.383661 6.650031 4.749590 27 C 5.245442 5.865400 7.108893 5.409921 4.138223 28 C 7.392306 7.861869 9.489781 7.729406 5.999481 29 C 6.610727 7.130256 8.379827 6.687461 5.526620 30 C 7.577020 8.042866 9.495492 7.752640 6.331794 31 C 8.953958 9.365189 10.796288 9.062248 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791603 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108049 3.433496 5.622499 6.488386 41 H 5.656748 5.729913 3.432546 5.424408 7.066553 42 H 5.137994 2.884323 3.975814 6.451920 5.663325 43 H 4.967850 5.528452 7.248790 5.805891 3.511715 44 H 6.536347 4.482859 5.100822 7.351647 7.021397 45 H 6.385708 6.901406 8.648668 6.959638 4.881138 46 H 4.594428 5.280482 6.270721 4.645655 3.732074 47 H 8.330913 8.756772 10.470233 8.705876 6.895192 48 H 7.071354 7.565005 8.629128 7.012072 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349137 6.862213 4.599585 5.043266 22 C 6.704691 7.352603 1.374930 8.057040 8.617795 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956460 7.852172 1.474276 9.311255 9.223082 25 C 4.978980 4.408326 7.282288 5.663761 5.153869 26 C 9.169276 9.210811 2.517325 10.538455 10.578892 27 C 8.163107 7.639634 2.491490 9.469021 9.013865 28 C 10.367617 10.208164 3.789811 11.729840 11.589800 29 C 9.485665 8.809722 3.773640 10.775149 10.174494 30 C 10.517375 10.035917 4.287102 11.845260 11.413812 31 C 11.864762 11.255441 5.718507 13.178610 12.624199 32 H 2.750896 3.876254 4.322157 3.984879 4.845090 33 H 4.150763 4.513165 3.659590 5.485802 5.770650 34 H 2.899228 4.129368 4.836606 4.174889 5.123203 35 H 4.565014 3.869973 4.131132 5.585962 5.018163 36 H 3.362849 3.040206 5.372690 4.148724 3.879367 37 H 4.544100 4.663768 4.312592 5.509219 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831679 7.139715 4.450825 5.403226 43 H 7.626686 8.394310 2.219661 8.967366 9.645775 44 H 5.869244 4.967887 7.983627 6.454357 5.624060 45 H 9.290058 9.599458 2.749768 10.661463 10.941706 46 H 7.407727 6.687126 2.681326 8.668635 8.049162 47 H 11.295239 11.234989 4.663498 12.666220 12.615502 48 H 9.825463 8.892466 4.640288 11.060873 10.224627 21 22 23 24 25 21 C 0.000000 22 C 6.943756 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839748 2.544290 9.852855 0.000000 25 C 2.099300 7.726484 5.714978 7.955389 0.000000 26 C 8.875197 3.033595 11.155468 1.407359 9.061701 27 C 8.005707 3.787586 9.819177 1.406742 7.766065 28 C 9.906620 4.420054 12.263452 2.432184 9.877015 29 C 9.132805 4.971544 11.056238 2.432801 8.698166 30 C 10.030182 5.233262 12.225946 2.812984 9.717268 31 C 11.251765 6.640946 13.499036 4.244404 10.786669 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204178 3.880214 6.150010 4.680573 3.884507 34 H 2.654903 4.680621 5.113580 6.093693 4.152868 35 H 6.456106 4.891779 5.747512 4.941342 6.583141 36 H 6.208145 5.794538 4.340704 6.430786 6.653403 37 H 7.054753 4.629000 5.956886 5.383533 7.647209 38 H 3.701922 5.725671 5.151949 5.657161 3.169138 39 H 4.719681 7.344117 3.376254 7.485185 4.333126 40 H 5.114511 8.551393 2.165327 10.020866 6.413970 41 H 5.820793 9.491720 2.147166 9.899291 5.615326 42 H 1.080709 7.015496 5.214598 8.233761 3.158159 43 H 7.691478 1.079839 9.873627 2.951798 8.542240 44 H 3.144191 8.541938 6.317293 8.514272 1.081201 45 H 9.025866 2.735240 11.396492 2.167968 9.439419 46 H 7.414882 4.055581 8.920446 2.150531 7.071539 47 H 10.751771 5.077400 13.250594 3.414141 10.781638 48 H 9.458723 5.912896 11.210277 3.415039 8.798205 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727567 2.459365 2.459096 1.431420 32 H 6.831108 6.161354 8.101706 7.543625 8.420741 33 H 5.753163 5.001325 6.857107 6.237550 7.073142 34 H 7.118006 6.557198 8.337217 7.862474 8.673839 35 H 6.287001 4.730672 7.231964 5.922406 7.082217 36 H 7.731964 6.402583 8.796778 7.649097 8.767497 37 H 6.554487 5.575779 7.657482 6.834788 7.786513 38 H 6.978270 5.316481 7.832705 6.389617 7.582375 39 H 8.873342 7.093600 9.763109 8.171211 9.456937 40 H 11.189115 10.287408 12.429444 11.621082 12.635035 41 H 11.280726 9.560056 12.219480 10.643697 11.936060 42 H 9.201900 8.559945 10.313884 9.743583 10.567739 43 H 2.922728 4.331395 4.262085 5.333496 5.311484 44 H 9.617370 8.175355 10.319333 8.984210 10.033893 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402114 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391483 3.253423 0.000000 34 H 10.035031 2.624604 1.777895 0.000000 35 H 8.327137 3.063753 4.293679 4.776393 0.000000 36 H 10.051191 2.499673 4.737256 4.548963 1.775327 37 H 9.100375 2.477619 4.869488 4.902229 1.773601 38 H 8.749097 4.050800 2.623462 3.475721 3.515340 39 H 10.607597 4.338708 4.556629 4.591120 3.577913 40 H 13.995224 4.506993 6.160087 4.655283 6.451556 41 H 13.084063 5.825241 6.625251 6.122084 5.582201 42 H 11.835745 4.954639 3.585173 2.555093 6.888365 43 H 6.648647 5.159467 4.729095 5.471398 5.943885 44 H 11.004810 7.017024 4.781385 5.205468 7.182832 45 H 4.589039 6.864611 5.936778 7.126615 6.755707 46 H 4.603403 5.596526 4.538502 6.066250 3.864402 47 H 2.682276 8.978470 7.732644 9.167382 8.253985 48 H 2.681948 8.070716 6.738241 8.390458 6.131588 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206394 4.744475 2.431736 0.000000 40 H 4.945111 6.147864 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468390 7.230286 4.530650 5.379827 4.749975 43 H 6.824717 5.582045 6.726637 8.407057 9.393808 44 H 7.344634 8.397322 3.695711 4.728301 7.239855 45 H 8.044808 6.774696 7.494918 9.373506 11.223230 46 H 5.568683 4.953066 4.426527 6.084748 9.539647 47 H 9.784068 8.576060 8.855140 10.816782 13.327650 48 H 7.891444 7.240327 6.482542 8.147980 11.964910 41 42 43 44 45 41 H 0.000000 42 H 6.270203 0.000000 43 H 10.538550 7.691859 0.000000 44 H 5.900401 4.174195 9.359152 0.000000 45 H 11.714881 9.230590 2.256954 10.077128 0.000000 46 H 8.548097 8.031456 4.806123 7.457617 4.302994 47 H 13.267255 11.111926 4.707958 11.229776 2.452759 48 H 10.590147 10.157832 6.355351 8.966655 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690226 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1369647236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1339. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 2315 2057. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000693 -0.000003408 -0.000002416 2 9 0.000000447 -0.000002923 -0.000000821 3 9 -0.000000088 0.000000854 -0.000000225 4 8 -0.000000280 0.000001578 0.000000641 5 7 -0.000000188 -0.000001345 0.000003310 6 7 0.000000158 -0.000000110 -0.000001520 7 7 -0.000000477 0.000000269 0.000004173 8 7 -0.000000426 -0.000001556 0.000005853 9 7 -0.000000377 0.000003552 -0.000000002 10 6 -0.000000001 -0.000000069 0.000000111 11 6 0.000000266 -0.000000505 -0.000001854 12 6 0.000000035 -0.000001631 0.000001458 13 6 -0.000000026 0.000000183 0.000000002 14 6 0.000000217 0.000001128 -0.000003200 15 6 0.000000339 -0.000001126 -0.000001866 16 6 0.000000200 -0.000001241 -0.000000450 17 6 -0.000000266 0.000001864 0.000000378 18 6 0.000000317 -0.000001085 -0.000001663 19 6 0.000000200 -0.000001068 -0.000000517 20 6 -0.000000291 0.000002120 0.000000299 21 6 -0.000000212 -0.000002310 0.000004316 22 6 0.000000580 -0.000002844 -0.000002129 23 6 -0.000000063 0.000000641 -0.000000147 24 6 0.000000160 -0.000000099 -0.000001318 25 6 -0.000000702 0.000000100 0.000005786 26 6 0.000000326 -0.000000955 -0.000001517 27 6 -0.000000102 0.000001747 -0.000000795 28 6 0.000000148 0.000000001 -0.000001285 29 6 -0.000000174 0.000002668 -0.000000355 30 6 -0.000000095 0.000001810 -0.000000645 31 6 -0.000000557 0.000002666 -0.000000156 32 1 0.000000474 -0.000001647 -0.000002358 33 1 0.000000040 -0.000001671 0.000001586 34 1 0.000000251 -0.000002933 0.000001011 35 1 0.000000021 0.000002280 -0.000002755 36 1 0.000000170 0.000001551 -0.000003257 37 1 0.000000412 0.000000742 -0.000004566 38 1 -0.000000422 0.000001655 0.000001985 39 1 -0.000000441 0.000003002 0.000000710 40 1 0.000000372 -0.000002214 -0.000000882 41 1 -0.000000491 0.000003431 0.000000585 42 1 0.000000031 -0.000003669 0.000003883 43 1 0.000000747 -0.000003878 -0.000002341 44 1 -0.000000878 0.000001077 0.000006790 45 1 0.000000495 -0.000002372 -0.000001927 46 1 -0.000000238 0.000002395 -0.000000605 47 1 0.000000212 -0.000000720 -0.000001332 48 1 -0.000000516 0.000004066 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006790 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000024 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 30 DE= 3.46D-11 DEPred=-2.72D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 2.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00237 0.00315 0.00327 0.00532 Eigenvalues --- 0.00716 0.00959 0.01397 0.01416 0.01469 Eigenvalues --- 0.01719 0.01741 0.01884 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02117 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02247 0.02402 Eigenvalues --- 0.02443 0.02579 0.02895 0.03753 0.04271 Eigenvalues --- 0.04791 0.04927 0.05266 0.05506 0.05605 Eigenvalues --- 0.05619 0.05777 0.05894 0.06177 0.07064 Eigenvalues --- 0.07900 0.08225 0.08324 0.09420 0.12739 Eigenvalues --- 0.14474 0.15295 0.15817 0.15951 0.15999 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16015 Eigenvalues --- 0.16019 0.16062 0.16147 0.16264 0.17114 Eigenvalues --- 0.17887 0.18900 0.19665 0.20286 0.21984 Eigenvalues --- 0.22418 0.22745 0.23054 0.23847 0.23982 Eigenvalues --- 0.24092 0.24322 0.24815 0.24990 0.24999 Eigenvalues --- 0.25125 0.25532 0.25774 0.25925 0.26275 Eigenvalues --- 0.26497 0.27468 0.28478 0.28843 0.30350 Eigenvalues --- 0.31045 0.31830 0.32792 0.34304 0.34428 Eigenvalues --- 0.34537 0.34659 0.34684 0.34845 0.35098 Eigenvalues --- 0.35312 0.35436 0.35475 0.35532 0.35541 Eigenvalues --- 0.35634 0.35653 0.35744 0.35916 0.36120 Eigenvalues --- 0.36202 0.40661 0.41107 0.41234 0.41359 Eigenvalues --- 0.41980 0.42498 0.44051 0.44283 0.45089 Eigenvalues --- 0.45754 0.46157 0.46333 0.46808 0.47098 Eigenvalues --- 0.47188 0.48133 0.48545 0.49460 0.50679 Eigenvalues --- 0.51240 0.53083 0.53733 0.54652 0.59192 Eigenvalues --- 0.62988 0.63876 1.25627 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.93516698D-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: 0.46561 0.53439 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 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0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 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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=-1.887214D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778965 2.571636 2 9 0 -3.577953 -1.141526 1.742139 3 9 0 -7.049223 -1.128228 -1.422029 4 8 0 -0.882559 0.275579 -1.278997 5 7 0 -2.123222 2.064602 0.713487 6 7 0 1.551767 -1.020311 0.239909 7 7 0 -1.800097 2.771365 -0.406086 8 7 0 -3.448393 3.818614 0.736208 9 7 0 8.669026 0.995253 -1.657404 10 6 0 -1.573940 -0.217079 -0.145678 11 6 0 -0.893070 -1.575055 0.259515 12 6 0 -1.444153 0.809583 1.015617 13 6 0 -3.058588 -0.466747 -0.481632 14 6 0 -0.817746 -2.545991 -0.933337 15 6 0 0.480079 -1.401029 0.869807 16 6 0 -3.987632 -0.912014 0.464220 17 6 0 -3.547642 -0.258116 -1.777351 18 6 0 2.666311 -0.991907 1.061879 19 6 0 -5.327000 -1.141925 0.182985 20 6 0 -4.884460 -0.474671 -2.111951 21 6 0 -3.106101 2.705559 1.374896 22 6 0 2.426611 -1.372706 2.361097 23 6 0 -5.751806 -0.913176 -1.120124 24 6 0 3.961477 -0.571615 0.496733 25 6 0 -2.626069 3.808179 -0.345819 26 6 0 5.140300 -0.573771 1.265518 27 6 0 4.034161 -0.154677 -0.844835 28 6 0 6.350460 -0.172473 0.718013 29 6 0 5.239563 0.248595 -1.403865 30 6 0 6.409260 0.243010 -0.624702 31 6 0 7.655315 0.657676 -1.194232 32 1 0 -1.532361 -2.017111 1.027988 33 1 0 -0.385847 1.023952 1.176971 34 1 0 -1.875800 0.421032 1.936864 35 1 0 -0.169074 -2.144326 -1.712787 36 1 0 -1.810880 -2.717470 -1.355347 37 1 0 -0.414382 -3.507627 -0.605133 38 1 0 -1.073537 1.232820 -1.346124 39 1 0 -2.850972 0.076221 -2.536226 40 1 0 -6.007232 -1.485301 0.952572 41 1 0 -5.250233 -0.309647 -3.118749 42 1 0 -3.528015 2.336165 2.298729 43 1 0 3.116162 -1.435536 3.189724 44 1 0 -2.627395 4.577364 -1.105653 45 1 0 5.118959 -0.893930 2.301293 46 1 0 3.130178 -0.150623 -1.441434 47 1 0 7.251173 -0.179672 1.321741 48 1 0 5.281548 0.568468 -2.439269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466813 0.000000 3 F 8.799382 4.697004 0.000000 4 O 4.664950 4.289592 6.326047 0.000000 5 N 5.154165 3.667919 6.246606 2.951244 0.000000 6 N 2.575284 5.346533 8.760749 3.148389 4.821463 7 N 6.012500 4.804827 6.617575 2.798714 1.362852 8 N 7.242323 5.062773 6.488082 4.816394 2.198443 9 N 9.384058 12.888414 15.862784 9.586131 11.101227 10 C 3.910523 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741723 2.981236 6.412023 2.421941 1.458592 13 C 5.065704 2.381224 4.152959 2.433504 2.951431 14 C 3.921361 4.092607 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270370 1.361466 3.602502 3.753753 3.521137 17 C 6.310496 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282991 10.028958 4.436294 5.692386 19 C 6.574148 2.343102 2.354211 4.888738 4.563710 20 C 7.453146 4.123792 2.364176 4.155947 4.696322 21 C 6.043649 3.893273 6.170001 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188231 5.935544 23 C 7.539405 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190486 5.228350 6.634770 25 C 7.157133 5.455753 6.714956 4.048445 2.101200 26 C 4.722809 8.749711 12.494591 6.593238 7.747548 27 C 5.000041 8.100036 11.141021 4.954569 6.728070 28 C 6.100675 10.028025 13.603116 7.517005 8.764006 29 C 6.319860 9.464585 12.365687 6.123455 7.873478 30 C 6.794617 10.356801 13.551634 7.321188 8.826789 31 C 8.221954 11.749286 14.814344 8.546841 10.061740 32 H 2.777720 2.336902 6.101514 3.316753 4.136232 33 H 3.335421 3.898494 7.469087 2.615065 2.077556 34 H 3.494967 2.318799 6.359770 3.368894 2.063781 35 H 4.400179 4.956065 6.960851 2.559917 5.236466 36 H 4.789075 3.898790 5.474520 3.134637 5.219755 37 H 3.803972 4.595248 7.095772 3.871166 5.975670 38 H 5.272433 4.631089 6.425662 0.978411 2.456765 39 H 6.527215 4.507307 4.507487 2.344145 3.878648 40 H 6.968911 2.577400 2.617629 5.860279 5.267306 41 H 8.409397 5.207377 2.604860 4.775327 5.486465 42 H 5.952779 3.522304 6.184252 4.903528 2.135459 43 H 2.455541 6.855154 11.166815 6.235957 6.770071 44 H 8.088956 6.459040 7.225402 4.645412 3.142838 45 H 4.451578 8.718385 12.727241 7.085510 7.982682 46 H 4.934779 7.491065 10.226255 4.038576 6.095007 47 H 6.796706 10.879884 14.592099 8.551532 9.658469 48 H 7.142980 9.944799 12.488454 6.279191 8.185897 6 7 8 9 10 6 N 0.000000 7 N 5.101873 0.000000 8 N 6.975894 2.262398 0.000000 9 N 7.636601 10.692189 12.670145 0.000000 10 C 3.250216 3.008282 4.536310 10.424655 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595242 2.448780 3.626198 10.462117 1.555470 13 C 4.699195 3.474892 4.472068 11.876734 1.542523 14 C 3.052671 5.432981 7.086316 10.152021 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544996 4.371502 4.769025 12.974204 2.584728 17 C 5.536628 3.756599 4.790360 12.281380 2.561159 18 C 1.385153 6.022121 7.786962 6.883015 4.476415 19 C 6.880077 5.300933 5.333120 14.277370 3.879280 20 C 6.874153 4.791662 5.348513 13.640538 3.859031 21 C 6.071740 2.209496 1.328148 12.278991 3.633383 22 C 2.321416 6.534194 8.006605 7.792517 4.860433 23 C 7.429896 5.449927 5.580458 14.556483 4.346108 24 C 2.464546 6.722078 8.616125 5.408919 5.583837 25 C 6.411841 1.326968 1.359084 11.713752 4.165301 26 C 3.758835 7.883736 9.661203 4.843265 6.870205 27 C 2.843988 6.541619 8.618314 4.844026 5.651859 28 C 4.896414 8.738498 10.580483 3.518798 7.971454 29 C 4.232251 7.544318 9.633562 3.518949 6.944329 30 C 5.093012 8.592667 10.574041 2.595936 8.010783 31 C 6.490431 9.720786 11.705147 1.164516 9.329728 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968408 2.749477 4.169363 9.488163 2.168208 34 H 4.087216 3.319520 3.931690 11.155351 2.198928 35 H 2.835089 5.341510 7.232438 9.379341 2.853728 36 H 4.090549 5.570326 7.055242 11.122229 2.787722 37 H 3.281246 6.433161 8.042277 10.192718 3.519002 38 H 3.805827 1.943883 4.081957 9.750430 1.947738 39 H 5.319155 3.592442 5.007119 11.589966 2.726087 40 H 7.606745 6.137194 5.892875 15.111509 4.740107 41 H 7.619241 5.362334 5.928732 14.056461 4.728937 42 H 6.427197 3.239001 2.155334 12.892512 4.038886 43 H 3.364692 7.402531 8.758950 7.761293 5.882738 44 H 7.114063 2.106050 2.154574 11.863603 5.001801 45 H 4.121909 8.284782 9.902377 5.642984 7.158260 46 H 2.464682 5.823879 7.985897 5.660257 4.879768 47 H 5.861763 9.675717 11.437213 3.502294 8.946359 48 H 4.859371 7.690012 9.841696 3.502637 7.271545 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424722 2.458307 4.852931 5.853291 20 C 4.771362 4.823557 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642791 6.244140 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603372 7.088689 5.365094 3.598228 25 C 5.687611 3.498859 4.298896 6.632547 6.185608 26 C 6.198077 6.732840 8.383660 6.650032 4.749590 27 C 5.245442 5.865406 7.108895 5.409918 4.138223 28 C 7.392306 7.861869 9.489780 7.729407 5.999481 29 C 6.610727 7.130263 8.379829 6.687458 5.526620 30 C 7.577020 8.042869 9.495493 7.752639 6.331794 31 C 8.953958 9.365192 10.796289 9.062247 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163650 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776405 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108049 3.433497 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424408 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663326 43 H 4.967850 5.528451 7.248790 5.805892 3.511715 44 H 6.536347 4.482859 5.100822 7.351647 7.021397 45 H 6.385709 6.901402 8.648666 6.959641 4.881138 46 H 4.594427 5.280492 6.270724 4.645650 3.732075 47 H 8.330913 8.756770 10.470231 8.705877 6.895192 48 H 7.071354 7.565013 8.629130 7.012067 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349136 6.862214 4.599584 5.043265 22 C 6.704692 7.352602 1.374930 8.057041 8.617794 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956460 7.852172 1.474276 9.311256 9.223081 25 C 4.978980 4.408325 7.282288 5.663761 5.153868 26 C 9.169276 9.210810 2.517325 10.538455 10.578890 27 C 8.163109 7.639634 2.491490 9.469023 9.013866 28 C 10.367617 10.208163 3.789811 11.729840 11.589799 29 C 9.485667 8.809723 3.773640 10.775151 10.174494 30 C 10.517376 10.035917 4.287102 11.845261 11.413811 31 C 11.864763 11.255441 5.718507 13.178611 12.624198 32 H 2.750897 3.876255 4.322157 3.984880 4.845091 33 H 4.150763 4.513165 3.659591 5.485802 5.770649 34 H 2.899228 4.129368 4.836607 4.174890 5.123203 35 H 4.565013 3.869972 4.131132 5.585961 5.018162 36 H 3.362847 3.040206 5.372690 4.148723 3.879367 37 H 4.544099 4.663768 4.312591 5.509218 5.608112 38 H 4.045937 2.920623 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758636 4.831678 7.139716 4.450824 5.403225 43 H 7.626686 8.394310 2.219661 8.967367 9.645775 44 H 5.869244 4.967887 7.983627 6.454357 5.624059 45 H 9.290057 9.599456 2.749768 10.661462 10.941704 46 H 7.407730 6.687128 2.681326 8.668637 8.049163 47 H 11.295238 11.234987 4.663498 12.666220 12.615500 48 H 9.825466 8.892468 4.640288 11.060875 10.224627 21 22 23 24 25 21 C 0.000000 22 C 6.943755 0.000000 23 C 5.130313 8.900370 0.000000 24 C 7.839751 2.544290 9.852855 0.000000 25 C 2.099300 7.726483 5.714978 7.955391 0.000000 26 C 8.875195 3.033595 11.155468 1.407359 9.061698 27 C 8.005716 3.787586 9.819178 1.406742 7.766073 28 C 9.906619 4.420054 12.263451 2.432184 9.877013 29 C 9.132814 4.971544 11.056239 2.432801 8.698175 30 C 10.030187 5.233262 12.225946 2.812984 9.717272 31 C 11.251770 6.640946 13.499036 4.244403 10.786674 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204178 3.880212 6.150010 4.680575 3.884508 34 H 2.654903 4.680621 5.113580 6.093695 4.152868 35 H 6.456106 4.891780 5.747511 4.941341 6.583141 36 H 6.208145 5.794539 4.340704 6.430785 6.653403 37 H 7.054753 4.629001 5.956886 5.383532 7.647209 38 H 3.701921 5.725669 5.151949 5.657161 3.169138 39 H 4.719680 7.344116 3.376254 7.485184 4.333125 40 H 5.114511 8.551394 2.165327 10.020867 6.413970 41 H 5.820791 9.491720 2.147166 9.899290 5.615325 42 H 1.080709 7.015497 5.214597 8.233764 3.158159 43 H 7.691478 1.079839 9.873627 2.951798 8.542238 44 H 3.144191 8.541936 6.317293 8.514274 1.081201 45 H 9.025859 2.735240 11.396490 2.167968 9.439411 46 H 7.414895 4.055581 8.920447 2.150531 7.071553 47 H 10.751768 5.077400 13.250593 3.414141 10.781633 48 H 9.458735 5.912896 11.210278 3.415039 8.798219 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753161 5.001333 6.857107 6.237558 7.073145 34 H 7.118005 6.557204 8.337218 7.862480 8.673842 35 H 6.287002 4.730669 7.231965 5.922403 7.082216 36 H 7.731965 6.402580 8.796778 7.649094 8.767496 37 H 6.554489 5.575774 7.657483 6.834783 7.786511 38 H 6.978267 5.316485 7.832704 6.389622 7.582376 39 H 8.873340 7.093600 9.763107 8.171212 9.456936 40 H 11.189115 10.287410 12.429445 11.621084 12.635036 41 H 11.280724 9.560056 12.219478 10.643697 11.936059 42 H 9.201899 8.559953 10.313884 9.743592 10.567744 43 H 2.922728 4.331395 4.262084 5.333496 5.311484 44 H 9.617366 8.175363 10.319331 8.984219 10.033896 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391487 3.253422 0.000000 34 H 10.035035 2.624604 1.777895 0.000000 35 H 8.327135 3.063753 4.293680 4.776393 0.000000 36 H 10.051190 2.499672 4.737256 4.548962 1.775327 37 H 9.100373 2.477619 4.869488 4.902229 1.773601 38 H 8.749099 4.050800 2.623462 3.475721 3.515340 39 H 10.607597 4.338709 4.556629 4.591120 3.577912 40 H 13.995225 4.506993 6.160087 4.655283 6.451554 41 H 13.084062 5.825242 6.625251 6.122084 5.582200 42 H 11.835751 4.954638 3.585173 2.555093 6.888364 43 H 6.648647 5.159467 4.729094 5.471398 5.943886 44 H 11.004814 7.017024 4.781385 5.205468 7.182832 45 H 4.589039 6.864611 5.936772 7.126611 6.755710 46 H 4.603403 5.596525 4.538514 6.066260 3.864395 47 H 2.682276 8.978471 7.732642 9.167380 8.253986 48 H 2.681948 8.070716 6.738251 8.390466 6.131583 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206395 4.744476 2.431735 0.000000 40 H 4.945109 6.147864 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379826 4.749974 43 H 6.824718 5.582046 6.726635 8.407056 9.393810 44 H 7.344634 8.397322 3.695711 4.728300 7.239855 45 H 8.044811 6.774701 7.494913 9.373503 11.223230 46 H 5.568678 4.953058 4.426536 6.084750 9.539649 47 H 9.784070 8.576063 8.855136 10.816779 13.327650 48 H 7.891440 7.240319 6.482549 8.147981 11.964913 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538550 7.691859 0.000000 44 H 5.900400 4.174195 9.359149 0.000000 45 H 11.714879 9.230584 2.256953 10.077119 0.000000 46 H 8.548098 8.031468 4.806123 7.457631 4.302994 47 H 13.267253 11.111924 4.707958 11.229770 2.452759 48 H 10.590147 10.157844 6.355351 8.966670 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690226 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1369392630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 4.33D-15 for 2619. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2234 2083. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2619. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3373 1644. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000688 -0.000003405 -0.000002403 2 9 0.000000444 -0.000002917 -0.000000848 3 9 -0.000000106 0.000000851 -0.000000232 4 8 -0.000000268 0.000001579 0.000000633 5 7 -0.000000264 -0.000001291 0.000003340 6 7 0.000000188 -0.000000118 -0.000001515 7 7 -0.000000451 0.000000287 0.000004109 8 7 -0.000000433 -0.000001600 0.000005916 9 7 -0.000000440 0.000003529 0.000000026 10 6 -0.000000012 -0.000000066 0.000000090 11 6 0.000000253 -0.000000501 -0.000001862 12 6 0.000000050 -0.000001653 0.000001468 13 6 -0.000000057 0.000000174 0.000000017 14 6 0.000000213 0.000001127 -0.000003205 15 6 0.000000343 -0.000001118 -0.000001860 16 6 0.000000224 -0.000001239 -0.000000447 17 6 -0.000000237 0.000001863 0.000000398 18 6 0.000000331 -0.000001060 -0.000001667 19 6 0.000000216 -0.000001067 -0.000000500 20 6 -0.000000285 0.000002126 0.000000274 21 6 -0.000000219 -0.000002320 0.000004349 22 6 0.000000580 -0.000002859 -0.000002146 23 6 -0.000000078 0.000000634 -0.000000126 24 6 0.000000155 -0.000000097 -0.000001320 25 6 -0.000000660 0.000000077 0.000005753 26 6 0.000000267 -0.000000973 -0.000001505 27 6 -0.000000132 0.000001732 -0.000000760 28 6 0.000000133 -0.000000051 -0.000001146 29 6 -0.000000302 0.000002670 -0.000000418 30 6 -0.000000155 0.000001797 -0.000000637 31 6 -0.000000294 0.000002757 -0.000000273 32 1 0.000000471 -0.000001646 -0.000002358 33 1 0.000000040 -0.000001663 0.000001590 34 1 0.000000248 -0.000002930 0.000001008 35 1 0.000000020 0.000002280 -0.000002751 36 1 0.000000174 0.000001552 -0.000003254 37 1 0.000000411 0.000000743 -0.000004564 38 1 -0.000000417 0.000001649 0.000001990 39 1 -0.000000445 0.000002997 0.000000709 40 1 0.000000370 -0.000002213 -0.000000883 41 1 -0.000000497 0.000003431 0.000000575 42 1 0.000000041 -0.000003657 0.000003857 43 1 0.000000741 -0.000003882 -0.000002347 44 1 -0.000000878 0.000001079 0.000006785 45 1 0.000000511 -0.000002378 -0.000001948 46 1 -0.000000224 0.000002410 -0.000000599 47 1 0.000000247 -0.000000729 -0.000001326 48 1 -0.000000507 0.000004088 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006785 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000072 RMS 0.000000011 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= -1.27D-11 DEPred=-1.89D-12 R= 6.75D+00 Trust test= 6.75D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00237 0.00286 0.00320 0.00528 Eigenvalues --- 0.00722 0.00961 0.01392 0.01425 0.01471 Eigenvalues --- 0.01722 0.01740 0.01886 0.02002 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02117 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02197 0.02227 0.02234 0.02247 0.02398 Eigenvalues --- 0.02443 0.02581 0.02896 0.03760 0.04203 Eigenvalues --- 0.04787 0.04906 0.05260 0.05504 0.05580 Eigenvalues --- 0.05618 0.05762 0.05888 0.06179 0.07058 Eigenvalues --- 0.07921 0.08211 0.08331 0.09419 0.12723 Eigenvalues --- 0.14384 0.15197 0.15759 0.15951 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16016 Eigenvalues --- 0.16019 0.16058 0.16147 0.16248 0.17107 Eigenvalues --- 0.17898 0.18924 0.19586 0.20151 0.21976 Eigenvalues --- 0.22420 0.22738 0.23013 0.23824 0.23972 Eigenvalues --- 0.24082 0.24316 0.24806 0.24971 0.24994 Eigenvalues --- 0.25121 0.25527 0.25777 0.25900 0.26220 Eigenvalues --- 0.26483 0.27549 0.28456 0.28808 0.30342 Eigenvalues --- 0.31095 0.31774 0.33003 0.34285 0.34428 Eigenvalues --- 0.34537 0.34665 0.34684 0.34838 0.35102 Eigenvalues --- 0.35298 0.35436 0.35476 0.35526 0.35537 Eigenvalues --- 0.35634 0.35653 0.35744 0.35910 0.36111 Eigenvalues --- 0.36214 0.40664 0.41080 0.41188 0.41289 Eigenvalues --- 0.41973 0.42493 0.44020 0.44289 0.45111 Eigenvalues --- 0.45748 0.46138 0.46284 0.46805 0.47100 Eigenvalues --- 0.47173 0.48107 0.48593 0.49488 0.50561 Eigenvalues --- 0.51240 0.53085 0.53707 0.54683 0.59231 Eigenvalues --- 0.62958 0.63848 1.25527 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-8.08667312D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89450 0.10550 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 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-0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13941 D102 0.00554 0.00000 0.00000 -0.00000 0.00000 0.00554 D103 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D104 -3.13656 0.00000 0.00000 0.00000 0.00000 -3.13656 D105 3.13987 -0.00000 -0.00000 0.00000 -0.00000 3.13987 D106 -0.00021 0.00000 -0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13729 -0.00000 -0.00000 -0.00000 -0.00000 3.13729 D112 -0.00267 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D115 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000006 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.039500D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778966 2.571635 2 9 0 -3.577952 -1.141525 1.742140 3 9 0 -7.049224 -1.128227 -1.422026 4 8 0 -0.882560 0.275578 -1.278999 5 7 0 -2.123221 2.064602 0.713485 6 7 0 1.551767 -1.020311 0.239909 7 7 0 -1.800097 2.771365 -0.406088 8 7 0 -3.448391 3.818614 0.736208 9 7 0 8.669027 0.995254 -1.657401 10 6 0 -1.573940 -0.217080 -0.145679 11 6 0 -0.893070 -1.575056 0.259514 12 6 0 -1.444151 0.809583 1.015615 13 6 0 -3.058588 -0.466747 -0.481632 14 6 0 -0.817746 -2.545991 -0.933338 15 6 0 0.480078 -1.401029 0.869806 16 6 0 -3.987632 -0.912014 0.464221 17 6 0 -3.547643 -0.258116 -1.777350 18 6 0 2.666311 -0.991907 1.061879 19 6 0 -5.327000 -1.141925 0.182987 20 6 0 -4.884462 -0.474672 -2.111949 21 6 0 -3.106099 2.705559 1.374895 22 6 0 2.426610 -1.372707 2.361097 23 6 0 -5.751807 -0.913175 -1.120122 24 6 0 3.961477 -0.571615 0.496734 25 6 0 -2.626069 3.808179 -0.345821 26 6 0 5.140299 -0.573772 1.265519 27 6 0 4.034161 -0.154676 -0.844834 28 6 0 6.350460 -0.172473 0.718014 29 6 0 5.239563 0.248597 -1.403863 30 6 0 6.409260 0.243011 -0.624701 31 6 0 7.655315 0.657677 -1.194230 32 1 0 -1.532361 -2.017112 1.027987 33 1 0 -0.385846 1.023953 1.176968 34 1 0 -1.875799 0.421032 1.936862 35 1 0 -0.169074 -2.144327 -1.712788 36 1 0 -1.810880 -2.717470 -1.355348 37 1 0 -0.414382 -3.507627 -0.605134 38 1 0 -1.073538 1.232819 -1.346126 39 1 0 -2.850973 0.076219 -2.536226 40 1 0 -6.007232 -1.485299 0.952575 41 1 0 -5.250236 -0.309649 -3.118747 42 1 0 -3.528012 2.336166 2.298730 43 1 0 3.116162 -1.435537 3.189724 44 1 0 -2.627396 4.577364 -1.105654 45 1 0 5.118958 -0.893932 2.301293 46 1 0 3.130178 -0.150621 -1.441433 47 1 0 7.251173 -0.179673 1.321742 48 1 0 5.281549 0.568471 -2.439268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466812 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664951 4.289592 6.326047 0.000000 5 N 5.154165 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346532 8.760749 3.148390 4.821462 7 N 6.012501 4.804827 6.617574 2.798714 1.362852 8 N 7.242323 5.062773 6.488082 4.816394 2.198443 9 N 9.384058 12.888413 15.862786 9.586132 11.101226 10 C 3.910524 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397301 2.406653 3.868652 12 C 3.741724 2.981236 6.412023 2.421941 1.458592 13 C 5.065704 2.381224 4.152959 2.433504 2.951431 14 C 3.921361 4.092608 6.409383 2.843402 5.066938 15 C 1.766359 4.158836 7.875107 3.047156 4.337304 16 C 5.270369 1.361466 3.602502 3.753753 3.521137 17 C 6.310495 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282990 10.028958 4.436295 5.692385 19 C 6.574147 2.343102 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043649 3.893273 6.170002 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188232 5.935544 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662820 11.190486 5.228351 6.634769 25 C 7.157134 5.455752 6.714956 4.048446 2.101200 26 C 4.722809 8.749710 12.494591 6.593239 7.747547 27 C 5.000041 8.100035 11.141022 4.954570 6.728068 28 C 6.100675 10.028024 13.603116 7.517007 8.764005 29 C 6.319860 9.464583 12.365689 6.123456 7.873476 30 C 6.794617 10.356799 13.551636 7.321189 8.826787 31 C 8.221954 11.749285 14.814345 8.546842 10.061739 32 H 2.777719 2.336902 6.101513 3.316753 4.136232 33 H 3.335422 3.898494 7.469087 2.615065 2.077556 34 H 3.494966 2.318799 6.359769 3.368894 2.063781 35 H 4.400179 4.956066 6.960853 2.559917 5.236466 36 H 4.789075 3.898792 5.474522 3.134636 5.219755 37 H 3.803971 4.595248 7.095772 3.871166 5.975670 38 H 5.272434 4.631089 6.425662 0.978411 2.456765 39 H 6.527215 4.507307 4.507487 2.344145 3.878649 40 H 6.968909 2.577400 2.617629 5.860279 5.267305 41 H 8.409396 5.207377 2.604860 4.775328 5.486465 42 H 5.952778 3.522304 6.184253 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235958 6.770071 44 H 8.088957 6.459039 7.225402 4.645413 3.142838 45 H 4.451578 8.718383 12.727241 7.085511 7.982682 46 H 4.934780 7.491064 10.226257 4.038577 6.095005 47 H 6.796706 10.879882 14.592100 8.551533 9.658468 48 H 7.142980 9.944798 12.488456 6.279192 8.185895 6 7 8 9 10 6 N 0.000000 7 N 5.101873 0.000000 8 N 6.975893 2.262398 0.000000 9 N 7.636601 10.692189 12.670143 0.000000 10 C 3.250216 3.008282 4.536311 10.424655 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595241 2.448780 3.626198 10.462115 1.555470 13 C 4.699195 3.474892 4.472069 11.876735 1.542523 14 C 3.052671 5.432981 7.086316 10.152022 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544996 4.371501 4.769025 12.974203 2.584728 17 C 5.536629 3.756599 4.790361 12.281382 2.561159 18 C 1.385153 6.022122 7.786961 6.883015 4.476415 19 C 6.880077 5.300932 5.333120 14.277371 3.879280 20 C 6.874154 4.791661 5.348514 13.640540 3.859031 21 C 6.071739 2.209496 1.328148 12.278988 3.633384 22 C 2.321416 6.534195 8.006605 7.792517 4.860433 23 C 7.429896 5.449926 5.580458 14.556484 4.346108 24 C 2.464546 6.722078 8.616124 5.408919 5.583837 25 C 6.411841 1.326968 1.359084 11.713751 4.165301 26 C 3.758835 7.883737 9.661202 4.843265 6.870206 27 C 2.843988 6.541619 8.618312 4.844026 5.651859 28 C 4.896414 8.738499 10.580481 3.518798 7.971454 29 C 4.232251 7.544318 9.633560 3.518949 6.944329 30 C 5.093012 8.592666 10.574039 2.595936 8.010783 31 C 6.490432 9.720786 11.705145 1.164516 9.329728 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968407 2.749477 4.169363 9.488161 2.168208 34 H 4.087215 3.319520 3.931690 11.155348 2.198928 35 H 2.835089 5.341510 7.232439 9.379342 2.853728 36 H 4.090549 5.570325 7.055242 11.122230 2.787721 37 H 3.281247 6.433161 8.042277 10.192719 3.519002 38 H 3.805828 1.943883 4.081957 9.750430 1.947738 39 H 5.319156 3.592442 5.007120 11.589968 2.726087 40 H 7.606745 6.137193 5.892875 15.111508 4.740107 41 H 7.619242 5.362334 5.928733 14.056464 4.728937 42 H 6.427195 3.239001 2.155334 12.892509 4.038886 43 H 3.364692 7.402532 8.758950 7.761293 5.882738 44 H 7.114064 2.106050 2.154574 11.863603 5.001801 45 H 4.121909 8.284784 9.902376 5.642984 7.158261 46 H 2.464682 5.823878 7.985895 5.660257 4.879767 47 H 5.861763 9.675718 11.437212 3.502294 8.946360 48 H 4.859371 7.690011 9.841693 3.502637 7.271545 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830304 4.512657 17 C 3.595817 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488141 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852932 5.853291 20 C 4.771361 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642791 6.244139 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603370 7.088689 5.365095 3.598228 25 C 5.687612 3.498859 4.298896 6.632547 6.185608 26 C 6.198077 6.732838 8.383660 6.650032 4.749590 27 C 5.245442 5.865404 7.108895 5.409919 4.138223 28 C 7.392306 7.861868 9.489781 7.729407 5.999481 29 C 6.610727 7.130261 8.379829 6.687459 5.526620 30 C 7.577020 8.042868 9.495493 7.752639 6.331794 31 C 8.953958 9.365190 10.796289 9.062248 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163648 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791603 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108048 3.433496 5.622499 6.488385 41 H 5.656748 5.729913 3.432546 5.424408 7.066553 42 H 5.137994 2.884323 3.975814 6.451920 5.663325 43 H 4.967850 5.528451 7.248789 5.805892 3.511715 44 H 6.536347 4.482859 5.100822 7.351647 7.021398 45 H 6.385709 6.901401 8.648666 6.959641 4.881138 46 H 4.594428 5.280490 6.270725 4.645651 3.732075 47 H 8.330913 8.756769 10.470231 8.705878 6.895192 48 H 7.071354 7.565011 8.629131 7.012068 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349136 6.862212 4.599584 5.043265 22 C 6.704691 7.352602 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956460 7.852173 1.474276 9.311255 9.223082 25 C 4.978979 4.408326 7.282289 5.663761 5.153868 26 C 9.169275 9.210811 2.517325 10.538454 10.578891 27 C 8.163108 7.639636 2.491490 9.469023 9.013867 28 C 10.367616 10.208164 3.789811 11.729840 11.589800 29 C 9.485667 8.809724 3.773640 10.775151 10.174496 30 C 10.517376 10.035918 4.287102 11.845261 11.413813 31 C 11.864763 11.255443 5.718507 13.178611 12.624200 32 H 2.750896 3.876254 4.322157 3.984879 4.845090 33 H 4.150763 4.513165 3.659590 5.485802 5.770650 34 H 2.899228 4.129368 4.836606 4.174889 5.123203 35 H 4.565014 3.869973 4.131132 5.585962 5.018163 36 H 3.362849 3.040206 5.372690 4.148724 3.879367 37 H 4.544100 4.663768 4.312592 5.509219 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688252 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831679 7.139714 4.450825 5.403226 43 H 7.626685 8.394310 2.219661 8.967366 9.645775 44 H 5.869243 4.967887 7.983628 6.454356 5.624059 45 H 9.290056 9.599457 2.749768 10.661461 10.941704 46 H 7.407730 6.687129 2.681326 8.668638 8.049165 47 H 11.295238 11.234988 4.663498 12.666219 12.615502 48 H 9.825466 8.892469 4.640288 11.060876 10.224630 21 22 23 24 25 21 C 0.000000 22 C 6.943754 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839749 2.544290 9.852856 0.000000 25 C 2.099300 7.726483 5.714978 7.955390 0.000000 26 C 8.875194 3.033595 11.155468 1.407359 9.061698 27 C 8.005714 3.787586 9.819179 1.406742 7.766073 28 C 9.906617 4.420054 12.263452 2.432184 9.877013 29 C 9.132811 4.971544 11.056240 2.432801 8.698174 30 C 10.030184 5.233262 12.225947 2.812984 9.717271 31 C 11.251767 6.640946 13.499037 4.244403 10.786673 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204178 3.880212 6.150010 4.680573 3.884508 34 H 2.654903 4.680619 5.113580 6.093693 4.152868 35 H 6.456106 4.891780 5.747513 4.941342 6.583141 36 H 6.208145 5.794539 4.340705 6.430786 6.653403 37 H 7.054753 4.629001 5.956887 5.383532 7.647209 38 H 3.701922 5.725671 5.151949 5.657162 3.169139 39 H 4.719681 7.344117 3.376254 7.485186 4.333126 40 H 5.114511 8.551392 2.165327 10.020866 6.413969 41 H 5.820792 9.491720 2.147166 9.899292 5.615325 42 H 1.080709 7.015494 5.214598 8.233761 3.158159 43 H 7.691477 1.079839 9.873627 2.951798 8.542238 44 H 3.144191 8.541937 6.317292 8.514274 1.081201 45 H 9.025858 2.735240 11.396490 2.167968 9.439412 46 H 7.414892 4.055581 8.920449 2.150531 7.071551 47 H 10.751766 5.077400 13.250593 3.414141 10.781634 48 H 9.458733 5.912896 11.210280 3.415039 8.798218 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753160 5.001331 6.857105 6.237555 7.073143 34 H 7.118003 6.557201 8.337216 7.862477 8.673840 35 H 6.287002 4.730670 7.231965 5.922404 7.082217 36 H 7.731965 6.402581 8.796779 7.649095 8.767497 37 H 6.554490 5.575775 7.657484 6.834784 7.786512 38 H 6.978268 5.316486 7.832705 6.389622 7.582377 39 H 8.873342 7.093602 9.763109 8.171214 9.456938 40 H 11.189114 10.287410 12.429444 11.621084 12.635036 41 H 11.280726 9.560058 12.219480 10.643699 11.936061 42 H 9.201896 8.559950 10.313881 9.743588 10.567740 43 H 2.922728 4.331395 4.262084 5.333496 5.311483 44 H 9.617367 8.175363 10.319332 8.984219 10.033897 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391485 3.253423 0.000000 34 H 10.035032 2.624604 1.777895 0.000000 35 H 8.327136 3.063753 4.293679 4.776393 0.000000 36 H 10.051191 2.499672 4.737256 4.548963 1.775327 37 H 9.100374 2.477619 4.869488 4.902229 1.773601 38 H 8.749099 4.050800 2.623462 3.475720 3.515340 39 H 10.607599 4.338708 4.556629 4.591120 3.577913 40 H 13.995225 4.506993 6.160087 4.655283 6.451556 41 H 13.084064 5.825241 6.625251 6.122084 5.582202 42 H 11.835747 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159467 4.729094 5.471396 5.943886 44 H 11.004814 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864611 5.936771 7.126609 6.755710 46 H 4.603403 5.596525 4.538511 6.066257 3.864397 47 H 2.682276 8.978471 7.732641 9.167378 8.253987 48 H 2.681948 8.070716 6.738248 8.390463 6.131585 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206394 4.744475 2.431736 0.000000 40 H 4.945111 6.147864 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468390 7.230286 4.530650 5.379827 4.749975 43 H 6.824718 5.582046 6.726636 8.407057 9.393807 44 H 7.344634 8.397323 3.695711 4.728301 7.239854 45 H 8.044811 6.774701 7.494914 9.373505 11.223228 46 H 5.568679 4.953059 4.426536 6.084752 9.539649 47 H 9.784070 8.576063 8.855138 10.816781 13.327649 48 H 7.891441 7.240321 6.482549 8.147983 11.964913 41 42 43 44 45 41 H 0.000000 42 H 6.270203 0.000000 43 H 10.538550 7.691857 0.000000 44 H 5.900400 4.174195 9.359151 0.000000 45 H 11.714880 9.230582 2.256953 10.077121 0.000000 46 H 8.548100 8.031465 4.806123 7.457630 4.302994 47 H 13.267255 11.111921 4.707957 11.229772 2.452759 48 H 10.590150 10.157841 6.355351 8.966669 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690226 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1369532772 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1349 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 754. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 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 0.000000694 -0.000003380 -0.000002413 2 9 0.000000417 -0.000002924 -0.000000861 3 9 -0.000000092 0.000000852 -0.000000249 4 8 -0.000000250 0.000001605 0.000000661 5 7 -0.000000289 -0.000001258 0.000003357 6 7 0.000000186 -0.000000124 -0.000001539 7 7 -0.000000425 0.000000335 0.000004200 8 7 -0.000000526 -0.000001600 0.000005945 9 7 -0.000000422 0.000003524 -0.000000010 10 6 -0.000000037 -0.000000055 0.000000066 11 6 0.000000260 -0.000000519 -0.000001859 12 6 0.000000046 -0.000001652 0.000001487 13 6 -0.000000065 0.000000164 0.000000019 14 6 0.000000211 0.000001129 -0.000003196 15 6 0.000000319 -0.000001127 -0.000001838 16 6 0.000000248 -0.000001241 -0.000000435 17 6 -0.000000212 0.000001880 0.000000425 18 6 0.000000343 -0.000001062 -0.000001661 19 6 0.000000221 -0.000001079 -0.000000512 20 6 -0.000000277 0.000002137 0.000000263 21 6 -0.000000206 -0.000002401 0.000004311 22 6 0.000000574 -0.000002854 -0.000002140 23 6 -0.000000103 0.000000617 -0.000000109 24 6 0.000000151 -0.000000093 -0.000001329 25 6 -0.000000560 0.000000056 0.000005666 26 6 0.000000269 -0.000000953 -0.000001499 27 6 -0.000000111 0.000001724 -0.000000754 28 6 0.000000147 -0.000000018 -0.000001207 29 6 -0.000000251 0.000002650 -0.000000393 30 6 -0.000000125 0.000001803 -0.000000661 31 6 -0.000000397 0.000002726 -0.000000200 32 1 0.000000473 -0.000001642 -0.000002356 33 1 0.000000040 -0.000001671 0.000001589 34 1 0.000000250 -0.000002926 0.000001003 35 1 0.000000018 0.000002282 -0.000002757 36 1 0.000000176 0.000001550 -0.000003254 37 1 0.000000415 0.000000742 -0.000004567 38 1 -0.000000417 0.000001632 0.000001981 39 1 -0.000000452 0.000003008 0.000000711 40 1 0.000000364 -0.000002220 -0.000000891 41 1 -0.000000496 0.000003435 0.000000573 42 1 0.000000028 -0.000003659 0.000003846 43 1 0.000000742 -0.000003881 -0.000002346 44 1 -0.000000882 0.000001103 0.000006784 45 1 0.000000508 -0.000002362 -0.000001938 46 1 -0.000000233 0.000002397 -0.000000605 47 1 0.000000235 -0.000000719 -0.000001326 48 1 -0.000000509 0.000004067 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000001850 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 0.000000050 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 Trust test= 0.00D+00 RLast= 4.00D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00027 0.00221 0.00272 0.00323 0.00530 Eigenvalues --- 0.00719 0.00960 0.01403 0.01423 0.01469 Eigenvalues --- 0.01720 0.01741 0.01892 0.02003 0.02017 Eigenvalues --- 0.02081 0.02087 0.02108 0.02118 0.02129 Eigenvalues --- 0.02130 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02234 0.02248 0.02401 Eigenvalues --- 0.02443 0.02583 0.02890 0.03756 0.04388 Eigenvalues --- 0.04814 0.04942 0.05277 0.05506 0.05609 Eigenvalues --- 0.05623 0.05795 0.05895 0.06263 0.07109 Eigenvalues --- 0.07936 0.08243 0.08331 0.09419 0.12760 Eigenvalues --- 0.14699 0.15242 0.15853 0.15956 0.16000 Eigenvalues --- 0.16001 0.16002 0.16005 0.16006 0.16017 Eigenvalues --- 0.16020 0.16065 0.16151 0.16320 0.17190 Eigenvalues --- 0.17909 0.18889 0.19667 0.20286 0.21987 Eigenvalues --- 0.22425 0.22781 0.23058 0.23869 0.24009 Eigenvalues --- 0.24128 0.24337 0.24839 0.24990 0.25077 Eigenvalues --- 0.25149 0.25542 0.25782 0.26006 0.26278 Eigenvalues --- 0.26658 0.27555 0.28526 0.28922 0.30396 Eigenvalues --- 0.31199 0.31915 0.33053 0.34304 0.34430 Eigenvalues --- 0.34538 0.34662 0.34686 0.34857 0.35104 Eigenvalues --- 0.35360 0.35437 0.35487 0.35534 0.35550 Eigenvalues --- 0.35636 0.35657 0.35800 0.35911 0.36131 Eigenvalues --- 0.36271 0.40687 0.41152 0.41262 0.41437 Eigenvalues --- 0.41975 0.42515 0.44039 0.44454 0.45168 Eigenvalues --- 0.45782 0.46158 0.46332 0.46825 0.47100 Eigenvalues --- 0.47189 0.48169 0.48623 0.49658 0.50842 Eigenvalues --- 0.51237 0.53162 0.53748 0.54675 0.59335 Eigenvalues --- 0.63052 0.64028 1.25636 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-5.76572779D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.06315 0.93685 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 0.00000 -0.00000 0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 -0.00000 0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 -0.00000 0.00000 -0.00000 2.62589 R35 2.04657 0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R43 2.62209 0.00000 -0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 0.00000 0.00000 2.65593 R50 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 -0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 -0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 -0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79311 0.00000 -0.00000 0.00000 0.00000 1.79311 A9 1.87060 0.00000 -0.00000 0.00000 -0.00000 1.87060 A10 1.90409 0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 -0.00000 0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 -0.00000 0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 -0.00000 0.00000 1.86900 A21 1.95457 0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 0.00000 0.00000 -0.00000 0.00000 1.87306 A24 1.89739 0.00000 -0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 0.00000 -0.00000 0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 0.00000 0.00000 1.90629 A27 2.14551 0.00000 0.00000 -0.00000 0.00000 2.14551 A28 2.11001 -0.00000 -0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 -0.00000 0.00000 -0.00000 2.02766 A30 1.92887 0.00000 -0.00000 0.00000 0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91783 0.00000 0.00000 -0.00000 0.00000 1.91783 A33 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 -0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 0.00000 -0.00000 0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 -0.00000 -0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 -0.00000 -0.00000 0.00000 0.00000 2.16133 A42 2.13342 0.00000 0.00000 -0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A45 1.99850 -0.00000 0.00000 -0.00000 0.00000 1.99850 A46 2.07744 -0.00000 -0.00000 0.00000 -0.00000 2.07744 A47 2.20724 0.00000 0.00000 0.00000 0.00000 2.20724 A48 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 A49 2.11148 0.00000 -0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 -0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 0.00000 2.06720 A52 2.12069 0.00000 -0.00000 0.00000 -0.00000 2.12069 A53 2.09529 0.00000 0.00000 -0.00000 0.00000 2.09529 A54 1.92913 -0.00000 0.00000 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2.07520 -0.00000 -0.00000 0.00000 0.00000 2.07520 A74 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A75 2.09266 0.00000 0.00000 -0.00000 0.00000 2.09266 A76 2.09768 -0.00000 -0.00000 0.00000 -0.00000 2.09768 A77 2.09285 -0.00000 -0.00000 0.00000 -0.00000 2.09285 A78 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A79 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A80 2.09236 0.00000 -0.00000 -0.00000 -0.00000 2.09236 A81 2.08924 0.00000 0.00000 -0.00000 -0.00000 2.08924 A82 2.09637 0.00000 -0.00000 0.00000 0.00000 2.09637 A83 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D1 0.00675 0.00000 -0.00000 0.00000 -0.00000 0.00675 D2 3.11219 0.00000 -0.00000 -0.00000 -0.00000 3.11219 D3 -0.00333 -0.00000 0.00000 -0.00000 -0.00000 -0.00333 D4 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.79976 0.00000 -0.00000 0.00000 0.00000 -2.79976 D6 -0.72222 -0.00000 -0.00000 0.00000 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0.00000 0.00012 D114 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.270042D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778963 2.571636 2 9 0 -3.577953 -1.141527 1.742139 3 9 0 -7.049223 -1.128229 -1.422030 4 8 0 -0.882560 0.275580 -1.278997 5 7 0 -2.123223 2.064603 0.713487 6 7 0 1.551767 -1.020310 0.239909 7 7 0 -1.800098 2.771366 -0.406085 8 7 0 -3.448395 3.818613 0.736208 9 7 0 8.669028 0.995249 -1.657405 10 6 0 -1.573941 -0.217079 -0.145678 11 6 0 -0.893070 -1.575054 0.259515 12 6 0 -1.444153 0.809583 1.015617 13 6 0 -3.058588 -0.466746 -0.481632 14 6 0 -0.817746 -2.545990 -0.933337 15 6 0 0.480079 -1.401028 0.869807 16 6 0 -3.987632 -0.912014 0.464220 17 6 0 -3.547642 -0.258115 -1.777351 18 6 0 2.666312 -0.991906 1.061879 19 6 0 -5.326999 -1.141926 0.182984 20 6 0 -4.884460 -0.474671 -2.111951 21 6 0 -3.106103 2.705558 1.374896 22 6 0 2.426611 -1.372704 2.361097 23 6 0 -5.751806 -0.913176 -1.120124 24 6 0 3.961477 -0.571614 0.496733 25 6 0 -2.626070 3.808179 -0.345818 26 6 0 5.140300 -0.573771 1.265518 27 6 0 4.034161 -0.154677 -0.844835 28 6 0 6.350461 -0.172474 0.718013 29 6 0 5.239563 0.248594 -1.403865 30 6 0 6.409261 0.243009 -0.624703 31 6 0 7.655316 0.657673 -1.194232 32 1 0 -1.532360 -2.017111 1.027988 33 1 0 -0.385848 1.023953 1.176971 34 1 0 -1.875801 0.421032 1.936864 35 1 0 -0.169073 -2.144325 -1.712787 36 1 0 -1.810880 -2.717469 -1.355347 37 1 0 -0.414381 -3.507625 -0.605133 38 1 0 -1.073537 1.232821 -1.346123 39 1 0 -2.850972 0.076221 -2.536226 40 1 0 -6.007232 -1.485302 0.952572 41 1 0 -5.250233 -0.309648 -3.118749 42 1 0 -3.528017 2.336164 2.298729 43 1 0 3.116162 -1.435533 3.189724 44 1 0 -2.627397 4.577365 -1.105651 45 1 0 5.118959 -0.893930 2.301293 46 1 0 3.130179 -0.150623 -1.441434 47 1 0 7.251174 -0.179673 1.321741 48 1 0 5.281549 0.568467 -2.439270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466813 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664950 4.289592 6.326047 0.000000 5 N 5.154164 3.667919 6.246606 2.951244 0.000000 6 N 2.575284 5.346533 8.760749 3.148389 4.821464 7 N 6.012499 4.804827 6.617575 2.798714 1.362852 8 N 7.242322 5.062773 6.488081 4.816394 2.198443 9 N 9.384058 12.888415 15.862785 9.586132 11.101230 10 C 3.910523 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397301 2.406653 3.868652 12 C 3.741723 2.981236 6.412023 2.421941 1.458592 13 C 5.065704 2.381224 4.152959 2.433504 2.951431 14 C 3.921362 4.092607 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875107 3.047156 4.337304 16 C 5.270370 1.361466 3.602502 3.753753 3.521137 17 C 6.310495 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574148 2.343102 2.354211 4.888738 4.563709 20 C 7.453146 4.123792 2.364176 4.155947 4.696322 21 C 6.043649 3.893273 6.170001 4.229904 1.346974 22 C 1.723820 6.040806 10.206039 5.188231 5.935544 23 C 7.539404 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190486 5.228350 6.634772 25 C 7.157132 5.455752 6.714956 4.048445 2.101200 26 C 4.722809 8.749712 12.494591 6.593238 7.747549 27 C 5.000041 8.100036 11.141021 4.954570 6.728072 28 C 6.100675 10.028026 13.603116 7.517006 8.764008 29 C 6.319860 9.464585 12.365688 6.123456 7.873480 30 C 6.794617 10.356801 13.551635 7.321189 8.826791 31 C 8.221954 11.749287 14.814345 8.546842 10.061743 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335420 3.898494 7.469087 2.615065 2.077556 34 H 3.494966 2.318799 6.359769 3.368894 2.063781 35 H 4.400179 4.956065 6.960851 2.559918 5.236467 36 H 4.789075 3.898790 5.474520 3.134637 5.219755 37 H 3.803972 4.595247 7.095772 3.871166 5.975670 38 H 5.272432 4.631089 6.425662 0.978411 2.456765 39 H 6.527215 4.507307 4.507487 2.344145 3.878648 40 H 6.968911 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775327 5.486465 42 H 5.952778 3.522303 6.184250 4.903527 2.135459 43 H 2.455541 6.855153 11.166815 6.235957 6.770071 44 H 8.088955 6.459039 7.225403 4.645413 3.142838 45 H 4.451578 8.718385 12.727241 7.085510 7.982683 46 H 4.934779 7.491066 10.226256 4.038577 6.095009 47 H 6.796706 10.879884 14.592100 8.551533 9.658471 48 H 7.142980 9.944800 12.488454 6.279192 8.185899 6 7 8 9 10 6 N 0.000000 7 N 5.101874 0.000000 8 N 6.975895 2.262398 0.000000 9 N 7.636601 10.692192 12.670150 0.000000 10 C 3.250217 3.008282 4.536310 10.424656 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595243 2.448780 3.626198 10.462119 1.555470 13 C 4.699195 3.474893 4.472068 11.876735 1.542523 14 C 3.052671 5.432982 7.086316 10.152020 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769024 12.974204 2.584728 17 C 5.536628 3.756600 4.790359 12.281381 2.561159 18 C 1.385153 6.022122 7.786963 6.883015 4.476415 19 C 6.880077 5.300933 5.333119 14.277371 3.879280 20 C 6.874154 4.791662 5.348512 13.640539 3.859031 21 C 6.071741 2.209496 1.328148 12.278994 3.633383 22 C 2.321416 6.534193 8.006605 7.792517 4.860433 23 C 7.429896 5.449927 5.580457 14.556483 4.346108 24 C 2.464546 6.722079 8.616127 5.408919 5.583837 25 C 6.411842 1.326968 1.359084 11.713756 4.165301 26 C 3.758835 7.883738 9.661205 4.843265 6.870206 27 C 2.843988 6.541621 8.618316 4.844026 5.651860 28 C 4.896414 8.738500 10.580485 3.518798 7.971454 29 C 4.232251 7.544321 9.633565 3.518949 6.944330 30 C 5.093012 8.592669 10.574044 2.595936 8.010784 31 C 6.490431 9.720789 11.705150 1.164516 9.329729 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968409 2.749477 4.169363 9.488165 2.168208 34 H 4.087217 3.319520 3.931690 11.155353 2.198928 35 H 2.835089 5.341511 7.232438 9.379340 2.853728 36 H 4.090548 5.570326 7.055241 11.122229 2.787722 37 H 3.281246 6.433162 8.042276 10.192716 3.519002 38 H 3.805828 1.943884 4.081957 9.750431 1.947738 39 H 5.319156 3.592442 5.007118 11.589966 2.726087 40 H 7.606745 6.137194 5.892875 15.111509 4.740107 41 H 7.619241 5.362334 5.928731 14.056461 4.728937 42 H 6.427198 3.239001 2.155334 12.892515 4.038885 43 H 3.364692 7.402531 8.758950 7.761293 5.882738 44 H 7.114064 2.106050 2.154574 11.863608 5.001801 45 H 4.121908 8.284783 9.902378 5.642985 7.158261 46 H 2.464682 5.823881 7.985900 5.660257 4.879768 47 H 5.861763 9.675719 11.437216 3.502294 8.946360 48 H 4.859371 7.690015 9.841699 3.502637 7.271546 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771361 4.823557 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675931 6.176024 5.475387 22 C 3.934193 4.642791 6.244140 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200569 6.560047 24 C 4.962841 5.603373 7.088689 5.365094 3.598228 25 C 5.687611 3.498859 4.298896 6.632547 6.185608 26 C 6.198077 6.732841 8.383660 6.650032 4.749590 27 C 5.245442 5.865408 7.108895 5.409918 4.138223 28 C 7.392306 7.861870 9.489781 7.729406 5.999481 29 C 6.610727 7.130264 8.379830 6.687458 5.526620 30 C 7.577020 8.042871 9.495493 7.752638 6.331794 31 C 8.953958 9.365194 10.796289 9.062246 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776405 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424408 7.066553 42 H 5.137993 2.884323 3.975812 6.451919 5.663325 43 H 4.967850 5.528451 7.248790 5.805892 3.511715 44 H 6.536347 4.482859 5.100822 7.351647 7.021397 45 H 6.385709 6.901403 8.648666 6.959640 4.881138 46 H 4.594427 5.280493 6.270725 4.645649 3.732075 47 H 8.330913 8.756772 10.470232 8.705877 6.895192 48 H 7.071354 7.565015 8.629131 7.012067 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833178 4.349135 6.862215 4.599583 5.043264 22 C 6.704692 7.352602 1.374930 8.057041 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852172 1.474276 9.311256 9.223081 25 C 4.978980 4.408325 7.282289 5.663761 5.153868 26 C 9.169276 9.210810 2.517325 10.538455 10.578891 27 C 8.163109 7.639635 2.491490 9.469023 9.013866 28 C 10.367617 10.208164 3.789811 11.729841 11.589800 29 C 9.485667 8.809723 3.773640 10.775151 10.174495 30 C 10.517377 10.035917 4.287102 11.845261 11.413812 31 C 11.864764 11.255442 5.718507 13.178612 12.624199 32 H 2.750897 3.876255 4.322157 3.984880 4.845091 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565012 3.869972 4.131132 5.585961 5.018162 36 H 3.362847 3.040206 5.372689 4.148723 3.879367 37 H 4.544099 4.663768 4.312591 5.509218 5.608112 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758635 4.831677 7.139717 4.450823 5.403224 43 H 7.626686 8.394310 2.219661 8.967367 9.645775 44 H 5.869244 4.967887 7.983628 6.454357 5.624059 45 H 9.290057 9.599456 2.749768 10.661462 10.941704 46 H 7.407730 6.687128 2.681326 8.668638 8.049164 47 H 11.295239 11.234987 4.663498 12.666220 12.615501 48 H 9.825467 8.892468 4.640288 11.060875 10.224628 21 22 23 24 25 21 C 0.000000 22 C 6.943755 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839752 2.544290 9.852856 0.000000 25 C 2.099300 7.726482 5.714978 7.955392 0.000000 26 C 8.875197 3.033595 11.155468 1.407359 9.061700 27 C 8.005718 3.787586 9.819178 1.406742 7.766076 28 C 9.906622 4.420054 12.263452 2.432184 9.877016 29 C 9.132816 4.971544 11.056239 2.432801 8.698178 30 C 10.030189 5.233262 12.225946 2.812984 9.717275 31 C 11.251773 6.640946 13.499037 4.244404 10.786677 32 H 4.990051 4.226806 4.861767 5.705606 6.084205 33 H 3.204178 3.880212 6.150010 4.680576 3.884507 34 H 2.654903 4.680621 5.113580 6.093696 4.152868 35 H 6.456106 4.891780 5.747511 4.941341 6.583141 36 H 6.208144 5.794539 4.340703 6.430785 6.653403 37 H 7.054753 4.629001 5.956886 5.383531 7.647209 38 H 3.701921 5.725669 5.151949 5.657162 3.169138 39 H 4.719680 7.344116 3.376254 7.485185 4.333125 40 H 5.114510 8.551393 2.165327 10.020867 6.413970 41 H 5.820791 9.491720 2.147166 9.899290 5.615325 42 H 1.080709 7.015497 5.214596 8.233766 3.158159 43 H 7.691478 1.079839 9.873627 2.951798 8.542237 44 H 3.144191 8.541935 6.317293 8.514275 1.081201 45 H 9.025861 2.735240 11.396490 2.167968 9.439412 46 H 7.414897 4.055581 8.920448 2.150531 7.071555 47 H 10.751770 5.077400 13.250593 3.414141 10.781636 48 H 9.458738 5.912896 11.210279 3.415039 8.798223 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753162 5.001335 6.857108 6.237560 7.073147 34 H 7.118006 6.557205 8.337219 7.862481 8.673844 35 H 6.287002 4.730668 7.231965 5.922402 7.082215 36 H 7.731964 6.402580 8.796778 7.649093 8.767496 37 H 6.554488 5.575773 7.657482 6.834782 7.786509 38 H 6.978268 5.316486 7.832704 6.389623 7.582378 39 H 8.873340 7.093601 9.763108 8.171212 9.456937 40 H 11.189115 10.287410 12.429445 11.621084 12.635037 41 H 11.280724 9.560057 12.219479 10.643698 11.936059 42 H 9.201901 8.559955 10.313887 9.743594 10.567746 43 H 2.922728 4.331395 4.262084 5.333496 5.311484 44 H 9.617368 8.175366 10.319333 8.984223 10.033900 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391489 3.253422 0.000000 34 H 10.035036 2.624604 1.777895 0.000000 35 H 8.327134 3.063753 4.293680 4.776393 0.000000 36 H 10.051189 2.499672 4.737256 4.548962 1.775327 37 H 9.100371 2.477619 4.869489 4.902229 1.773601 38 H 8.749100 4.050800 2.623462 3.475720 3.515340 39 H 10.607597 4.338709 4.556629 4.591120 3.577912 40 H 13.995226 4.506993 6.160087 4.655283 6.451554 41 H 13.084062 5.825242 6.625251 6.122084 5.582200 42 H 11.835754 4.954638 3.585173 2.555093 6.888364 43 H 6.648647 5.159467 4.729094 5.471397 5.943886 44 H 11.004818 7.017024 4.781385 5.205468 7.182833 45 H 4.589039 6.864611 5.936773 7.126612 6.755710 46 H 4.603403 5.596525 4.538515 6.066261 3.864395 47 H 2.682276 8.978470 7.732643 9.167382 8.253986 48 H 2.681948 8.070716 6.738253 8.390467 6.131583 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744476 2.431736 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468388 7.230286 4.530650 5.379825 4.749973 43 H 6.824718 5.582047 6.726635 8.407056 9.393809 44 H 7.344635 8.397323 3.695711 4.728300 7.239855 45 H 8.044810 6.774700 7.494913 9.373504 11.223230 46 H 5.568678 4.953057 4.426537 6.084751 9.539649 47 H 9.784069 8.576062 8.855137 10.816780 13.327651 48 H 7.891439 7.240318 6.482551 8.147982 11.964913 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538550 7.691859 0.000000 44 H 5.900401 4.174195 9.359149 0.000000 45 H 11.714879 9.230586 2.256953 10.077121 0.000000 46 H 8.548098 8.031470 4.806123 7.457633 4.302994 47 H 13.267254 11.111926 4.707958 11.229773 2.452759 48 H 10.590148 10.157847 6.355351 8.966673 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690226 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1369133273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2296. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3250 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2296. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2431 662. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 Conv=0.92D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003435 -0.000002417 2 9 0.000000463 -0.000002910 -0.000000810 3 9 -0.000000076 0.000000874 -0.000000196 4 8 -0.000000279 0.000001552 0.000000638 5 7 -0.000000160 -0.000001382 0.000003293 6 7 0.000000177 -0.000000072 -0.000001481 7 7 -0.000000567 0.000000180 0.000004106 8 7 -0.000000356 -0.000001495 0.000005877 9 7 -0.000000487 0.000003569 0.000000080 10 6 0.000000032 -0.000000050 0.000000119 11 6 0.000000270 -0.000000496 -0.000001859 12 6 0.000000057 -0.000001605 0.000001452 13 6 -0.000000002 0.000000175 -0.000000014 14 6 0.000000218 0.000001116 -0.000003199 15 6 0.000000374 -0.000001133 -0.000001879 16 6 0.000000166 -0.000001269 -0.000000405 17 6 -0.000000315 0.000001843 0.000000315 18 6 0.000000298 -0.000001061 -0.000001690 19 6 0.000000172 -0.000001037 -0.000000536 20 6 -0.000000316 0.000002098 0.000000328 21 6 -0.000000167 -0.000002230 0.000004312 22 6 0.000000599 -0.000002876 -0.000002151 23 6 -0.000000027 0.000000655 -0.000000186 24 6 0.000000168 -0.000000116 -0.000001301 25 6 -0.000000742 0.000000076 0.000005814 26 6 0.000000276 -0.000000990 -0.000001531 27 6 -0.000000152 0.000001730 -0.000000753 28 6 0.000000111 -0.000000077 -0.000001083 29 6 -0.000000353 0.000002693 -0.000000448 30 6 -0.000000203 0.000001777 -0.000000590 31 6 -0.000000143 0.000002776 -0.000000367 32 1 0.000000458 -0.000001646 -0.000002353 33 1 0.000000031 -0.000001677 0.000001579 34 1 0.000000245 -0.000002932 0.000001031 35 1 0.000000027 0.000002281 -0.000002755 36 1 0.000000163 0.000001554 -0.000003261 37 1 0.000000405 0.000000744 -0.000004565 38 1 -0.000000427 0.000001666 0.000001976 39 1 -0.000000443 0.000002987 0.000000709 40 1 0.000000373 -0.000002202 -0.000000874 41 1 -0.000000485 0.000003423 0.000000603 42 1 0.000000031 -0.000003675 0.000003926 43 1 0.000000739 -0.000003887 -0.000002344 44 1 -0.000000881 0.000001074 0.000006777 45 1 0.000000515 -0.000002382 -0.000001955 46 1 -0.000000221 0.000002409 -0.000000601 47 1 0.000000250 -0.000000722 -0.000001334 48 1 -0.000000497 0.000004102 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000001850 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 0.000000066 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= -3.18D-12 DEPred=-2.27D-12 R= 1.40D+00 Trust test= 1.40D+00 RLast= 5.49D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00243 0.00313 0.00369 0.00571 Eigenvalues --- 0.00720 0.00961 0.01397 0.01422 0.01472 Eigenvalues --- 0.01719 0.01747 0.01891 0.02002 0.02019 Eigenvalues --- 0.02081 0.02086 0.02108 0.02119 0.02130 Eigenvalues --- 0.02132 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02249 0.02402 Eigenvalues --- 0.02444 0.02591 0.02904 0.03758 0.04147 Eigenvalues --- 0.04728 0.04904 0.05256 0.05504 0.05578 Eigenvalues --- 0.05617 0.05765 0.05904 0.06165 0.07076 Eigenvalues --- 0.07912 0.08198 0.08345 0.09415 0.12693 Eigenvalues --- 0.13988 0.15182 0.15646 0.15954 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16018 Eigenvalues --- 0.16021 0.16052 0.16148 0.16229 0.17024 Eigenvalues --- 0.17881 0.18853 0.19502 0.20176 0.21958 Eigenvalues --- 0.22416 0.22689 0.22993 0.23806 0.23969 Eigenvalues --- 0.24102 0.24312 0.24769 0.24933 0.24993 Eigenvalues --- 0.25116 0.25532 0.25783 0.25897 0.26199 Eigenvalues --- 0.26438 0.27616 0.28410 0.28785 0.30283 Eigenvalues --- 0.31058 0.31728 0.33237 0.34265 0.34431 Eigenvalues --- 0.34537 0.34666 0.34686 0.34835 0.35101 Eigenvalues --- 0.35286 0.35436 0.35469 0.35530 0.35550 Eigenvalues --- 0.35634 0.35652 0.35729 0.35909 0.36097 Eigenvalues --- 0.36302 0.40694 0.41005 0.41201 0.41254 Eigenvalues --- 0.41989 0.42494 0.43945 0.44165 0.45118 Eigenvalues --- 0.45760 0.46135 0.46280 0.46813 0.47101 Eigenvalues --- 0.47167 0.48095 0.48634 0.49557 0.50485 Eigenvalues --- 0.51203 0.53058 0.53691 0.54686 0.59307 Eigenvalues --- 0.62942 0.63628 1.25457 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-1.11801650D-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: 0.68157 0.31843 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.517416D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764626 -1.779005 2.571623 2 9 0 -3.577944 -1.141514 1.742148 3 9 0 -7.049238 -1.128207 -1.421994 4 8 0 -0.882563 0.275556 -1.279017 5 7 0 -2.123197 2.064599 0.713468 6 7 0 1.551761 -1.020321 0.239905 7 7 0 -1.800080 2.771351 -0.406113 8 7 0 -3.448346 3.818627 0.736198 9 7 0 8.669010 0.995316 -1.657372 10 6 0 -1.573939 -0.217092 -0.145689 11 6 0 -0.893075 -1.575070 0.259506 12 6 0 -1.444135 0.809575 1.015599 13 6 0 -3.058591 -0.466751 -0.481631 14 6 0 -0.817756 -2.546007 -0.933345 15 6 0 0.480074 -1.401050 0.869798 16 6 0 -3.987631 -0.912006 0.464230 17 6 0 -3.547653 -0.258125 -1.777347 18 6 0 2.666306 -0.991924 1.061876 19 6 0 -5.327003 -1.141908 0.183007 20 6 0 -4.884475 -0.474672 -2.111936 21 6 0 -3.106059 2.705572 1.374888 22 6 0 2.426606 -1.372740 2.361089 23 6 0 -5.751818 -0.913163 -1.120100 24 6 0 3.961469 -0.571617 0.496736 25 6 0 -2.626038 3.808175 -0.345841 26 6 0 5.140290 -0.573770 1.265524 27 6 0 4.034153 -0.154667 -0.844827 28 6 0 6.350448 -0.172456 0.718026 29 6 0 5.239553 0.248621 -1.403850 30 6 0 6.409248 0.243040 -0.624685 31 6 0 7.655301 0.657724 -1.194207 32 1 0 -1.532368 -2.017122 1.027979 33 1 0 -0.385827 1.023938 1.176945 34 1 0 -1.875779 0.421032 1.936851 35 1 0 -0.169080 -2.144348 -1.712796 36 1 0 -1.810891 -2.717480 -1.355356 37 1 0 -0.414398 -3.507645 -0.605140 38 1 0 -1.073536 1.232798 -1.346147 39 1 0 -2.850986 0.076202 -2.536230 40 1 0 -6.007232 -1.485273 0.952602 41 1 0 -5.250255 -0.309652 -3.118732 42 1 0 -3.527964 2.336190 2.298730 43 1 0 3.116157 -1.435578 3.189715 44 1 0 -2.627366 4.577356 -1.105680 45 1 0 5.118949 -0.893938 2.301297 46 1 0 3.130172 -0.150614 -1.441429 47 1 0 7.251160 -0.179652 1.321757 48 1 0 5.281538 0.568505 -2.439252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466804 0.000000 3 F 8.799374 4.697005 0.000000 4 O 4.664962 4.289592 6.326047 0.000000 5 N 5.154178 3.667919 6.246606 2.951244 0.000000 6 N 2.575285 5.346523 8.760750 3.148390 4.821443 7 N 6.012517 4.804825 6.617569 2.798712 1.362852 8 N 7.242334 5.062779 6.488095 4.816397 2.198443 9 N 9.384058 12.888393 15.862789 9.586123 11.101171 10 C 3.910530 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741735 2.981235 6.412023 2.421942 1.458593 13 C 5.065704 2.381224 4.152959 2.433503 2.951432 14 C 3.921355 4.092616 6.409392 2.843397 5.066938 15 C 1.766360 4.158830 7.875106 3.047161 4.337301 16 C 5.270364 1.361466 3.602502 3.753753 3.521137 17 C 6.310496 3.628793 3.625523 2.763304 3.691650 18 C 2.552493 6.282977 10.028957 4.436299 5.692368 19 C 6.574140 2.343101 2.354211 4.888738 4.563709 20 C 7.453143 4.123792 2.364176 4.155947 4.696324 21 C 6.043658 3.893280 6.170014 4.229907 1.346974 22 C 1.723820 6.040793 10.206034 5.188241 5.935542 23 C 7.539398 3.601434 1.349327 5.014772 5.039437 24 C 3.997843 7.662806 11.190487 5.228351 6.634740 25 C 7.157149 5.455754 6.714959 4.048446 2.101201 26 C 4.722809 8.749692 12.494589 6.593240 7.747516 27 C 5.000041 8.100021 11.141026 4.954565 6.728030 28 C 6.100675 10.028005 13.603115 7.517004 8.763966 29 C 6.319860 9.464568 12.365693 6.123448 7.873430 30 C 6.794617 10.356781 13.551638 7.321184 8.826741 31 C 8.221954 11.749265 14.814348 8.546834 10.061687 32 H 2.777718 2.336902 6.101508 3.316753 4.136235 33 H 3.335440 3.898493 7.469087 2.615066 2.077556 34 H 3.494973 2.318799 6.359769 3.368894 2.063782 35 H 4.400173 4.956073 6.960868 2.559913 5.236465 36 H 4.789070 3.898805 5.474533 3.134627 5.219756 37 H 3.803961 4.595254 7.095779 3.871162 5.975669 38 H 5.272448 4.631089 6.425661 0.978411 2.456765 39 H 6.527219 4.507307 4.507487 2.344145 3.878651 40 H 6.968900 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775327 5.486467 42 H 5.952783 3.522315 6.184270 4.903532 2.135459 43 H 2.455541 6.855138 11.166808 6.235969 6.770072 44 H 8.088973 6.459040 7.225403 4.645413 3.142838 45 H 4.451579 8.718366 12.727237 7.085514 7.982658 46 H 4.934780 7.491053 10.226263 4.038570 6.094969 47 H 6.796706 10.879862 14.592097 8.551531 9.658429 48 H 7.142980 9.944783 12.488463 6.279181 8.185845 6 7 8 9 10 6 N 0.000000 7 N 5.101858 0.000000 8 N 6.975873 2.262398 0.000000 9 N 7.636601 10.692137 12.670066 0.000000 10 C 3.250210 3.008280 4.536315 10.424640 0.000000 11 C 2.507061 4.489664 5.987371 10.085374 1.572216 12 C 3.595222 2.448781 3.626199 10.462074 1.555470 13 C 4.699192 3.474889 4.472077 11.876726 1.542523 14 C 3.052679 5.432976 7.086321 10.152040 2.572171 15 C 1.300090 4.923005 6.534169 8.898754 2.579136 16 C 5.544991 4.371498 4.769033 12.974191 2.584728 17 C 5.536630 3.756596 4.790373 12.281383 2.561159 18 C 1.385154 6.022112 7.786940 6.883015 4.476411 19 C 6.880074 5.300928 5.333130 14.277363 3.879280 20 C 6.874157 4.791658 5.348527 13.640544 3.859031 21 C 6.071718 2.209496 1.328148 12.278918 3.633388 22 C 2.321416 6.534200 8.006599 7.792517 4.860434 23 C 7.429896 5.449922 5.580471 14.556484 4.346109 24 C 2.464546 6.722055 8.616087 5.408919 5.583829 25 C 6.411824 1.326968 1.359084 11.713684 4.165303 26 C 3.758835 7.883714 9.661160 4.843265 6.870198 27 C 2.843988 6.541584 8.618265 4.844026 5.651848 28 C 4.896414 8.738467 10.580428 3.518798 7.971444 29 C 4.232251 7.544274 9.633501 3.518949 6.944316 30 C 5.093013 8.592625 10.573977 2.595936 8.010770 31 C 6.490432 9.720738 11.705074 1.164516 9.329714 32 H 3.335645 5.005773 6.149153 10.970597 2.149264 33 H 2.968382 2.749479 4.169360 9.488111 2.168208 34 H 4.087195 3.319520 3.931690 11.155304 2.198928 35 H 2.835097 5.341505 7.232442 9.379360 2.853728 36 H 4.090555 5.570318 7.055250 11.122248 2.787720 37 H 3.281260 6.433157 8.042281 10.192750 3.519002 38 H 3.805823 1.943881 4.081960 9.750408 1.947737 39 H 5.319161 3.592440 5.007132 11.589973 2.726087 40 H 7.606740 6.137189 5.892884 15.111498 4.740107 41 H 7.619247 5.362330 5.928747 14.056474 4.728937 42 H 6.427172 3.239001 2.155334 12.892434 4.038892 43 H 3.364692 7.402542 8.758945 7.761293 5.882740 44 H 7.114049 2.106050 2.154574 11.863536 5.001801 45 H 4.121909 8.284768 9.902341 5.642984 7.158255 46 H 2.464682 5.823843 7.985852 5.660257 4.879757 47 H 5.861763 9.675686 11.437156 3.502294 8.946349 48 H 4.859371 7.689961 9.841629 3.502637 7.271531 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930734 3.090096 0.000000 15 C 1.512706 2.934400 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830311 4.512653 17 C 3.595817 3.655861 1.400567 3.660476 4.953407 18 C 3.695003 4.488125 5.952534 4.305203 2.232462 19 C 4.455692 4.424721 2.458307 4.852941 5.853288 20 C 4.771361 4.823557 2.447817 4.713566 6.207036 21 C 4.946238 2.546739 3.675941 6.176031 5.475382 22 C 3.934192 4.642788 6.244138 4.770297 2.452292 23 C 5.093997 5.107364 2.803640 5.200578 6.560046 24 C 4.962842 5.603345 7.088684 5.365105 3.598228 25 C 5.687612 3.498859 4.298899 6.632547 6.185607 26 C 6.198078 6.732813 8.383654 6.650043 4.749590 27 C 5.245443 5.865373 7.108891 5.409933 4.138223 28 C 7.392307 7.861836 9.489774 7.729420 5.999481 29 C 6.610728 7.130224 8.379823 6.687475 5.526620 30 C 7.577021 8.042831 9.495486 7.752655 6.331794 31 C 8.953959 9.365150 10.796281 9.062265 7.744840 32 H 1.093004 2.828102 2.648005 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169460 2.593201 34 H 2.786327 1.089030 2.834830 4.261545 3.163642 35 H 2.176745 4.218479 3.560810 1.090713 2.764721 36 H 2.180657 4.265684 2.717708 1.092617 3.454392 37 H 2.170620 4.724992 4.031631 1.093235 2.722732 38 H 3.239569 2.427819 2.752508 3.809882 3.776409 39 H 3.791602 3.890058 2.135245 3.685002 4.987911 40 H 5.161690 5.108048 3.433496 5.622509 6.488381 41 H 5.656747 5.729914 3.432546 5.424412 7.066555 42 H 5.137998 2.884323 3.975826 6.451929 5.663318 43 H 4.967849 5.528450 7.248788 5.805890 3.511715 44 H 6.536347 4.482859 5.100823 7.351645 7.021398 45 H 6.385710 6.901381 8.648661 6.959649 4.881139 46 H 4.594428 5.280459 6.270721 4.645664 3.732075 47 H 8.330914 8.756738 10.470224 8.705890 6.895192 48 H 7.071355 7.564972 8.629125 7.012085 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681201 6.871166 0.000000 19 C 1.387753 2.791084 8.042878 0.000000 20 C 2.762648 1.394968 8.207004 2.430596 0.000000 21 C 3.833189 4.349148 6.862190 4.599595 5.043278 22 C 6.704684 7.352604 1.374930 8.057032 8.617794 23 C 2.371172 2.391525 8.696667 1.389561 1.388631 24 C 7.956451 7.852175 1.474276 9.311249 9.223085 25 C 4.978982 4.408330 7.282274 5.663763 5.153873 26 C 9.169265 9.210812 2.517325 10.538446 10.578893 27 C 8.163101 7.639639 2.491490 9.469019 9.013872 28 C 10.367605 10.208165 3.789811 11.729831 11.589803 29 C 9.485658 8.809726 3.773640 10.775147 10.174501 30 C 10.517365 10.035920 4.287102 11.845254 11.413817 31 C 11.864752 11.255443 5.718507 13.178604 12.624204 32 H 2.750893 3.876248 4.322157 3.984875 4.845084 33 H 4.150763 4.513166 3.659571 5.485801 5.770650 34 H 2.899228 4.129369 4.836585 4.174889 5.123204 35 H 4.565024 3.869981 4.131137 5.585975 5.018175 36 H 3.362861 3.040205 5.372694 4.148738 3.879371 37 H 4.544105 4.663768 4.312602 5.509226 5.608114 38 H 4.045936 2.920623 4.973366 5.105832 4.245603 39 H 3.357272 1.083061 6.672912 3.874106 2.149085 40 H 2.155442 3.874022 8.688244 1.083000 3.416620 41 H 3.846384 2.168138 8.978580 3.405881 1.083820 42 H 3.758651 4.831693 7.139687 4.450841 5.403243 43 H 7.626677 8.394312 2.219661 8.967356 9.645774 44 H 5.869244 4.967890 7.983616 6.454358 5.624062 45 H 9.290045 9.599458 2.749769 10.661452 10.941705 46 H 7.407724 6.687133 2.681326 8.668637 8.049172 47 H 11.295225 11.234988 4.663498 12.666209 12.615503 48 H 9.825458 8.892472 4.640288 11.060872 10.224636 21 22 23 24 25 21 C 0.000000 22 C 6.943746 0.000000 23 C 5.130326 8.900365 0.000000 24 C 7.839711 2.544290 9.852855 0.000000 25 C 2.099300 7.726485 5.714981 7.955361 0.000000 26 C 8.875152 3.033595 11.155465 1.407359 9.061666 27 C 8.005668 3.787586 9.819181 1.406742 7.766032 28 C 9.906566 4.420054 12.263450 2.432184 9.876970 29 C 9.132756 4.971544 11.056242 2.432801 8.698122 30 C 10.030126 5.233262 12.225946 2.812984 9.717219 31 C 11.251702 6.640946 13.499037 4.244404 10.786612 32 H 4.990059 4.226805 4.861761 5.705607 6.084208 33 H 3.204174 3.880212 6.150010 4.680541 3.884507 34 H 2.654904 4.680610 5.113580 6.093665 4.152868 35 H 6.456110 4.891779 5.747526 4.941351 6.583140 36 H 6.208155 5.794538 4.340715 6.430794 6.653402 37 H 7.054758 4.629000 5.956892 5.383550 7.647209 38 H 3.701924 5.725680 5.151948 5.657155 3.169139 39 H 4.719692 7.344122 3.376254 7.485192 4.333132 40 H 5.114520 8.551381 2.165327 10.020857 6.413971 41 H 5.820805 9.491722 2.147167 9.899298 5.615331 42 H 1.080709 7.015480 5.214615 8.233719 3.158159 43 H 7.691469 1.079839 9.873621 2.951798 8.542243 44 H 3.144191 8.541941 6.317294 8.514247 1.081201 45 H 9.025822 2.735240 11.396486 2.167969 9.439387 46 H 7.414851 4.055581 8.920453 2.150531 7.071512 47 H 10.751712 5.077400 13.250589 3.414141 10.781590 48 H 9.458674 5.912896 11.210283 3.415039 8.798159 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794950 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161355 8.101707 7.543626 8.420742 33 H 5.753129 5.001290 6.857068 6.237509 7.073099 34 H 7.117973 6.557169 8.337180 7.862440 8.673801 35 H 6.287012 4.730684 7.231978 5.922420 7.082232 36 H 7.731974 6.402593 8.796791 7.649109 8.767511 37 H 6.554508 5.575798 7.657507 6.834811 7.786538 38 H 6.978262 5.316471 7.832694 6.389603 7.582360 39 H 8.873347 7.093608 9.763115 8.171220 9.456943 40 H 11.189102 10.287404 12.429432 11.621077 12.635026 41 H 11.280731 9.560068 12.219487 10.643710 11.936070 42 H 9.201848 8.559903 10.313824 9.743531 10.567679 43 H 2.922727 4.331395 4.262084 5.333496 5.311483 44 H 9.617338 8.175323 10.319291 8.984167 10.033845 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414516 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823755 0.000000 33 H 8.391437 3.253428 0.000000 34 H 10.034990 2.624610 1.777895 0.000000 35 H 8.327153 3.063753 4.293672 4.776392 0.000000 36 H 10.051207 2.499673 4.737253 4.548967 1.775327 37 H 9.100404 2.477618 4.869486 4.902230 1.773601 38 H 8.749079 4.050800 2.623463 3.475721 3.515335 39 H 10.607604 4.338703 4.556630 4.591121 3.577918 40 H 13.995215 4.506989 6.160086 4.655282 6.451569 41 H 13.084074 5.825234 6.625252 6.122084 5.582213 42 H 11.835678 4.954648 3.585168 2.555093 6.888371 43 H 6.648647 5.159465 4.729097 5.471389 5.943883 44 H 11.004753 7.017026 4.781385 5.205469 7.182830 45 H 4.589039 6.864612 5.936748 7.126583 6.755718 46 H 4.603403 5.596527 4.538470 6.066227 3.864412 47 H 2.682276 8.978472 7.732604 9.167343 8.253999 48 H 2.681948 8.070717 6.738200 8.390424 6.131603 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018516 4.843073 0.000000 39 H 3.206387 4.744473 2.431736 0.000000 40 H 4.945127 6.147873 6.083874 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468405 7.230294 4.530653 5.379840 4.749990 43 H 6.824716 5.582044 6.726648 8.407063 9.393794 44 H 7.344630 8.397321 3.695711 4.728305 7.239854 45 H 8.044818 6.774716 7.494913 9.373510 11.223215 46 H 5.568691 4.953082 4.426519 6.084759 9.539647 47 H 9.784082 8.576086 8.855127 10.816786 13.327636 48 H 7.891456 7.240350 6.482525 8.147989 11.964908 41 42 43 44 45 41 H 0.000000 42 H 6.270220 0.000000 43 H 10.538552 7.691842 0.000000 44 H 5.900404 4.174195 9.359158 0.000000 45 H 11.714884 9.230539 2.256953 10.077100 0.000000 46 H 8.548111 8.031424 4.806124 7.457592 4.302994 47 H 13.267261 11.111861 4.707957 11.229730 2.452758 48 H 10.590162 10.157781 6.355352 8.966608 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690223 0.0620592 0.0589317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1375116033 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3153. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 751. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2413 715. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000655 -0.000003468 -0.000002607 2 9 0.000000438 -0.000002904 -0.000000827 3 9 -0.000000066 0.000000856 -0.000000215 4 8 -0.000000228 0.000001635 0.000000669 5 7 -0.000000372 -0.000001183 0.000003398 6 7 0.000000285 -0.000000157 -0.000001517 7 7 -0.000000353 0.000000410 0.000004159 8 7 -0.000000411 -0.000001692 0.000006007 9 7 -0.000000522 0.000003477 0.000000050 10 6 -0.000000085 -0.000000070 0.000000113 11 6 0.000000335 -0.000000551 -0.000001913 12 6 0.000000081 -0.000001628 0.000001393 13 6 -0.000000035 0.000000190 -0.000000133 14 6 0.000000219 0.000001098 -0.000003219 15 6 0.000000212 -0.000001040 -0.000001624 16 6 0.000000180 -0.000001241 -0.000000431 17 6 -0.000000168 0.000001900 0.000000494 18 6 0.000000272 -0.000001113 -0.000001712 19 6 0.000000247 -0.000001070 -0.000000492 20 6 -0.000000334 0.000002106 0.000000300 21 6 -0.000000233 -0.000002411 0.000004312 22 6 0.000000633 -0.000002726 -0.000002052 23 6 -0.000000121 0.000000614 -0.000000161 24 6 0.000000216 -0.000000077 -0.000001337 25 6 -0.000000647 -0.000000017 0.000005627 26 6 0.000000268 -0.000000943 -0.000001566 27 6 -0.000000151 0.000001723 -0.000000725 28 6 0.000000067 -0.000000027 -0.000001218 29 6 -0.000000254 0.000002658 -0.000000311 30 6 -0.000000163 0.000001791 -0.000000657 31 6 -0.000000192 0.000002795 -0.000000300 32 1 0.000000499 -0.000001649 -0.000002321 33 1 0.000000052 -0.000001695 0.000001565 34 1 0.000000228 -0.000002924 0.000000995 35 1 0.000000005 0.000002293 -0.000002724 36 1 0.000000173 0.000001544 -0.000003269 37 1 0.000000411 0.000000715 -0.000004568 38 1 -0.000000449 0.000001657 0.000001980 39 1 -0.000000434 0.000003009 0.000000720 40 1 0.000000358 -0.000002219 -0.000000901 41 1 -0.000000501 0.000003428 0.000000576 42 1 0.000000019 -0.000003642 0.000003868 43 1 0.000000768 -0.000003881 -0.000002365 44 1 -0.000000885 0.000001107 0.000006781 45 1 0.000000469 -0.000002413 -0.000001905 46 1 -0.000000252 0.000002392 -0.000000607 47 1 0.000000259 -0.000000731 -0.000001338 48 1 -0.000000494 0.000004071 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006781 RMS 0.000001851 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 0.000000045 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 DE= -1.59D-11 DEPred=-2.52D-11 R= 6.32D-01 Trust test= 6.32D-01 RLast= 5.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00238 0.00304 0.00366 0.00530 Eigenvalues --- 0.00711 0.00959 0.01384 0.01430 0.01473 Eigenvalues --- 0.01713 0.01746 0.01917 0.02003 0.02020 Eigenvalues --- 0.02081 0.02088 0.02108 0.02121 0.02130 Eigenvalues --- 0.02135 0.02142 0.02162 0.02166 0.02191 Eigenvalues --- 0.02198 0.02227 0.02235 0.02250 0.02397 Eigenvalues --- 0.02443 0.02591 0.02892 0.03762 0.04318 Eigenvalues --- 0.04816 0.04943 0.05247 0.05506 0.05605 Eigenvalues --- 0.05621 0.05794 0.05870 0.06251 0.07112 Eigenvalues --- 0.07901 0.08228 0.08342 0.09419 0.12695 Eigenvalues --- 0.14371 0.15152 0.15797 0.15946 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16006 0.16017 Eigenvalues --- 0.16021 0.16062 0.16151 0.16278 0.17118 Eigenvalues --- 0.17886 0.18881 0.19445 0.20327 0.21983 Eigenvalues --- 0.22421 0.22751 0.23030 0.23861 0.23980 Eigenvalues --- 0.24102 0.24338 0.24801 0.24989 0.24997 Eigenvalues --- 0.25132 0.25544 0.25788 0.25929 0.26297 Eigenvalues --- 0.26556 0.27605 0.28464 0.28842 0.30356 Eigenvalues --- 0.30999 0.31788 0.32939 0.34270 0.34429 Eigenvalues --- 0.34539 0.34655 0.34689 0.34849 0.35091 Eigenvalues --- 0.35303 0.35436 0.35475 0.35535 0.35554 Eigenvalues --- 0.35634 0.35654 0.35737 0.35908 0.36109 Eigenvalues --- 0.36206 0.40683 0.41123 0.41225 0.41313 Eigenvalues --- 0.41983 0.42504 0.43979 0.44152 0.45100 Eigenvalues --- 0.45759 0.46151 0.46299 0.46805 0.47096 Eigenvalues --- 0.47170 0.48126 0.48661 0.49493 0.50703 Eigenvalues --- 0.51212 0.53100 0.53721 0.54680 0.59219 Eigenvalues --- 0.62865 0.63549 1.25582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-4.14176295D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.74952 0.25048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 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-3.14003 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D102 0.00554 -0.00000 -0.00000 0.00000 -0.00000 0.00554 D103 0.00168 -0.00000 -0.00000 0.00000 0.00000 0.00169 D104 -3.13656 0.00000 0.00000 0.00000 0.00000 -3.13656 D105 3.13986 0.00000 0.00000 0.00000 0.00000 3.13987 D106 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 -0.00000 -0.00000 -0.00124 D108 -3.14131 -0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 -0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13729 -0.00000 -0.00000 -0.00000 -0.00000 3.13729 D112 -0.00267 -0.00000 -0.00000 -0.00000 -0.00000 -0.00267 D113 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D114 -3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000078 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.864719D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764627 -1.778980 2.571628 2 9 0 -3.577946 -1.141518 1.742144 3 9 0 -7.049231 -1.128220 -1.422008 4 8 0 -0.882563 0.275571 -1.279009 5 7 0 -2.123213 2.064601 0.713477 6 7 0 1.551766 -1.020313 0.239906 7 7 0 -1.800096 2.771360 -0.406100 8 7 0 -3.448379 3.818617 0.736205 9 7 0 8.669024 0.995275 -1.657385 10 6 0 -1.573940 -0.217083 -0.145686 11 6 0 -0.893071 -1.575060 0.259508 12 6 0 -1.444144 0.809582 1.015606 13 6 0 -3.058590 -0.466748 -0.481632 14 6 0 -0.817749 -2.545996 -0.933344 15 6 0 0.480077 -1.401035 0.869801 16 6 0 -3.987630 -0.912009 0.464226 17 6 0 -3.547649 -0.258120 -1.777349 18 6 0 2.666309 -0.991913 1.061877 19 6 0 -5.327000 -1.141917 0.182998 20 6 0 -4.884469 -0.474673 -2.111942 21 6 0 -3.106085 2.705563 1.374893 22 6 0 2.426608 -1.372719 2.361093 23 6 0 -5.751812 -0.913171 -1.120109 24 6 0 3.961475 -0.571616 0.496735 25 6 0 -2.626064 3.808176 -0.345830 26 6 0 5.140296 -0.573774 1.265522 27 6 0 4.034160 -0.154671 -0.844831 28 6 0 6.350457 -0.172470 0.718021 29 6 0 5.239562 0.248606 -1.403856 30 6 0 6.409258 0.243020 -0.624692 31 6 0 7.655313 0.657692 -1.194217 32 1 0 -1.532363 -2.017115 1.027981 33 1 0 -0.385837 1.023950 1.176954 34 1 0 -1.875787 0.421033 1.936856 35 1 0 -0.169074 -2.144333 -1.712793 36 1 0 -1.810883 -2.717471 -1.355355 37 1 0 -0.414388 -3.507633 -0.605139 38 1 0 -1.073540 1.232812 -1.346138 39 1 0 -2.850981 0.076211 -2.536229 40 1 0 -6.007230 -1.485287 0.952591 41 1 0 -5.250247 -0.309653 -3.118739 42 1 0 -3.527992 2.336174 2.298732 43 1 0 3.116159 -1.435553 3.189720 44 1 0 -2.627395 4.577359 -1.105666 45 1 0 5.118954 -0.893939 2.301295 46 1 0 3.130179 -0.150615 -1.441431 47 1 0 7.251169 -0.179671 1.321750 48 1 0 5.281549 0.568486 -2.439259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466805 0.000000 3 F 8.799375 4.697004 0.000000 4 O 4.664957 4.289592 6.326047 0.000000 5 N 5.154170 3.667915 6.246604 2.951245 0.000000 6 N 2.575284 5.346527 8.760750 3.148392 4.821456 7 N 6.012509 4.804822 6.617568 2.798714 1.362852 8 N 7.242326 5.062769 6.488083 4.816396 2.198443 9 N 9.384058 12.888404 15.862792 9.586134 11.101209 10 C 3.910526 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397301 2.406653 3.868652 12 C 3.741728 2.981234 6.412023 2.421941 1.458592 13 C 5.065702 2.381223 4.152959 2.433504 2.951431 14 C 3.921359 4.092613 6.409388 2.843400 5.066938 15 C 1.766359 4.158832 7.875106 3.047160 4.337303 16 C 5.270364 1.361466 3.602502 3.753753 3.521134 17 C 6.310495 3.628793 3.625523 2.763304 3.691649 18 C 2.552493 6.282982 10.028957 4.436300 5.692380 19 C 6.574140 2.343102 2.354211 4.888738 4.563707 20 C 7.453143 4.123792 2.364176 4.155947 4.696322 21 C 6.043651 3.893270 6.170004 4.229906 1.346974 22 C 1.723820 6.040796 10.206035 5.188238 5.935544 23 C 7.539399 3.601434 1.349327 5.014773 5.039435 24 C 3.997842 7.662812 11.190488 5.228355 6.634760 25 C 7.157141 5.455748 6.714951 4.048447 2.101200 26 C 4.722808 8.749700 12.494591 6.593243 7.747538 27 C 5.000041 8.100028 11.141027 4.954572 6.728056 28 C 6.100674 10.028014 13.603118 7.517010 8.763994 29 C 6.319860 9.464576 12.365695 6.123457 7.873461 30 C 6.794616 10.356791 13.551640 7.321192 8.826773 31 C 8.221953 11.749276 14.814351 8.546844 10.061723 32 H 2.777718 2.336902 6.101509 3.316753 4.136233 33 H 3.335432 3.898493 7.469086 2.615064 2.077556 34 H 3.494965 2.318798 6.359770 3.368894 2.063781 35 H 4.400176 4.956071 6.960862 2.559917 5.236466 36 H 4.789073 3.898800 5.474528 3.134631 5.219755 37 H 3.803967 4.595252 7.095775 3.871165 5.975669 38 H 5.272442 4.631088 6.425660 0.978411 2.456766 39 H 6.527217 4.507307 4.507487 2.344145 3.878651 40 H 6.968901 2.577400 2.617629 5.860279 5.267302 41 H 8.409394 5.207377 2.604860 4.775328 5.486466 42 H 5.952776 3.522304 6.184259 4.903530 2.135459 43 H 2.455541 6.855142 11.166810 6.235965 6.770072 44 H 8.088965 6.459034 7.225396 4.645414 3.142838 45 H 4.451577 8.718372 12.727238 7.085516 7.982676 46 H 4.934780 7.491060 10.226264 4.038578 6.094993 47 H 6.796706 10.879872 14.592100 8.551537 9.658457 48 H 7.142980 9.944792 12.488464 6.279192 8.185879 6 7 8 9 10 6 N 0.000000 7 N 5.101871 0.000000 8 N 6.975887 2.262398 0.000000 9 N 7.636601 10.692178 12.670122 0.000000 10 C 3.250214 3.008281 4.536312 10.424652 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595233 2.448781 3.626198 10.462100 1.555470 13 C 4.699194 3.474889 4.472070 11.876735 1.542523 14 C 3.052675 5.432979 7.086318 10.152029 2.572171 15 C 1.300090 4.923007 6.534170 8.898755 2.579136 16 C 5.544994 4.371496 4.769023 12.974200 2.584727 17 C 5.536631 3.756596 4.790365 12.281388 2.561159 18 C 1.385154 6.022122 7.786955 6.883015 4.476414 19 C 6.880075 5.300927 5.333118 14.277370 3.879280 20 C 6.874157 4.791658 5.348517 13.640548 3.859031 21 C 6.071731 2.209496 1.328148 12.278965 3.633385 22 C 2.321416 6.534200 8.006603 7.792517 4.860434 23 C 7.429897 5.449921 5.580459 14.556489 4.346108 24 C 2.464546 6.722075 8.616113 5.408919 5.583835 25 C 6.411837 1.326968 1.359084 11.713736 4.165301 26 C 3.758835 7.883736 9.661191 4.843265 6.870204 27 C 2.843989 6.541612 8.618299 4.844026 5.651856 28 C 4.896414 8.738495 10.580467 3.518798 7.971452 29 C 4.232252 7.544308 9.633543 3.518949 6.944326 30 C 5.093013 8.592659 10.574022 2.595936 8.010780 31 C 6.490432 9.720776 11.705125 1.164516 9.329725 32 H 3.335644 5.005773 6.149147 10.970596 2.149264 33 H 2.968396 2.749478 4.169362 9.488141 2.168208 34 H 4.087204 3.319520 3.931690 11.155329 2.198928 35 H 2.835092 5.341509 7.232441 9.379349 2.853729 36 H 4.090551 5.570321 7.055244 11.122237 2.787720 37 H 3.281253 6.433160 8.042278 10.192732 3.519002 38 H 3.805830 1.943884 4.081959 9.750429 1.947737 39 H 5.319160 3.592441 5.007126 11.589977 2.726087 40 H 7.606743 6.137187 5.892872 15.111506 4.740107 41 H 7.619246 5.362331 5.928738 14.056475 4.728937 42 H 6.427184 3.239001 2.155334 12.892481 4.038888 43 H 3.364692 7.402540 8.758949 7.761292 5.882740 44 H 7.114062 2.106050 2.154574 11.863592 5.001800 45 H 4.121908 8.284785 9.902367 5.642984 7.158259 46 H 2.464682 5.823870 7.985882 5.660257 4.879765 47 H 5.861763 9.675714 11.437197 3.502294 8.946357 48 H 4.859372 7.689999 9.841674 3.502637 7.271542 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090095 0.000000 15 C 1.512706 2.934401 3.901465 2.499324 0.000000 16 C 3.171410 3.120451 1.398578 3.830308 4.512654 17 C 3.595817 3.655861 1.400567 3.660474 4.953406 18 C 3.695003 4.488134 5.952536 4.305199 2.232462 19 C 4.455692 4.424721 2.458307 4.852937 5.853288 20 C 4.771361 4.823557 2.447817 4.713564 6.207036 21 C 4.946235 2.546739 3.675935 6.176027 5.475383 22 C 3.934193 4.642789 6.244138 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200575 6.560046 24 C 4.962841 5.603360 7.088688 5.365098 3.598228 25 C 5.687612 3.498859 4.298894 6.632547 6.185609 26 C 6.198077 6.732829 8.383659 6.650035 4.749589 27 C 5.245443 5.865392 7.108896 5.409925 4.138223 28 C 7.392306 7.861856 9.489780 7.729412 5.999481 29 C 6.610728 7.130246 8.379830 6.687466 5.526620 30 C 7.577021 8.042854 9.495493 7.752645 6.331795 31 C 8.953959 9.365175 10.796289 9.062254 7.744840 32 H 1.093004 2.828100 2.648006 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169462 2.593204 34 H 2.786326 1.089031 2.834830 4.261544 3.163643 35 H 2.176745 4.218481 3.560808 1.090713 2.764721 36 H 2.180657 4.265684 2.717705 1.092617 3.454392 37 H 2.170620 4.724992 4.031630 1.093235 2.722732 38 H 3.239570 2.427819 2.752507 3.809884 3.776409 39 H 3.791603 3.890058 2.135245 3.685002 4.987910 40 H 5.161690 5.108047 3.433496 5.622505 6.488382 41 H 5.656747 5.729914 3.432546 5.424410 7.066554 42 H 5.137994 2.884323 3.975818 6.451923 5.663320 43 H 4.967850 5.528450 7.248788 5.805891 3.511715 44 H 6.536347 4.482859 5.100820 7.351646 7.021400 45 H 6.385708 6.901393 8.648664 6.959642 4.881137 46 H 4.594429 5.280477 6.270726 4.645657 3.732075 47 H 8.330913 8.756758 10.470230 8.705882 6.895192 48 H 7.071355 7.564996 8.629132 7.012076 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681204 6.871167 0.000000 19 C 1.387753 2.791084 8.042880 0.000000 20 C 2.762648 1.394968 8.207004 2.430596 0.000000 21 C 3.833179 4.349141 6.862204 4.599585 5.043270 22 C 6.704686 7.352603 1.374930 8.057034 8.617794 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956456 7.852176 1.474276 9.311253 9.223086 25 C 4.978976 4.408326 7.282287 5.663756 5.153867 26 C 9.169271 9.210814 2.517325 10.538450 10.578894 27 C 8.163106 7.639641 2.491490 9.469023 9.013873 28 C 10.367612 10.208168 3.789811 11.729837 11.589805 29 C 9.485665 8.809730 3.773640 10.775152 10.174504 30 C 10.517373 10.035923 4.287102 11.845259 11.413820 31 C 11.864760 11.255448 5.718507 13.178610 12.624207 32 H 2.750894 3.876250 4.322156 3.984876 4.845086 33 H 4.150763 4.513165 3.659583 5.485801 5.770649 34 H 2.899228 4.129370 4.836594 4.174890 5.123205 35 H 4.565020 3.869979 4.131134 5.585970 5.018171 36 H 3.362856 3.040204 5.372691 4.148733 3.879369 37 H 4.544102 4.663768 4.312596 5.509222 5.608112 38 H 4.045935 2.920622 4.973370 5.105831 4.245602 39 H 3.357272 1.083061 6.672911 3.874106 2.149085 40 H 2.155442 3.874022 8.688247 1.083000 3.416620 41 H 3.846384 2.168138 8.978580 3.405881 1.083820 42 H 3.758639 4.831685 7.139701 4.450828 5.403234 43 H 7.626679 8.394311 2.219661 8.967359 9.645774 44 H 5.869239 4.967886 7.983629 6.454351 5.624056 45 H 9.290050 9.599459 2.749768 10.661455 10.941705 46 H 7.407729 6.687135 2.681326 8.668640 8.049172 47 H 11.295232 11.234991 4.663497 12.666215 12.615505 48 H 9.825465 8.892476 4.640288 11.060878 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130317 8.900366 0.000000 24 C 7.839736 2.544290 9.852857 0.000000 25 C 2.099300 7.726487 5.714974 7.955386 0.000000 26 C 8.875179 3.033594 11.155467 1.407359 9.061694 27 C 8.005698 3.787586 9.819183 1.406742 7.766064 28 C 9.906600 4.420053 12.263453 2.432184 9.877006 29 C 9.132793 4.971544 11.056245 2.432801 8.698163 30 C 10.030165 5.233262 12.225950 2.812984 9.717261 31 C 11.251746 6.640945 13.499041 4.244404 10.786660 32 H 4.990053 4.226805 4.861763 5.705606 6.084205 33 H 3.204177 3.880213 6.150010 4.680561 3.884508 34 H 2.654903 4.680612 5.113581 6.093679 4.152868 35 H 6.456108 4.891779 5.747521 4.941345 6.583142 36 H 6.208148 5.794538 4.340710 6.430789 6.653401 37 H 7.054754 4.629001 5.956889 5.383539 7.647209 38 H 3.701924 5.725678 5.151947 5.657165 3.169140 39 H 4.719687 7.344120 3.376254 7.485192 4.333128 40 H 5.114510 8.551384 2.165327 10.020862 6.413964 41 H 5.820798 9.491721 2.147167 9.899298 5.615325 42 H 1.080709 7.015485 5.214604 8.233744 3.158159 43 H 7.691473 1.079839 9.873623 2.951798 8.542244 44 H 3.144191 8.541943 6.317287 8.514272 1.081201 45 H 9.025846 2.735239 11.396488 2.167968 9.439410 46 H 7.414878 4.055581 8.920454 2.150531 7.071542 47 H 10.751749 5.077399 13.250593 3.414141 10.781627 48 H 9.458713 5.912896 11.210286 3.415039 8.798204 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831108 6.161355 8.101706 7.543626 8.420741 33 H 5.753149 5.001313 6.857091 6.237536 7.073126 34 H 7.117988 6.557186 8.337199 7.862460 8.673822 35 H 6.287005 4.730675 7.231970 5.922410 7.082223 36 H 7.731968 6.402586 8.796783 7.649101 8.767502 37 H 6.554496 5.575785 7.657492 6.834796 7.786522 38 H 6.978272 5.316486 7.832707 6.389621 7.582377 39 H 8.873348 7.093610 9.763116 8.171222 9.456946 40 H 11.189107 10.287408 12.429438 11.621082 12.635033 41 H 11.280731 9.560067 12.219487 10.643710 11.936070 42 H 9.201877 8.559931 10.313859 9.743567 10.567717 43 H 2.922727 4.331394 4.262083 5.333495 5.311483 44 H 9.617366 8.175357 10.319328 8.984210 10.033889 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391466 3.253427 0.000000 34 H 10.035014 2.624607 1.777895 0.000000 35 H 8.327143 3.063753 4.293675 4.776392 0.000000 36 H 10.051197 2.499673 4.737254 4.548965 1.775327 37 H 9.100386 2.477618 4.869488 4.902228 1.773601 38 H 8.749099 4.050800 2.623461 3.475721 3.515339 39 H 10.607608 4.338704 4.556629 4.591121 3.577917 40 H 13.995222 4.506990 6.160087 4.655283 6.451564 41 H 13.084075 5.825236 6.625251 6.122085 5.582209 42 H 11.835722 4.954641 3.585171 2.555093 6.888367 43 H 6.648646 5.159466 4.729097 5.471389 5.943884 44 H 11.004805 7.017024 4.781386 5.205468 7.182834 45 H 4.589039 6.864610 5.936764 7.126596 6.755711 46 H 4.603403 5.596527 4.538492 6.066243 3.864404 47 H 2.682276 8.978470 7.732628 9.167362 8.253990 48 H 2.681948 8.070717 6.738227 8.390446 6.131593 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018519 4.843075 0.000000 39 H 3.206389 4.744473 2.431736 0.000000 40 H 4.945121 6.147868 6.083873 4.957019 0.000000 41 H 4.553717 6.319081 4.792305 2.498937 4.304749 42 H 6.468396 7.230288 4.530652 5.379834 4.749977 43 H 6.824717 5.582046 6.726645 8.407061 9.393798 44 H 7.344630 8.397322 3.695712 4.728302 7.239847 45 H 8.044812 6.774705 7.494920 9.373510 11.223220 46 H 5.568684 4.953070 4.426534 6.084760 9.539650 47 H 9.784074 8.576071 8.855141 10.816789 13.327642 48 H 7.891448 7.240334 6.482546 8.147993 11.964913 41 42 43 44 45 41 H 0.000000 42 H 6.270211 0.000000 43 H 10.538551 7.691848 0.000000 44 H 5.900398 4.174195 9.359159 0.000000 45 H 11.714883 9.230564 2.256952 10.077123 0.000000 46 H 8.548110 8.031449 4.806123 7.457623 4.302994 47 H 13.267262 11.111898 4.707956 11.229769 2.452759 48 H 10.590162 10.157819 6.355351 8.966657 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1371931211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 -0.000000 -0.000001 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2863 1690. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003387 -0.000002501 2 9 0.000000408 -0.000002921 -0.000000835 3 9 -0.000000145 0.000000851 -0.000000251 4 8 -0.000000236 0.000001584 0.000000651 5 7 -0.000000566 -0.000001145 0.000003648 6 7 0.000000124 -0.000000151 -0.000001518 7 7 -0.000000403 0.000000313 0.000004014 8 7 -0.000000534 -0.000001741 0.000006237 9 7 -0.000000522 0.000003497 0.000000055 10 6 -0.000000119 -0.000000123 0.000000108 11 6 0.000000246 -0.000000454 -0.000001857 12 6 0.000000106 -0.000001697 0.000001486 13 6 -0.000000172 0.000000146 -0.000000007 14 6 0.000000226 0.000001145 -0.000003194 15 6 0.000000295 -0.000001165 -0.000001835 16 6 0.000000266 -0.000001198 -0.000000617 17 6 -0.000000086 0.000001851 0.000000579 18 6 0.000000411 -0.000001019 -0.000001635 19 6 0.000000298 -0.000001069 -0.000000428 20 6 -0.000000256 0.000002154 0.000000192 21 6 -0.000000089 -0.000002462 0.000004280 22 6 0.000000573 -0.000002897 -0.000002115 23 6 -0.000000142 0.000000604 -0.000000034 24 6 0.000000178 -0.000000094 -0.000001368 25 6 -0.000000475 0.000000112 0.000005471 26 6 0.000000223 -0.000000972 -0.000001514 27 6 -0.000000135 0.000001723 -0.000000728 28 6 0.000000111 -0.000000092 -0.000001028 29 6 -0.000000406 0.000002650 -0.000000448 30 6 -0.000000233 0.000001792 -0.000000648 31 6 -0.000000054 0.000002843 -0.000000368 32 1 0.000000498 -0.000001632 -0.000002371 33 1 0.000000025 -0.000001653 0.000001583 34 1 0.000000270 -0.000002889 0.000000971 35 1 0.000000011 0.000002273 -0.000002748 36 1 0.000000195 0.000001551 -0.000003249 37 1 0.000000414 0.000000743 -0.000004574 38 1 -0.000000411 0.000001626 0.000001967 39 1 -0.000000462 0.000002993 0.000000694 40 1 0.000000358 -0.000002208 -0.000000897 41 1 -0.000000521 0.000003433 0.000000540 42 1 0.000000089 -0.000003593 0.000003742 43 1 0.000000747 -0.000003878 -0.000002346 44 1 -0.000000898 0.000001123 0.000006765 45 1 0.000000533 -0.000002366 -0.000001946 46 1 -0.000000208 0.000002410 -0.000000598 47 1 0.000000275 -0.000000714 -0.000001322 48 1 -0.000000489 0.000004098 -0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006765 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000050 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= -1.96D-11 DEPred=-7.86D-12 R= 2.49D+00 Trust test= 2.49D+00 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00242 0.00311 0.00327 0.00544 Eigenvalues --- 0.00732 0.00961 0.01403 0.01419 0.01472 Eigenvalues --- 0.01720 0.01746 0.01904 0.02002 0.02020 Eigenvalues --- 0.02081 0.02087 0.02109 0.02120 0.02130 Eigenvalues --- 0.02133 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02250 0.02402 Eigenvalues --- 0.02444 0.02600 0.02908 0.03757 0.04299 Eigenvalues --- 0.04769 0.04916 0.05289 0.05505 0.05596 Eigenvalues --- 0.05621 0.05790 0.05908 0.06249 0.07119 Eigenvalues --- 0.07913 0.08211 0.08349 0.09415 0.12732 Eigenvalues --- 0.14241 0.15143 0.15747 0.15946 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16021 Eigenvalues --- 0.16021 0.16059 0.16149 0.16258 0.17094 Eigenvalues --- 0.17883 0.18811 0.19583 0.20190 0.21971 Eigenvalues --- 0.22421 0.22712 0.23046 0.23899 0.23979 Eigenvalues --- 0.24109 0.24326 0.24790 0.24971 0.24995 Eigenvalues --- 0.25124 0.25526 0.25784 0.25936 0.26264 Eigenvalues --- 0.26541 0.27635 0.28510 0.28847 0.30377 Eigenvalues --- 0.31023 0.31751 0.33131 0.34292 0.34433 Eigenvalues --- 0.34539 0.34660 0.34688 0.34848 0.35100 Eigenvalues --- 0.35302 0.35435 0.35474 0.35536 0.35551 Eigenvalues --- 0.35636 0.35654 0.35745 0.35911 0.36110 Eigenvalues --- 0.36274 0.40693 0.41078 0.41183 0.41280 Eigenvalues --- 0.41981 0.42508 0.43938 0.44118 0.45128 Eigenvalues --- 0.45762 0.46156 0.46313 0.46810 0.47098 Eigenvalues --- 0.47177 0.48160 0.48694 0.49499 0.50911 Eigenvalues --- 0.51244 0.53157 0.53717 0.54725 0.59402 Eigenvalues --- 0.62973 0.63489 1.25563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.75275934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.60068937D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 -0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 0.00000 0.00000 0.00000 0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A47 2.20724 0.00000 0.00000 0.00000 0.00000 2.20724 A48 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A55 2.14359 -0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09285 A78 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A79 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A80 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.08924 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A82 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A83 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00674 D2 3.11219 0.00000 0.00000 0.00000 0.00000 3.11220 D3 -0.00332 -0.00000 0.00000 0.00000 0.00000 -0.00332 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.79976 0.00000 0.00000 -0.00000 -0.00000 -2.79976 D6 -0.72222 -0.00000 0.00000 -0.00000 -0.00000 -0.72223 D7 1.40196 -0.00000 0.00000 -0.00000 -0.00000 1.40196 D8 3.12296 0.00000 0.00000 0.00000 0.00000 3.12296 D9 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D10 -0.98721 0.00000 0.00000 0.00000 0.00000 -0.98721 D11 1.10410 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0.00000 0.00000 0.00000 -0.00728 D85 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 0.00000 0.00000 -0.00001 -0.00001 -3.14063 D87 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D88 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09573 -0.00000 0.00000 -0.00005 -0.00005 -3.09579 D90 0.04636 -0.00000 0.00000 -0.00005 -0.00005 0.04631 D91 0.04698 -0.00000 0.00000 -0.00005 -0.00005 0.04692 D92 -3.09411 -0.00000 0.00000 -0.00005 -0.00005 -3.09416 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D102 0.00554 0.00000 0.00000 -0.00001 -0.00001 0.00553 D103 0.00169 0.00000 0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 0.00000 -0.00001 -0.00001 -3.13656 D105 3.13987 -0.00000 0.00000 0.00000 0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D108 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 0.00000 0.00000 0.00001 0.00001 3.13730 D112 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D114 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.652942D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764625 -1.778995 2.571618 2 9 0 -3.577945 -1.141525 1.742140 3 9 0 -7.049235 -1.128206 -1.422006 4 8 0 -0.882564 0.275572 -1.279011 5 7 0 -2.123208 2.064597 0.713486 6 7 0 1.551764 -1.020318 0.239900 7 7 0 -1.800093 2.771359 -0.406090 8 7 0 -3.448366 3.818616 0.736227 9 7 0 8.669024 0.995279 -1.657382 10 6 0 -1.573940 -0.217085 -0.145688 11 6 0 -0.893073 -1.575065 0.259499 12 6 0 -1.444140 0.809574 1.015608 13 6 0 -3.058591 -0.466746 -0.481633 14 6 0 -0.817751 -2.545995 -0.933358 15 6 0 0.480076 -1.401044 0.869793 16 6 0 -3.987631 -0.912009 0.464224 17 6 0 -3.547651 -0.258113 -1.777348 18 6 0 2.666307 -0.991918 1.061872 19 6 0 -5.327001 -1.141913 0.182998 20 6 0 -4.884473 -0.474661 -2.111940 21 6 0 -3.106073 2.705559 1.374909 22 6 0 2.426605 -1.372731 2.361086 23 6 0 -5.751815 -0.913161 -1.120108 24 6 0 3.961473 -0.571616 0.496733 25 6 0 -2.626057 3.808178 -0.345811 26 6 0 5.140282 -0.573715 1.265539 27 6 0 4.034170 -0.154727 -0.844849 28 6 0 6.350443 -0.172410 0.718039 29 6 0 5.239572 0.248552 -1.403873 30 6 0 6.409257 0.243023 -0.624691 31 6 0 7.655312 0.657696 -1.194215 32 1 0 -1.532364 -2.017123 1.027970 33 1 0 -0.385833 1.023940 1.176954 34 1 0 -1.875781 0.421023 1.936857 35 1 0 -0.169077 -2.144329 -1.712806 36 1 0 -1.810885 -2.717468 -1.355369 37 1 0 -0.414390 -3.507633 -0.605158 38 1 0 -1.073541 1.232813 -1.346136 39 1 0 -2.850984 0.076220 -2.536228 40 1 0 -6.007231 -1.485285 0.952590 41 1 0 -5.250251 -0.309635 -3.118736 42 1 0 -3.527977 2.336167 2.298748 43 1 0 3.116156 -1.435571 3.189713 44 1 0 -2.627389 4.577365 -1.105644 45 1 0 5.118930 -0.893831 2.301327 46 1 0 3.130198 -0.150715 -1.441464 47 1 0 7.251145 -0.179565 1.321784 48 1 0 5.281568 0.568387 -2.439289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466802 0.000000 3 F 8.799373 4.697004 0.000000 4 O 4.664957 4.289592 6.326047 0.000000 5 N 5.154167 3.667916 6.246604 2.951245 0.000000 6 N 2.575284 5.346526 8.760751 3.148392 4.821452 7 N 6.012508 4.804822 6.617566 2.798714 1.362852 8 N 7.242321 5.062771 6.488087 4.816398 2.198442 9 N 9.384059 12.888403 15.862794 9.586134 11.101203 10 C 3.910525 2.904225 5.695435 1.416027 2.499190 11 C 2.852270 3.097535 6.397302 2.406653 3.868653 12 C 3.741725 2.981235 6.412023 2.421941 1.458593 13 C 5.065700 2.381223 4.152959 2.433503 2.951431 14 C 3.921359 4.092615 6.409391 2.843399 5.066938 15 C 1.766359 4.158831 7.875107 3.047160 4.337301 16 C 5.270362 1.361466 3.602502 3.753752 3.521135 17 C 6.310493 3.628793 3.625524 2.763304 3.691649 18 C 2.552493 6.282980 10.028958 4.436299 5.692373 19 C 6.574138 2.343101 2.354212 4.888738 4.563707 20 C 7.453141 4.123792 2.364176 4.155947 4.696323 21 C 6.043645 3.893273 6.170008 4.229908 1.346974 22 C 1.723819 6.040793 10.206034 5.188238 5.935538 23 C 7.539397 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662810 11.190489 5.228354 6.634752 25 C 7.157138 5.455748 6.714952 4.048448 2.101201 26 C 4.722808 8.749688 12.494586 6.593231 7.747499 27 C 5.000042 8.100036 11.141034 4.954586 6.728083 28 C 6.100675 10.028004 13.603114 7.517000 8.763959 29 C 6.319860 9.464583 12.365702 6.123469 7.873484 30 C 6.794617 10.356789 13.551642 7.321192 8.826766 31 C 8.221954 11.749275 14.814353 8.546844 10.061717 32 H 2.777718 2.336903 6.101510 3.316753 4.136234 33 H 3.335430 3.898494 7.469087 2.615064 2.077556 34 H 3.494960 2.318800 6.359772 3.368894 2.063781 35 H 4.400177 4.956073 6.960866 2.559915 5.236466 36 H 4.789073 3.898803 5.474532 3.134629 5.219756 37 H 3.803968 4.595254 7.095779 3.871163 5.975670 38 H 5.272442 4.631088 6.425658 0.978411 2.456767 39 H 6.527216 4.507306 4.507488 2.344145 3.878652 40 H 6.968899 2.577400 2.617629 5.860279 5.267302 41 H 8.409393 5.207377 2.604860 4.775327 5.486466 42 H 5.952769 3.522307 6.184266 4.903531 2.135459 43 H 2.455540 6.855138 11.166808 6.235965 6.770067 44 H 8.088963 6.459034 7.225396 4.645416 3.142838 45 H 4.451578 8.718354 12.727230 7.085496 7.982612 46 H 4.934781 7.491076 10.226276 4.038610 6.095054 47 H 6.796706 10.879856 14.592093 8.551521 9.658405 48 H 7.142981 9.944804 12.488475 6.279213 8.185923 6 7 8 9 10 6 N 0.000000 7 N 5.101869 0.000000 8 N 6.975882 2.262398 0.000000 9 N 7.636602 10.692174 12.670112 0.000000 10 C 3.250214 3.008281 4.536313 10.424651 0.000000 11 C 2.507061 4.489665 5.987369 10.085375 1.572216 12 C 3.595228 2.448781 3.626198 10.462095 1.555470 13 C 4.699194 3.474888 4.472073 11.876735 1.542523 14 C 3.052676 5.432979 7.086320 10.152031 2.572171 15 C 1.300090 4.923007 6.534168 8.898755 2.579136 16 C 5.544993 4.371495 4.769026 12.974200 2.584727 17 C 5.536631 3.756595 4.790370 12.281389 2.561159 18 C 1.385154 6.022117 7.786945 6.883015 4.476412 19 C 6.880076 5.300925 5.333122 14.277370 3.879280 20 C 6.874157 4.791656 5.348522 13.640550 3.859031 21 C 6.071726 2.209496 1.328148 12.278956 3.633387 22 C 2.321416 6.534197 8.006594 7.792518 4.860432 23 C 7.429898 5.449919 5.580464 14.556490 4.346108 24 C 2.464547 6.722069 8.616102 5.408920 5.583833 25 C 6.411834 1.326968 1.359084 11.713730 4.165303 26 C 3.758836 7.883697 9.661140 4.843266 6.870191 27 C 2.843987 6.541644 8.618330 4.844026 5.651868 28 C 4.896415 8.738460 10.580420 3.518798 7.971441 29 C 4.232251 7.544337 9.633570 3.518949 6.944336 30 C 5.093013 8.592654 10.574011 2.595936 8.010779 31 C 6.490432 9.720772 11.705115 1.164516 9.329724 32 H 3.335644 5.005773 6.149149 10.970597 2.149264 33 H 2.968390 2.749479 4.169361 9.488135 2.168208 34 H 4.087199 3.319520 3.931689 11.155323 2.198928 35 H 2.835094 5.341508 7.232442 9.379351 2.853729 36 H 4.090552 5.570320 7.055248 11.122239 2.787720 37 H 3.281254 6.433160 8.042280 10.192733 3.519002 38 H 3.805829 1.943884 4.081962 9.750429 1.947737 39 H 5.319161 3.592441 5.007131 11.589979 2.726087 40 H 7.606743 6.137185 5.892875 15.111506 4.740107 41 H 7.619247 5.362328 5.928743 14.056478 4.728937 42 H 6.427178 3.239001 2.155334 12.892470 4.038889 43 H 3.364692 7.402538 8.758940 7.761295 5.882738 44 H 7.114060 2.106051 2.154575 11.863586 5.001802 45 H 4.121911 8.284721 9.902286 5.642984 7.158239 46 H 2.464680 5.823940 7.985952 5.660257 4.879790 47 H 5.861764 9.675661 11.437127 3.502294 8.946341 48 H 4.859370 7.690053 9.841730 3.502637 7.271559 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930734 3.090096 0.000000 15 C 1.512706 2.934400 3.901465 2.499323 0.000000 16 C 3.171411 3.120452 1.398578 3.830311 4.512654 17 C 3.595817 3.655861 1.400566 3.660475 4.953406 18 C 3.695003 4.488128 5.952535 4.305202 2.232462 19 C 4.455693 4.424721 2.458307 4.852940 5.853288 20 C 4.771361 4.823557 2.447817 4.713566 6.207036 21 C 4.946236 2.546739 3.675938 6.176029 5.475381 22 C 3.934192 4.642783 6.244136 4.770299 2.452292 23 C 5.093998 5.107364 2.803640 5.200578 6.560046 24 C 4.962842 5.603353 7.088687 5.365101 3.598228 25 C 5.687613 3.498859 4.298896 6.632548 6.185608 26 C 6.198079 6.732798 8.383649 6.650052 4.749591 27 C 5.245442 5.865411 7.108905 5.409911 4.138223 28 C 7.392308 7.861829 9.489771 7.729426 5.999482 29 C 6.610727 7.130262 8.379838 6.687454 5.526620 30 C 7.577021 8.042848 9.495492 7.752647 6.331795 31 C 8.953959 9.365170 10.796289 9.062256 7.744841 32 H 1.093004 2.828101 2.648006 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169461 2.593202 34 H 2.786326 1.089030 2.834831 4.261544 3.163640 35 H 2.176745 4.218480 3.560809 1.090713 2.764722 36 H 2.180657 4.265684 2.717707 1.092617 3.454392 37 H 2.170620 4.724992 4.031631 1.093235 2.722732 38 H 3.239569 2.427820 2.752506 3.809883 3.776410 39 H 3.791602 3.890059 2.135245 3.685002 4.987910 40 H 5.161691 5.108048 3.433496 5.622509 6.488382 41 H 5.656748 5.729914 3.432546 5.424412 7.066554 42 H 5.137995 2.884322 3.975822 6.451925 5.663316 43 H 4.967849 5.528446 7.248786 5.805891 3.511715 44 H 6.536349 4.482860 5.100821 7.351647 7.021400 45 H 6.385712 6.901344 8.648648 6.959671 4.881140 46 H 4.594426 5.280523 6.270746 4.645626 3.732074 47 H 8.330916 8.756719 10.470217 8.705903 6.895193 48 H 7.071353 7.565027 8.629147 7.012054 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376091 0.000000 18 C 6.681202 6.871166 0.000000 19 C 1.387753 2.791084 8.042879 0.000000 20 C 2.762648 1.394968 8.207004 2.430596 0.000000 21 C 3.833183 4.349145 6.862194 4.599588 5.043275 22 C 6.704683 7.352602 1.374930 8.057032 8.617793 23 C 2.371172 2.391525 8.696668 1.389561 1.388632 24 C 7.956455 7.852176 1.474276 9.311252 9.223086 25 C 4.978977 4.408328 7.282281 5.663757 5.153869 26 C 9.169261 9.210806 2.517325 10.538442 10.578889 27 C 8.163114 7.639650 2.491490 9.469030 9.013882 28 C 10.367603 10.208162 3.789811 11.729830 11.589800 29 C 9.485672 8.809738 3.773640 10.775158 10.174511 30 C 10.517372 10.035924 4.287102 11.845259 11.413821 31 C 11.864760 11.255449 5.718507 13.178611 12.624209 32 H 2.750894 3.876249 4.322157 3.984877 4.845086 33 H 4.150763 4.513165 3.659574 5.485802 5.770649 34 H 2.899230 4.129370 4.836586 4.174891 5.123206 35 H 4.565022 3.869980 4.131137 5.585973 5.018173 36 H 3.362859 3.040206 5.372694 4.148737 3.879371 37 H 4.544105 4.663769 4.312600 5.509226 5.608115 38 H 4.045935 2.920621 4.973369 5.105830 4.245600 39 H 3.357272 1.083061 6.672912 3.874106 2.149085 40 H 2.155442 3.874022 8.688246 1.083000 3.416620 41 H 3.846384 2.168138 8.978580 3.405881 1.083820 42 H 3.758644 4.831691 7.139690 4.450835 5.403240 43 H 7.626676 8.394309 2.219661 8.967356 9.645773 44 H 5.869239 4.967888 7.983624 6.454351 5.624057 45 H 9.290034 9.599446 2.749769 10.661442 10.941696 46 H 7.407746 6.687153 2.681326 8.668654 8.049188 47 H 11.295219 11.234981 4.663498 12.666204 12.615497 48 H 9.825478 8.892490 4.640288 11.060889 10.224651 21 22 23 24 25 21 C 0.000000 22 C 6.943740 0.000000 23 C 5.130321 8.900364 0.000000 24 C 7.839724 2.544290 9.852857 0.000000 25 C 2.099301 7.726481 5.714975 7.955377 0.000000 26 C 8.875133 3.033594 11.155462 1.407359 9.061648 27 C 8.005725 3.787587 9.819190 1.406742 7.766098 28 C 9.906558 4.420053 12.263448 2.432184 9.876964 29 C 9.132815 4.971545 11.056252 2.432801 8.698193 30 C 10.030154 5.233263 12.225951 2.812984 9.717253 31 C 11.251736 6.640947 13.499043 4.244404 10.786653 32 H 4.990055 4.226805 4.861763 5.705606 6.084207 33 H 3.204175 3.880207 6.150010 4.680551 3.884507 34 H 2.654903 4.680604 5.113582 6.093670 4.152868 35 H 6.456109 4.891782 5.747524 4.941349 6.583143 36 H 6.208152 5.794539 4.340714 6.430792 6.653403 37 H 7.054756 4.629003 5.956892 5.383543 7.647210 38 H 3.701926 5.725677 5.151946 5.657163 3.169142 39 H 4.719691 7.344120 3.376254 7.485193 4.333131 40 H 5.114513 8.551382 2.165327 10.020861 6.413964 41 H 5.820803 9.491720 2.147167 9.899299 5.615327 42 H 1.080709 7.015473 5.214611 8.233731 3.158159 43 H 7.691464 1.079838 9.873621 2.951799 8.542239 44 H 3.144191 8.541938 6.317287 8.514265 1.081201 45 H 9.025771 2.735239 11.396478 2.167969 9.439335 46 H 7.414940 4.055583 8.920468 2.150531 7.071616 47 H 10.751686 5.077399 13.250584 3.414141 10.781563 48 H 9.458760 5.912897 11.210298 3.415039 8.798263 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727568 2.459365 2.459097 1.431421 32 H 6.831111 6.161353 8.101708 7.543624 8.420742 33 H 5.753112 5.001336 6.857060 6.237554 7.073118 34 H 7.117957 6.557202 8.337172 7.862473 8.673815 35 H 6.287023 4.730661 7.231985 5.922398 7.082226 36 H 7.731983 6.402573 8.796796 7.649090 8.767505 37 H 6.554523 5.575762 7.657515 6.834776 7.786525 38 H 6.978251 5.316509 7.832689 6.389640 7.582376 39 H 8.873341 7.093620 9.763111 8.171232 9.456948 40 H 11.189099 10.287415 12.429431 11.621088 12.635032 41 H 11.280727 9.560075 12.219484 10.643718 11.936073 42 H 9.201829 8.559954 10.313815 9.743586 10.567704 43 H 2.922726 4.331397 4.262084 5.333498 5.311485 44 H 9.617320 8.175394 10.319285 8.984244 10.033883 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414516 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823755 0.000000 33 H 8.391459 3.253429 0.000000 34 H 10.035007 2.624608 1.777895 0.000000 35 H 8.327145 3.063753 4.293673 4.776391 0.000000 36 H 10.051199 2.499672 4.737254 4.548966 1.775327 37 H 9.100388 2.477619 4.869487 4.902229 1.773601 38 H 8.749098 4.050800 2.623462 3.475721 3.515337 39 H 10.607610 4.338704 4.556629 4.591122 3.577917 40 H 13.995222 4.506991 6.160087 4.655284 6.451567 41 H 13.084078 5.825236 6.625251 6.122086 5.582211 42 H 11.835710 4.954643 3.585169 2.555092 6.888369 43 H 6.648649 5.159465 4.729093 5.471382 5.943886 44 H 11.004799 7.017026 4.781386 5.205469 7.182834 45 H 4.589039 6.864615 5.936706 7.126547 6.755741 46 H 4.603403 5.596523 4.538545 6.066281 3.864368 47 H 2.682276 8.978474 7.732583 9.167323 8.254013 48 H 2.681948 8.070714 6.738262 8.390473 6.131569 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018518 4.843073 0.000000 39 H 3.206388 4.744473 2.431734 0.000000 40 H 4.945126 6.147873 6.083872 4.957019 0.000000 41 H 4.553719 6.319084 4.792303 2.498936 4.304749 42 H 6.468401 7.230290 4.530654 5.379839 4.749983 43 H 6.824717 5.582047 6.726646 8.407061 9.393795 44 H 7.344632 8.397323 3.695714 4.728305 7.239847 45 H 8.044839 6.774752 7.494885 9.373499 11.223207 46 H 5.568657 4.953021 4.426585 6.084780 9.539663 47 H 9.784094 8.576105 8.855112 10.816779 13.327631 48 H 7.891428 7.240299 6.482581 8.148008 11.964924 41 42 43 44 45 41 H 0.000000 42 H 6.270218 0.000000 43 H 10.538550 7.691836 0.000000 44 H 5.900400 4.174195 9.359156 0.000000 45 H 11.714875 9.230488 2.256949 10.077048 0.000000 46 H 8.548124 8.031504 4.806126 7.457702 4.302994 47 H 13.267255 11.111834 4.707956 11.229703 2.452758 48 H 10.590175 10.157861 6.355354 8.966722 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620590 0.0589317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1372371183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1646 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3086 375. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000651 -0.000003483 -0.000002431 2 9 0.000000479 -0.000002916 -0.000000781 3 9 0.000000030 0.000000866 -0.000000177 4 8 -0.000000247 0.000001608 0.000000595 5 7 0.000000246 -0.000001614 0.000002928 6 7 0.000000279 -0.000000131 -0.000001477 7 7 -0.000000503 0.000000301 0.000004357 8 7 -0.000000376 -0.000001221 0.000005486 9 7 -0.000000432 0.000003526 0.000000026 10 6 0.000000123 -0.000000001 0.000000212 11 6 0.000000285 -0.000000508 -0.000001904 12 6 -0.000000019 -0.000001477 0.000001402 13 6 0.000000159 0.000000231 -0.000000130 14 6 0.000000220 0.000001033 -0.000003247 15 6 0.000000460 -0.000001007 -0.000001759 16 6 0.000000077 -0.000001356 -0.000000100 17 6 -0.000000551 0.000001889 0.000000079 18 6 0.000000125 -0.000001154 -0.000001722 19 6 0.000000053 -0.000001064 -0.000000648 20 6 -0.000000387 0.000002050 0.000000480 21 6 -0.000000257 -0.000002157 0.000004188 22 6 0.000000631 -0.000002749 -0.000002121 23 6 0.000000076 0.000000715 -0.000000391 24 6 0.000000208 -0.000000124 -0.000001239 25 6 -0.000000919 -0.000000132 0.000006141 26 6 0.000000400 -0.000000934 -0.000001556 27 6 -0.000000151 0.000001772 -0.000000865 28 6 0.000000072 -0.000000048 -0.000001268 29 6 -0.000000152 0.000002684 -0.000000323 30 6 -0.000000120 0.000001777 -0.000000603 31 6 -0.000000455 0.000002714 -0.000000216 32 1 0.000000426 -0.000001664 -0.000002317 33 1 0.000000030 -0.000001698 0.000001568 34 1 0.000000205 -0.000002983 0.000001072 35 1 0.000000033 0.000002315 -0.000002744 36 1 0.000000133 0.000001545 -0.000003273 37 1 0.000000401 0.000000741 -0.000004557 38 1 -0.000000433 0.000001685 0.000002004 39 1 -0.000000418 0.000003001 0.000000750 40 1 0.000000378 -0.000002223 -0.000000860 41 1 -0.000000454 0.000003419 0.000000667 42 1 -0.000000111 -0.000003767 0.000004151 43 1 0.000000774 -0.000003866 -0.000002362 44 1 -0.000000871 0.000001038 0.000006824 45 1 0.000000459 -0.000002410 -0.000001924 46 1 -0.000000248 0.000002421 -0.000000596 47 1 0.000000214 -0.000000742 -0.000001352 48 1 -0.000000521 0.000004094 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006824 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000075 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= 3.91D-11 DEPred=-3.65D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00239 0.00300 0.00321 0.00530 Eigenvalues --- 0.00724 0.00961 0.01401 0.01434 0.01476 Eigenvalues --- 0.01708 0.01745 0.01916 0.02002 0.02019 Eigenvalues --- 0.02081 0.02088 0.02109 0.02121 0.02130 Eigenvalues --- 0.02133 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02250 0.02404 Eigenvalues --- 0.02444 0.02597 0.02900 0.03756 0.04236 Eigenvalues --- 0.04794 0.04898 0.05240 0.05505 0.05577 Eigenvalues --- 0.05621 0.05792 0.05894 0.06263 0.07117 Eigenvalues --- 0.07910 0.08216 0.08346 0.09418 0.12721 Eigenvalues --- 0.14206 0.15161 0.15747 0.15940 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16008 0.16020 Eigenvalues --- 0.16022 0.16062 0.16149 0.16259 0.17109 Eigenvalues --- 0.17915 0.18828 0.19476 0.20137 0.21973 Eigenvalues --- 0.22423 0.22737 0.23009 0.23828 0.23975 Eigenvalues --- 0.24095 0.24331 0.24815 0.24990 0.24999 Eigenvalues --- 0.25123 0.25552 0.25797 0.25967 0.26241 Eigenvalues --- 0.26488 0.27665 0.28443 0.28813 0.30264 Eigenvalues --- 0.31006 0.31757 0.33117 0.34279 0.34432 Eigenvalues --- 0.34539 0.34652 0.34689 0.34834 0.35100 Eigenvalues --- 0.35290 0.35436 0.35472 0.35533 0.35556 Eigenvalues --- 0.35635 0.35655 0.35726 0.35944 0.36102 Eigenvalues --- 0.36297 0.40668 0.41100 0.41216 0.41343 Eigenvalues --- 0.41994 0.42501 0.43925 0.44277 0.45118 Eigenvalues --- 0.45753 0.46160 0.46308 0.46819 0.47099 Eigenvalues --- 0.47177 0.48145 0.48711 0.49570 0.50562 Eigenvalues --- 0.51206 0.53065 0.53726 0.54742 0.59335 Eigenvalues --- 0.62885 0.63494 1.25509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-5.30571083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18953 0.81047 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 -0.00000 2.97106 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 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000171 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.495991D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764627 -1.778991 2.571625 2 9 0 -3.577947 -1.141516 1.742145 3 9 0 -7.049234 -1.128212 -1.422004 4 8 0 -0.882563 0.275566 -1.279012 5 7 0 -2.123207 2.064600 0.713476 6 7 0 1.551764 -1.020316 0.239905 7 7 0 -1.800090 2.771358 -0.406102 8 7 0 -3.448368 3.818618 0.736207 9 7 0 8.669020 0.995288 -1.657382 10 6 0 -1.573940 -0.217086 -0.145687 11 6 0 -0.893073 -1.575064 0.259506 12 6 0 -1.444140 0.809578 1.015604 13 6 0 -3.058590 -0.466748 -0.481632 14 6 0 -0.817751 -2.546000 -0.933346 15 6 0 0.480076 -1.401041 0.869799 16 6 0 -3.987631 -0.912007 0.464227 17 6 0 -3.547650 -0.258121 -1.777349 18 6 0 2.666308 -0.991917 1.061876 19 6 0 -5.327001 -1.141912 0.183001 20 6 0 -4.884471 -0.474671 -2.111941 21 6 0 -3.106075 2.705564 1.374894 22 6 0 2.426607 -1.372727 2.361091 23 6 0 -5.751814 -0.913166 -1.120107 24 6 0 3.961472 -0.571616 0.496735 25 6 0 -2.626056 3.808176 -0.345830 26 6 0 5.140292 -0.573763 1.265525 27 6 0 4.034159 -0.154678 -0.844832 28 6 0 6.350452 -0.172456 0.718025 29 6 0 5.239560 0.248603 -1.403857 30 6 0 6.409255 0.243027 -0.624690 31 6 0 7.655309 0.657702 -1.194214 32 1 0 -1.532364 -2.017119 1.027979 33 1 0 -0.385833 1.023945 1.176950 34 1 0 -1.875782 0.421031 1.936855 35 1 0 -0.169076 -2.144337 -1.712796 36 1 0 -1.810885 -2.717474 -1.355358 37 1 0 -0.414391 -3.507637 -0.605142 38 1 0 -1.073539 1.232807 -1.346141 39 1 0 -2.850982 0.076208 -2.536229 40 1 0 -6.007232 -1.485280 0.952594 41 1 0 -5.250249 -0.309650 -3.118738 42 1 0 -3.527981 2.336176 2.298734 43 1 0 3.116158 -1.435563 3.189717 44 1 0 -2.627386 4.577359 -1.105665 45 1 0 5.118949 -0.893921 2.301300 46 1 0 3.130179 -0.150631 -1.441436 47 1 0 7.251162 -0.179648 1.321757 48 1 0 5.281548 0.568476 -2.439262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466806 0.000000 3 F 8.799375 4.697004 0.000000 4 O 4.664959 4.289592 6.326047 0.000000 5 N 5.154172 3.667915 6.246604 2.951245 0.000000 6 N 2.575284 5.346526 8.760750 3.148391 4.821451 7 N 6.012512 4.804822 6.617568 2.798715 1.362852 8 N 7.242327 5.062769 6.488085 4.816397 2.198442 9 N 9.384058 12.888401 15.862791 9.586130 11.101196 10 C 3.910527 2.904225 5.695435 1.416027 2.499190 11 C 2.852270 3.097536 6.397302 2.406653 3.868652 12 C 3.741730 2.981235 6.412023 2.421941 1.458593 13 C 5.065703 2.381223 4.152959 2.433503 2.951431 14 C 3.921357 4.092616 6.409390 2.843399 5.066938 15 C 1.766359 4.158832 7.875107 3.047160 4.337302 16 C 5.270364 1.361466 3.602502 3.753753 3.521134 17 C 6.310495 3.628793 3.625523 2.763304 3.691650 18 C 2.552493 6.282982 10.028957 4.436299 5.692375 19 C 6.574141 2.343101 2.354212 4.888738 4.563707 20 C 7.453143 4.123792 2.364176 4.155947 4.696323 21 C 6.043652 3.893270 6.170006 4.229907 1.346974 22 C 1.723820 6.040796 10.206035 5.188239 5.935542 23 C 7.539399 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662811 11.190488 5.228353 6.634752 25 C 7.157143 5.455748 6.714952 4.048448 2.101200 26 C 4.722808 8.749697 12.494590 6.593240 7.747525 27 C 5.000041 8.100028 11.141027 4.954571 6.728052 28 C 6.100675 10.028010 13.603116 7.517006 8.763979 29 C 6.319860 9.464575 12.365695 6.123455 7.873455 30 C 6.794617 10.356788 13.551639 7.321188 8.826762 31 C 8.221954 11.749273 14.814350 8.546840 10.061711 32 H 2.777718 2.336904 6.101510 3.316753 4.136234 33 H 3.335435 3.898494 7.469087 2.615064 2.077556 34 H 3.494966 2.318799 6.359771 3.368894 2.063781 35 H 4.400175 4.956073 6.960865 2.559915 5.236466 36 H 4.789071 3.898804 5.474531 3.134629 5.219756 37 H 3.803965 4.595255 7.095778 3.871164 5.975670 38 H 5.272444 4.631088 6.425660 0.978411 2.456767 39 H 6.527217 4.507306 4.507488 2.344144 3.878652 40 H 6.968902 2.577400 2.617629 5.860279 5.267302 41 H 8.409395 5.207377 2.604860 4.775327 5.486467 42 H 5.952776 3.522304 6.184262 4.903531 2.135459 43 H 2.455541 6.855142 11.166810 6.235966 6.770071 44 H 8.088968 6.459034 7.225396 4.645415 3.142838 45 H 4.451578 8.718368 12.727237 7.085512 7.982660 46 H 4.934780 7.491061 10.226265 4.038579 6.094995 47 H 6.796706 10.879867 14.592098 8.551532 9.658440 48 H 7.142980 9.944792 12.488465 6.279191 8.185875 6 7 8 9 10 6 N 0.000000 7 N 5.101867 0.000000 8 N 6.975881 2.262398 0.000000 9 N 7.636602 10.692165 12.670104 0.000000 10 C 3.250213 3.008281 4.536313 10.424648 0.000000 11 C 2.507061 4.489665 5.987369 10.085374 1.572216 12 C 3.595228 2.448781 3.626198 10.462090 1.555470 13 C 4.699193 3.474889 4.472072 11.876732 1.542523 14 C 3.052676 5.432979 7.086319 10.152032 2.572171 15 C 1.300090 4.923007 6.534169 8.898755 2.579136 16 C 5.544993 4.371496 4.769024 12.974198 2.584728 17 C 5.536630 3.756597 4.790368 12.281386 2.561159 18 C 1.385154 6.022118 7.786948 6.883015 4.476412 19 C 6.880075 5.300927 5.333119 14.277368 3.879280 20 C 6.874156 4.791658 5.348520 13.640546 3.859031 21 C 6.071725 2.209496 1.328148 12.278950 3.633386 22 C 2.321416 6.534200 8.006600 7.792517 4.860434 23 C 7.429897 5.449921 5.580462 14.556487 4.346108 24 C 2.464546 6.722068 8.616103 5.408919 5.583832 25 C 6.411833 1.326968 1.359084 11.713720 4.165302 26 C 3.758835 7.883722 9.661173 4.843266 6.870200 27 C 2.843988 6.541608 8.618293 4.844026 5.651855 28 C 4.896414 8.738480 10.580447 3.518798 7.971447 29 C 4.232251 7.544302 9.633534 3.518949 6.944324 30 C 5.093013 8.592647 10.574007 2.595936 8.010776 31 C 6.490432 9.720763 11.705108 1.164516 9.329721 32 H 3.335644 5.005774 6.149148 10.970597 2.149264 33 H 2.968390 2.749478 4.169361 9.488130 2.168208 34 H 4.087199 3.319520 3.931689 11.155320 2.198928 35 H 2.835093 5.341508 7.232441 9.379352 2.853728 36 H 4.090552 5.570321 7.055246 11.122240 2.787720 37 H 3.281255 6.433160 8.042279 10.192737 3.519002 38 H 3.805827 1.943884 4.081961 9.750422 1.947737 39 H 5.319160 3.592443 5.007129 11.589975 2.726087 40 H 7.606743 6.137186 5.892873 15.111504 4.740107 41 H 7.619246 5.362331 5.928741 14.056474 4.728937 42 H 6.427179 3.239001 2.155334 12.892465 4.038888 43 H 3.364692 7.402540 8.758946 7.761293 5.882740 44 H 7.114059 2.106051 2.154575 11.863575 5.001801 45 H 4.121909 8.284769 9.902346 5.642985 7.158255 46 H 2.464682 5.823872 7.985884 5.660257 4.879766 47 H 5.861763 9.675697 11.437174 3.502294 8.946352 48 H 4.859371 7.689995 9.841669 3.502637 7.271541 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930734 3.090096 0.000000 15 C 1.512706 2.934400 3.901465 2.499323 0.000000 16 C 3.171411 3.120452 1.398578 3.830311 4.512654 17 C 3.595816 3.655861 1.400566 3.660475 4.953406 18 C 3.695003 4.488130 5.952535 4.305200 2.232462 19 C 4.455693 4.424721 2.458307 4.852940 5.853289 20 C 4.771361 4.823558 2.447817 4.713565 6.207036 21 C 4.946235 2.546739 3.675936 6.176028 5.475382 22 C 3.934193 4.642787 6.244138 4.770298 2.452292 23 C 5.093998 5.107364 2.803640 5.200577 6.560046 24 C 4.962841 5.603353 7.088687 5.365100 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732818 8.383656 6.650040 4.749590 27 C 5.245443 5.865388 7.108895 5.409925 4.138223 28 C 7.392307 7.861845 9.489776 7.729416 5.999481 29 C 6.610728 7.130241 8.379829 6.687466 5.526620 30 C 7.577021 8.042845 9.495490 7.752648 6.331795 31 C 8.953959 9.365166 10.796286 9.062258 7.744840 32 H 1.093004 2.828101 2.648006 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169461 2.593202 34 H 2.786326 1.089030 2.834831 4.261544 3.163641 35 H 2.176745 4.218480 3.560809 1.090713 2.764721 36 H 2.180657 4.265684 2.717707 1.092617 3.454392 37 H 2.170620 4.724992 4.031631 1.093235 2.722732 38 H 3.239569 2.427819 2.752507 3.809883 3.776409 39 H 3.791602 3.890058 2.135245 3.685001 4.987910 40 H 5.161691 5.108048 3.433496 5.622509 6.488383 41 H 5.656747 5.729914 3.432546 5.424411 7.066554 42 H 5.137995 2.884322 3.975820 6.451924 5.663318 43 H 4.967850 5.528449 7.248788 5.805890 3.511715 44 H 6.536348 4.482859 5.100821 7.351647 7.021400 45 H 6.385709 6.901381 8.648661 6.959649 4.881138 46 H 4.594428 5.280477 6.270727 4.645654 3.732075 47 H 8.330914 8.756745 10.470226 8.705887 6.895192 48 H 7.071355 7.564992 8.629132 7.012075 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681203 6.871166 0.000000 19 C 1.387753 2.791084 8.042880 0.000000 20 C 2.762648 1.394968 8.207004 2.430596 0.000000 21 C 3.833180 4.349143 6.862197 4.599586 5.043273 22 C 6.704686 7.352603 1.374930 8.057034 8.617794 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956455 7.852175 1.474276 9.311252 9.223085 25 C 4.978976 4.408328 7.282282 5.663757 5.153869 26 C 9.169268 9.210811 2.517325 10.538448 10.578892 27 C 8.163106 7.639641 2.491490 9.469023 9.013873 28 C 10.367609 10.208165 3.789811 11.729834 11.589803 29 C 9.485664 8.809729 3.773640 10.775151 10.174503 30 C 10.517370 10.035921 4.287102 11.845258 11.413818 31 C 11.864758 11.255446 5.718507 13.178608 12.624206 32 H 2.750895 3.876249 4.322156 3.984877 4.845086 33 H 4.150763 4.513165 3.659577 5.485802 5.770650 34 H 2.899229 4.129370 4.836589 4.174891 5.123206 35 H 4.565022 3.869979 4.131135 5.585973 5.018172 36 H 3.362859 3.040205 5.372692 4.148737 3.879370 37 H 4.544105 4.663768 4.312598 5.509225 5.608114 38 H 4.045935 2.920622 4.973368 5.105831 4.245602 39 H 3.357272 1.083061 6.672911 3.874106 2.149085 40 H 2.155442 3.874022 8.688247 1.083000 3.416620 41 H 3.846384 2.168138 8.978580 3.405881 1.083820 42 H 3.758641 4.831688 7.139694 4.450831 5.403237 43 H 7.626679 8.394311 2.219661 8.967359 9.645774 44 H 5.869239 4.967888 7.983625 6.454351 5.624058 45 H 9.290047 9.599456 2.749768 10.661453 10.941703 46 H 7.407730 6.687136 2.681326 8.668641 8.049173 47 H 11.295228 11.234988 4.663498 12.666212 12.615503 48 H 9.825465 8.892476 4.640288 11.060877 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943746 0.000000 23 C 5.130319 8.900366 0.000000 24 C 7.839726 2.544290 9.852856 0.000000 25 C 2.099301 7.726485 5.714975 7.955377 0.000000 26 C 8.875163 3.033594 11.155466 1.407359 9.061678 27 C 8.005693 3.787586 9.819183 1.406742 7.766059 28 C 9.906583 4.420053 12.263451 2.432184 9.876988 29 C 9.132784 4.971544 11.056244 2.432801 8.698155 30 C 10.030151 5.233262 12.225949 2.812984 9.717247 31 C 11.251731 6.640946 13.499040 4.244404 10.786645 32 H 4.990055 4.226805 4.861763 5.705606 6.084206 33 H 3.204176 3.880212 6.150010 4.680552 3.884507 34 H 2.654903 4.680609 5.113582 6.093672 4.152868 35 H 6.456108 4.891779 5.747524 4.941347 6.583142 36 H 6.208150 5.794538 4.340713 6.430791 6.653402 37 H 7.054755 4.629001 5.956891 5.383543 7.647210 38 H 3.701925 5.725678 5.151947 5.657161 3.169141 39 H 4.719689 7.344120 3.376254 7.485191 4.333131 40 H 5.114510 8.551384 2.165327 10.020861 6.413964 41 H 5.820801 9.491721 2.147167 9.899297 5.615327 42 H 1.080709 7.015481 5.214607 8.233734 3.158159 43 H 7.691470 1.079839 9.873622 2.951798 8.542243 44 H 3.144191 8.541942 6.317288 8.514264 1.081201 45 H 9.025826 2.735239 11.396486 2.167969 9.439391 46 H 7.414879 4.055581 8.920455 2.150531 7.071544 47 H 10.751727 5.077399 13.250591 3.414141 10.781605 48 H 9.458708 5.912896 11.210286 3.415039 8.798199 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727568 2.459365 2.459097 1.431421 32 H 6.831109 6.161354 8.101706 7.543625 8.420742 33 H 5.753136 5.001308 6.857078 6.237529 7.073115 34 H 7.117977 6.557182 8.337188 7.862454 8.673813 35 H 6.287009 4.730675 7.231974 5.922411 7.082225 36 H 7.731972 6.402585 8.796787 7.649101 8.767505 37 H 6.554504 5.575785 7.657500 6.834797 7.786527 38 H 6.978265 5.316484 7.832699 6.389617 7.582371 39 H 8.873345 7.093609 9.763114 8.171221 9.456944 40 H 11.189105 10.287408 12.429436 11.621082 12.635031 41 H 11.280730 9.560068 12.219486 10.643710 11.936069 42 H 9.201860 8.559926 10.313841 9.743558 10.567703 43 H 2.922727 4.331395 4.262083 5.333496 5.311483 44 H 9.617350 8.175353 10.319310 8.984203 10.033875 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414516 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823755 0.000000 33 H 8.391455 3.253428 0.000000 34 H 10.035004 2.624608 1.777895 0.000000 35 H 8.327146 3.063753 4.293673 4.776391 0.000000 36 H 10.051200 2.499673 4.737254 4.548966 1.775327 37 H 9.100391 2.477618 4.869487 4.902229 1.773601 38 H 8.749092 4.050800 2.623461 3.475721 3.515337 39 H 10.607605 4.338703 4.556629 4.591122 3.577916 40 H 13.995220 4.506991 6.160087 4.655284 6.451567 41 H 13.084074 5.825236 6.625251 6.122086 5.582210 42 H 11.835706 4.954642 3.585170 2.555092 6.888368 43 H 6.648647 5.159465 4.729096 5.471387 5.943884 44 H 11.004789 7.017026 4.781385 5.205468 7.182834 45 H 4.589039 6.864611 5.936749 7.126583 6.755717 46 H 4.603403 5.596526 4.538492 6.066242 3.864400 47 H 2.682276 8.978471 7.732613 9.167348 8.253996 48 H 2.681948 8.070717 6.738223 8.390442 6.131591 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018518 4.843074 0.000000 39 H 3.206387 4.744472 2.431735 0.000000 40 H 4.945126 6.147872 6.083873 4.957019 0.000000 41 H 4.553718 6.319082 4.792305 2.498937 4.304749 42 H 6.468398 7.230289 4.530653 5.379837 4.749979 43 H 6.824717 5.582045 6.726646 8.407061 9.393798 44 H 7.344632 8.397323 3.695714 4.728305 7.239847 45 H 8.044818 6.774716 7.494911 9.373507 11.223217 46 H 5.568681 4.953065 4.426536 6.084761 9.539651 47 H 9.784079 8.576081 8.855131 10.816785 13.327639 48 H 7.891447 7.240333 6.482544 8.147992 11.964913 41 42 43 44 45 41 H 0.000000 42 H 6.270215 0.000000 43 H 10.538551 7.691844 0.000000 44 H 5.900401 4.174195 9.359158 0.000000 45 H 11.714882 9.230544 2.256952 10.077104 0.000000 46 H 8.548111 8.031449 4.806124 7.457626 4.302994 47 H 13.267260 11.111876 4.707957 11.229747 2.452759 48 H 10.590163 10.157813 6.355352 8.966653 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1373179476 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2896 1268. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000684 -0.000003401 -0.000002387 2 9 0.000000476 -0.000002921 -0.000000812 3 9 -0.000000040 0.000000859 -0.000000211 4 8 -0.000000257 0.000001627 0.000000654 5 7 -0.000000065 -0.000001409 0.000003192 6 7 0.000000227 -0.000000090 -0.000001524 7 7 -0.000000509 0.000000289 0.000004228 8 7 -0.000000464 -0.000001448 0.000005776 9 7 -0.000000393 0.000003542 0.000000003 10 6 0.000000013 -0.000000032 0.000000083 11 6 0.000000282 -0.000000533 -0.000001881 12 6 0.000000020 -0.000001600 0.000001450 13 6 0.000000046 0.000000190 0.000000028 14 6 0.000000203 0.000001109 -0.000003188 15 6 0.000000380 -0.000001110 -0.000001836 16 6 0.000000177 -0.000001269 -0.000000364 17 6 -0.000000351 0.000001876 0.000000281 18 6 0.000000263 -0.000001090 -0.000001684 19 6 0.000000147 -0.000001067 -0.000000580 20 6 -0.000000316 0.000002104 0.000000344 21 6 -0.000000216 -0.000002265 0.000004268 22 6 0.000000592 -0.000002837 -0.000002153 23 6 -0.000000033 0.000000650 -0.000000198 24 6 0.000000153 -0.000000101 -0.000001296 25 6 -0.000000693 0.000000001 0.000005852 26 6 0.000000311 -0.000000951 -0.000001522 27 6 -0.000000124 0.000001732 -0.000000767 28 6 0.000000144 -0.000000012 -0.000001251 29 6 -0.000000201 0.000002671 -0.000000388 30 6 -0.000000116 0.000001790 -0.000000623 31 6 -0.000000472 0.000002697 -0.000000190 32 1 0.000000437 -0.000001649 -0.000002341 33 1 0.000000044 -0.000001685 0.000001574 34 1 0.000000234 -0.000002950 0.000001048 35 1 0.000000029 0.000002290 -0.000002759 36 1 0.000000155 0.000001547 -0.000003267 37 1 0.000000413 0.000000738 -0.000004565 38 1 -0.000000433 0.000001645 0.000001989 39 1 -0.000000453 0.000003003 0.000000712 40 1 0.000000374 -0.000002217 -0.000000878 41 1 -0.000000473 0.000003428 0.000000615 42 1 -0.000000017 -0.000003710 0.000003969 43 1 0.000000735 -0.000003886 -0.000002346 44 1 -0.000000881 0.000001068 0.000006808 45 1 0.000000499 -0.000002370 -0.000001939 46 1 -0.000000241 0.000002399 -0.000000607 47 1 0.000000216 -0.000000721 -0.000001339 48 1 -0.000000510 0.000004068 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006808 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000029 Search for a local minimum. Step number 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= -2.32D-11 DEPred=-1.50D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00240 0.00315 0.00331 0.00534 Eigenvalues --- 0.00724 0.00961 0.01410 0.01427 0.01473 Eigenvalues --- 0.01720 0.01745 0.01913 0.02003 0.02020 Eigenvalues --- 0.02081 0.02088 0.02108 0.02120 0.02130 Eigenvalues --- 0.02134 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02251 0.02408 Eigenvalues --- 0.02444 0.02609 0.02907 0.03761 0.04414 Eigenvalues --- 0.04806 0.04949 0.05276 0.05506 0.05609 Eigenvalues --- 0.05623 0.05822 0.05905 0.06307 0.07159 Eigenvalues --- 0.07921 0.08235 0.08354 0.09419 0.12742 Eigenvalues --- 0.14402 0.15179 0.15822 0.15943 0.16001 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16021 Eigenvalues --- 0.16022 0.16068 0.16151 0.16294 0.17143 Eigenvalues --- 0.17885 0.18909 0.19639 0.20217 0.21981 Eigenvalues --- 0.22423 0.22744 0.23062 0.23898 0.23991 Eigenvalues --- 0.24121 0.24339 0.24816 0.24993 0.25014 Eigenvalues --- 0.25139 0.25557 0.25794 0.26004 0.26282 Eigenvalues --- 0.26640 0.27741 0.28503 0.28880 0.30398 Eigenvalues --- 0.31038 0.31817 0.33100 0.34301 0.34432 Eigenvalues --- 0.34540 0.34654 0.34692 0.34850 0.35107 Eigenvalues --- 0.35309 0.35436 0.35478 0.35536 0.35562 Eigenvalues --- 0.35636 0.35656 0.35750 0.35933 0.36116 Eigenvalues --- 0.36293 0.40663 0.41150 0.41266 0.41384 Eigenvalues --- 0.41995 0.42515 0.43993 0.44255 0.45137 Eigenvalues --- 0.45752 0.46175 0.46335 0.46809 0.47097 Eigenvalues --- 0.47188 0.48168 0.48734 0.49520 0.50832 Eigenvalues --- 0.51237 0.53148 0.53761 0.54737 0.59333 Eigenvalues --- 0.62967 0.63637 1.25596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.45884516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.59074 0.40926 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 -0.00000 0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 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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 -0.00206 0.00000 -0.00000 0.00000 0.00000 -0.00206 D99 -0.00195 0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 0.00000 -0.00000 0.00000 0.00000 3.13818 D101 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D102 0.00554 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D103 0.00168 -0.00000 -0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 -0.00000 0.00000 -0.00000 -3.13656 D105 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D106 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D108 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 -0.00000 0.00000 0.00000 -3.14096 D111 3.13729 -0.00000 0.00000 -0.00000 0.00000 3.13729 D112 -0.00267 -0.00000 0.00000 -0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000125 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.491926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778964 2.571631 2 9 0 -3.577951 -1.141530 1.742137 3 9 0 -7.049224 -1.128226 -1.422028 4 8 0 -0.882561 0.275587 -1.278998 5 7 0 -2.123225 2.064602 0.713493 6 7 0 1.551768 -1.020308 0.239905 7 7 0 -1.800104 2.771369 -0.406078 8 7 0 -3.448402 3.818609 0.736221 9 7 0 8.669035 0.995239 -1.657402 10 6 0 -1.573941 -0.217076 -0.145680 11 6 0 -0.893069 -1.575053 0.259509 12 6 0 -1.444153 0.809582 1.015618 13 6 0 -3.058588 -0.466744 -0.481633 14 6 0 -0.817744 -2.545985 -0.933345 15 6 0 0.480079 -1.401027 0.869802 16 6 0 -3.987631 -0.912015 0.464219 17 6 0 -3.547644 -0.258110 -1.777351 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326998 -1.141927 0.182984 20 6 0 -4.884462 -0.474666 -2.111950 21 6 0 -3.106106 2.705553 1.374905 22 6 0 2.426610 -1.372705 2.361094 23 6 0 -5.751807 -0.913174 -1.120123 24 6 0 3.961479 -0.571615 0.496732 25 6 0 -2.626079 3.808179 -0.345807 26 6 0 5.140295 -0.573744 1.265527 27 6 0 4.034170 -0.154708 -0.844845 28 6 0 6.350457 -0.172449 0.718022 29 6 0 5.239574 0.248561 -1.403874 30 6 0 6.409265 0.243003 -0.624702 31 6 0 7.655322 0.657665 -1.194231 32 1 0 -1.532359 -2.017112 1.027981 33 1 0 -0.385848 1.023954 1.176971 34 1 0 -1.875798 0.421028 1.936865 35 1 0 -0.169072 -2.144318 -1.712795 36 1 0 -1.810878 -2.717463 -1.355357 37 1 0 -0.414379 -3.507621 -0.605145 38 1 0 -1.073542 1.232827 -1.346122 39 1 0 -2.850975 0.076229 -2.536226 40 1 0 -6.007230 -1.485304 0.952572 41 1 0 -5.250236 -0.309640 -3.118747 42 1 0 -3.528018 2.336156 2.298739 43 1 0 3.116162 -1.435538 3.189721 44 1 0 -2.627409 4.577367 -1.105638 45 1 0 5.118947 -0.893877 2.301309 46 1 0 3.130193 -0.150674 -1.441452 47 1 0 7.251165 -0.179627 1.321758 48 1 0 5.281566 0.568410 -2.439286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799379 4.697005 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154161 3.667916 6.246604 2.951244 0.000000 6 N 2.575284 5.346533 8.760750 3.148392 4.821466 7 N 6.012498 4.804825 6.617571 2.798714 1.362852 8 N 7.242318 5.062768 6.488076 4.816394 2.198443 9 N 9.384058 12.888417 15.862791 9.586139 11.101241 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397301 2.406653 3.868652 12 C 3.741720 2.981235 6.412023 2.421941 1.458592 13 C 5.065702 2.381223 4.152959 2.433504 2.951430 14 C 3.921363 4.092608 6.409382 2.843404 5.066939 15 C 1.766359 4.158836 7.875107 3.047157 4.337304 16 C 5.270366 1.361466 3.602502 3.753753 3.521135 17 C 6.310494 3.628793 3.625523 2.763305 3.691647 18 C 2.552493 6.282990 10.028958 4.436297 5.692387 19 C 6.574144 2.343102 2.354211 4.888738 4.563707 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043644 3.893269 6.169998 4.229904 1.346974 22 C 1.723820 6.040803 10.206038 5.188231 5.935543 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997842 7.662821 11.190488 5.228354 6.634775 25 C 7.157131 5.455748 6.714950 4.048446 2.101200 26 C 4.722808 8.749705 12.494589 6.593236 7.747537 27 C 5.000042 8.100042 11.141028 4.954583 6.728096 28 C 6.100674 10.028021 13.603116 7.517006 8.764001 29 C 6.319860 9.464591 12.365695 6.123468 7.873504 30 C 6.794617 10.356802 13.551639 7.321195 8.826800 31 C 8.221954 11.749288 14.814350 8.546848 10.061753 32 H 2.777719 2.336901 6.101513 3.316753 4.136231 33 H 3.335419 3.898494 7.469086 2.615064 2.077556 34 H 3.494960 2.318799 6.359771 3.368894 2.063781 35 H 4.400180 4.956066 6.960853 2.559919 5.236467 36 H 4.789076 3.898791 5.474521 3.134637 5.219755 37 H 3.803974 4.595248 7.095772 3.871167 5.975670 38 H 5.272432 4.631088 6.425660 0.978411 2.456766 39 H 6.527214 4.507307 4.507487 2.344146 3.878649 40 H 6.968907 2.577400 2.617629 5.860279 5.267303 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952772 3.522300 6.184249 4.903528 2.135459 43 H 2.455541 6.855150 11.166813 6.235958 6.770070 44 H 8.088954 6.459035 7.225396 4.645413 3.142838 45 H 4.451577 8.718373 12.727236 7.085502 7.982657 46 H 4.934780 7.491077 10.226266 4.038600 6.095051 47 H 6.796705 10.879877 14.592098 8.551529 9.658454 48 H 7.142981 9.944809 12.488465 6.279210 8.185936 6 7 8 9 10 6 N 0.000000 7 N 5.101878 0.000000 8 N 6.975898 2.262398 0.000000 9 N 7.636602 10.692208 12.670166 0.000000 10 C 3.250218 3.008282 4.536310 10.424661 0.000000 11 C 2.507061 4.489666 5.987367 10.085374 1.572217 12 C 3.595243 2.448781 3.626198 10.462125 1.555470 13 C 4.699196 3.474891 4.472066 11.876741 1.542523 14 C 3.052671 5.432982 7.086315 10.152019 2.572171 15 C 1.300090 4.923006 6.534172 8.898755 2.579136 16 C 5.544997 4.371499 4.769020 12.974208 2.584727 17 C 5.536630 3.756598 4.790358 12.281388 2.561159 18 C 1.385153 6.022126 7.786965 6.883015 4.476416 19 C 6.880077 5.300930 5.333114 14.277375 3.879280 20 C 6.874155 4.791660 5.348510 13.640546 3.859031 21 C 6.071743 2.209496 1.328148 12.279006 3.633383 22 C 2.321416 6.534195 8.006604 7.792517 4.860432 23 C 7.429897 5.449924 5.580453 14.556489 4.346108 24 C 2.464546 6.722086 8.616133 5.408919 5.583839 25 C 6.411846 1.326968 1.359084 11.713775 4.165301 26 C 3.758835 7.883729 9.661192 4.843266 6.870202 27 C 2.843988 6.541651 8.618347 4.844026 5.651870 28 C 4.896414 8.738496 10.580478 3.518798 7.971452 29 C 4.232251 7.544351 9.633596 3.518949 6.944340 30 C 5.093013 8.592682 10.574057 2.595936 8.010788 31 C 6.490432 9.720804 11.705166 1.164516 9.329733 32 H 3.335644 5.005772 6.149144 10.970595 2.149264 33 H 2.968410 2.749477 4.169364 9.488171 2.168208 34 H 4.087216 3.319520 3.931690 11.155356 2.198928 35 H 2.835089 5.341512 7.232439 9.379339 2.853728 36 H 4.090548 5.570325 7.055240 11.122228 2.787721 37 H 3.281246 6.433162 8.042276 10.192713 3.519002 38 H 3.805832 1.943884 4.081958 9.750443 1.947737 39 H 5.319158 3.592442 5.007118 11.589975 2.726087 40 H 7.606745 6.137190 5.892869 15.111512 4.740107 41 H 7.619243 5.362332 5.928729 14.056470 4.728937 42 H 6.427198 3.239001 2.155334 12.892525 4.038885 43 H 3.364692 7.402533 8.758950 7.761293 5.882738 44 H 7.114070 2.106050 2.154574 11.863630 5.001800 45 H 4.121909 8.284760 9.902348 5.642985 7.158251 46 H 2.464681 5.823931 7.985949 5.660257 4.879786 47 H 5.861763 9.675705 11.437197 3.502294 8.946355 48 H 4.859371 7.690060 9.841747 3.502637 7.271561 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901465 2.499324 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512656 17 C 3.595817 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852932 5.853290 20 C 4.771361 4.823557 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675930 6.176024 5.475386 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603374 7.088691 5.365094 3.598228 25 C 5.687611 3.498859 4.298893 6.632547 6.185609 26 C 6.198078 6.732830 8.383657 6.650038 4.749590 27 C 5.245442 5.865425 7.108904 5.409909 4.138223 28 C 7.392306 7.861863 9.489780 7.729411 5.999481 29 C 6.610727 7.130280 8.379838 6.687450 5.526620 30 C 7.577020 8.042875 9.495497 7.752637 6.331795 31 C 8.953959 9.365199 10.796294 9.062245 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834831 4.261543 3.163647 35 H 2.176745 4.218483 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239570 2.427819 2.752507 3.809887 3.776406 39 H 3.791604 3.890058 2.135245 3.685004 4.987909 40 H 5.161690 5.108048 3.433496 5.622499 6.488385 41 H 5.656748 5.729913 3.432546 5.424408 7.066553 42 H 5.137992 2.884323 3.975812 6.451918 5.663324 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536347 4.482859 5.100819 7.351647 7.021399 45 H 6.385709 6.901381 8.648659 6.959652 4.881138 46 H 4.594427 5.280524 6.270739 4.645632 3.732075 47 H 8.330914 8.756758 10.470228 8.705885 6.895192 48 H 7.071354 7.565040 8.629144 7.012054 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833175 4.349135 6.862215 4.599580 5.043263 22 C 6.704690 7.352602 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852175 1.474276 9.311257 9.223084 25 C 4.978976 4.408323 7.282293 5.663756 5.153864 26 C 9.169272 9.210809 2.517325 10.538452 10.578890 27 C 8.163116 7.639644 2.491490 9.469029 9.013874 28 C 10.367615 10.208164 3.789811 11.729839 11.589801 29 C 9.485674 8.809733 3.773640 10.775158 10.174504 30 C 10.517379 10.035923 4.287102 11.845264 11.413817 31 C 11.864767 11.255448 5.718507 13.178615 12.624206 32 H 2.750896 3.876254 4.322156 3.984879 4.845090 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899229 4.129370 4.836605 4.174890 5.123205 35 H 4.565014 3.869973 4.131132 5.585962 5.018163 36 H 3.362848 3.040205 5.372690 4.148724 3.879367 37 H 4.544099 4.663768 4.312592 5.509218 5.608112 38 H 4.045936 2.920622 4.973369 5.105832 4.245602 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688252 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758633 4.831677 7.139716 4.450821 5.403224 43 H 7.626684 8.394309 2.219661 8.967364 9.645774 44 H 5.869239 4.967884 7.983633 6.454351 5.624055 45 H 9.290048 9.599451 2.749768 10.661454 10.941699 46 H 7.407742 6.687143 2.681326 8.668649 8.049176 47 H 11.295233 11.234985 4.663497 12.666216 12.615500 48 H 9.825478 8.892482 4.640288 11.060886 10.224641 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130311 8.900368 0.000000 24 C 7.839756 2.544290 9.852857 0.000000 25 C 2.099300 7.726483 5.714973 7.955400 0.000000 26 C 8.875183 3.033593 11.155466 1.407359 9.061690 27 C 8.005744 3.787586 9.819185 1.406742 7.766108 28 C 9.906613 4.420053 12.263451 2.432184 9.877011 29 C 9.132842 4.971544 11.056247 2.432801 8.698212 30 C 10.030198 5.233262 12.225951 2.812984 9.717290 31 C 11.251784 6.640946 13.499042 4.244404 10.786695 32 H 4.990050 4.226806 4.861766 5.705606 6.084204 33 H 3.204178 3.880211 6.150010 4.680578 3.884508 34 H 2.654903 4.680616 5.113582 6.093695 4.152868 35 H 6.456106 4.891781 5.747513 4.941341 6.583142 36 H 6.208144 5.794539 4.340704 6.430785 6.653401 37 H 7.054752 4.629002 5.956886 5.383530 7.647209 38 H 3.701922 5.725671 5.151948 5.657168 3.169139 39 H 4.719680 7.344117 3.376254 7.485189 4.333124 40 H 5.114506 8.551391 2.165327 10.020867 6.413964 41 H 5.820790 9.491720 2.147167 9.899294 5.615322 42 H 1.080709 7.015492 5.214595 8.233767 3.158159 43 H 7.691476 1.079838 9.873626 2.951798 8.542240 44 H 3.144191 8.541938 6.317287 8.514285 1.081201 45 H 9.025831 2.735238 11.396485 2.167968 9.439385 46 H 7.414940 4.055582 8.920459 2.150531 7.071607 47 H 10.751751 5.077399 13.250590 3.414141 10.781620 48 H 9.458778 5.912897 11.210290 3.415039 8.798274 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753150 5.001354 6.857099 6.237577 7.073152 34 H 7.117993 6.557218 8.337209 7.862493 8.673845 35 H 6.287009 4.730659 7.231970 5.922394 7.082215 36 H 7.731970 6.402572 8.796783 7.649087 8.767495 37 H 6.554499 5.575759 7.657490 6.834769 7.786507 38 H 6.978264 5.316508 7.832704 6.389644 7.582388 39 H 8.873341 7.093612 9.763110 8.171224 9.456944 40 H 11.189111 10.287416 12.429442 11.621090 12.635039 41 H 11.280725 9.560065 12.219481 10.643707 11.936065 42 H 9.201885 8.559977 10.313875 9.743617 10.567753 43 H 2.922726 4.331395 4.262083 5.333496 5.311483 44 H 9.617359 8.175401 10.319330 8.984261 10.033918 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391494 3.253424 0.000000 34 H 10.035039 2.624604 1.777895 0.000000 35 H 8.327134 3.063753 4.293679 4.776393 0.000000 36 H 10.051189 2.499673 4.737256 4.548963 1.775327 37 H 9.100369 2.477619 4.869489 4.902228 1.773601 38 H 8.749111 4.050800 2.623461 3.475721 3.515341 39 H 10.607605 4.338708 4.556628 4.591121 3.577914 40 H 13.995228 4.506992 6.160087 4.655284 6.451556 41 H 13.084070 5.825240 6.625251 6.122085 5.582202 42 H 11.835762 4.954636 3.585174 2.555093 6.888364 43 H 6.648647 5.159466 4.729094 5.471393 5.943886 44 H 11.004839 7.017023 4.781386 5.205468 7.182834 45 H 4.589039 6.864612 5.936748 7.126588 6.755722 46 H 4.603403 5.596524 4.538550 6.066285 3.864375 47 H 2.682276 8.978471 7.732628 9.167365 8.253995 48 H 2.681948 8.070715 6.738280 8.390487 6.131569 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843077 0.000000 39 H 3.206394 4.744476 2.431735 0.000000 40 H 4.945111 6.147864 6.083873 4.957019 0.000000 41 H 4.553717 6.319082 4.792305 2.498936 4.304749 42 H 6.468388 7.230284 4.530651 5.379827 4.749970 43 H 6.824718 5.582047 6.726637 8.407057 9.393806 44 H 7.344633 8.397323 3.695712 4.728299 7.239848 45 H 8.044821 6.774721 7.494901 9.373500 11.223221 46 H 5.568663 4.953030 4.426573 6.084767 9.539659 47 H 9.784078 8.576075 8.855131 10.816780 13.327645 48 H 7.891428 7.240297 6.482581 8.147998 11.964923 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538550 7.691855 0.000000 44 H 5.900396 4.174195 9.359153 0.000000 45 H 11.714876 9.230554 2.256949 10.077095 0.000000 46 H 8.548110 8.031508 4.806125 7.457689 4.302994 47 H 13.267254 11.111905 4.707956 11.229758 2.452759 48 H 10.590161 10.157882 6.355352 8.966730 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368195110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3333. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 96. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 1455 728. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000003392 -0.000002379 2 9 0.000000414 -0.000002924 -0.000000849 3 9 -0.000000104 0.000000842 -0.000000225 4 8 -0.000000300 0.000001484 0.000000619 5 7 -0.000000102 -0.000001322 0.000003196 6 7 0.000000147 -0.000000180 -0.000001484 7 7 -0.000000534 0.000000211 0.000004198 8 7 -0.000000385 -0.000001483 0.000005748 9 7 -0.000000403 0.000003542 0.000000009 10 6 0.000000065 -0.000000075 0.000000142 11 6 0.000000184 -0.000000420 -0.000001833 12 6 0.000000023 -0.000001553 0.000001507 13 6 -0.000000042 0.000000196 -0.000000068 14 6 0.000000233 0.000001104 -0.000003224 15 6 0.000000415 -0.000001135 -0.000001937 16 6 0.000000196 -0.000001282 -0.000000344 17 6 -0.000000317 0.000001845 0.000000328 18 6 0.000000279 -0.000001019 -0.000001654 19 6 0.000000179 -0.000001069 -0.000000529 20 6 -0.000000295 0.000002110 0.000000337 21 6 -0.000000221 -0.000002391 0.000004412 22 6 0.000000577 -0.000002917 -0.000002145 23 6 -0.000000006 0.000000684 -0.000000191 24 6 0.000000155 -0.000000102 -0.000001294 25 6 -0.000000709 0.000000092 0.000005868 26 6 0.000000367 -0.000000964 -0.000001493 27 6 -0.000000124 0.000001771 -0.000000861 28 6 0.000000118 -0.000000063 -0.000001146 29 6 -0.000000268 0.000002668 -0.000000402 30 6 -0.000000115 0.000001810 -0.000000642 31 6 -0.000000426 0.000002718 -0.000000220 32 1 0.000000477 -0.000001643 -0.000002373 33 1 0.000000018 -0.000001650 0.000001608 34 1 0.000000249 -0.000002932 0.000000998 35 1 0.000000032 0.000002289 -0.000002766 36 1 0.000000173 0.000001557 -0.000003244 37 1 0.000000409 0.000000761 -0.000004565 38 1 -0.000000409 0.000001675 0.000001984 39 1 -0.000000424 0.000002994 0.000000728 40 1 0.000000373 -0.000002216 -0.000000868 41 1 -0.000000492 0.000003432 0.000000586 42 1 0.000000015 -0.000003677 0.000003908 43 1 0.000000736 -0.000003870 -0.000002344 44 1 -0.000000870 0.000001081 0.000006769 45 1 0.000000530 -0.000002364 -0.000001959 46 1 -0.000000215 0.000002415 -0.000000588 47 1 0.000000230 -0.000000731 -0.000001325 48 1 -0.000000522 0.000004092 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006769 RMS 0.000001850 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 0.000000025 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 38 DE= 1.05D-11 DEPred=-7.49D-12 R=-1.40D+00 Trust test=-1.40D+00 RLast= 4.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00239 0.00298 0.00318 0.00528 Eigenvalues --- 0.00723 0.00962 0.01404 0.01425 0.01474 Eigenvalues --- 0.01725 0.01746 0.01911 0.02002 0.02020 Eigenvalues --- 0.02081 0.02088 0.02109 0.02120 0.02130 Eigenvalues --- 0.02134 0.02142 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02251 0.02404 Eigenvalues --- 0.02444 0.02612 0.02905 0.03759 0.04308 Eigenvalues --- 0.04798 0.04914 0.05265 0.05505 0.05593 Eigenvalues --- 0.05621 0.05805 0.05905 0.06304 0.07136 Eigenvalues --- 0.07928 0.08235 0.08353 0.09417 0.12719 Eigenvalues --- 0.14276 0.15127 0.15755 0.15949 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16022 Eigenvalues --- 0.16023 0.16061 0.16151 0.16278 0.17124 Eigenvalues --- 0.17892 0.18938 0.19520 0.20147 0.21975 Eigenvalues --- 0.22427 0.22746 0.23021 0.23893 0.23980 Eigenvalues --- 0.24107 0.24337 0.24825 0.24991 0.25003 Eigenvalues --- 0.25129 0.25552 0.25787 0.26015 0.26248 Eigenvalues --- 0.26594 0.27801 0.28482 0.28846 0.30355 Eigenvalues --- 0.31064 0.31781 0.33199 0.34283 0.34433 Eigenvalues --- 0.34540 0.34660 0.34692 0.34841 0.35115 Eigenvalues --- 0.35303 0.35436 0.35475 0.35534 0.35562 Eigenvalues --- 0.35636 0.35657 0.35740 0.35934 0.36108 Eigenvalues --- 0.36278 0.40653 0.41124 0.41245 0.41363 Eigenvalues --- 0.41998 0.42506 0.43951 0.44384 0.45150 Eigenvalues --- 0.45751 0.46163 0.46316 0.46816 0.47105 Eigenvalues --- 0.47172 0.48150 0.48757 0.49609 0.50642 Eigenvalues --- 0.51192 0.53113 0.53737 0.54788 0.59345 Eigenvalues --- 0.62888 0.63566 1.25492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-7.56837628D-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: 0.71276 0.28724 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04224 0.00000 -0.00000 0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 -0.00000 0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 -0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 -0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 0.00000 1.90669 A5 2.27502 0.00000 -0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 -0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 -0.00000 -0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 0.00000 -0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 -0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 -0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 0.00000 -0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 -0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 -0.00000 -0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 -0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 -0.00000 0.00000 -0.00000 2.10636 A38 2.19751 -0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 -0.00000 0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 -0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A45 1.99850 -0.00000 -0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 0.00000 0.00000 0.00000 0.00000 2.20724 A48 2.04635 0.00000 -0.00000 0.00000 0.00000 2.04635 A49 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 0.00000 -0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 -0.00000 -0.00000 0.00000 -0.00000 2.09529 A54 1.92913 -0.00000 -0.00000 -0.00000 -0.00000 1.92913 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.502384D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778973 2.571630 2 9 0 -3.577951 -1.141527 1.742139 3 9 0 -7.049226 -1.128222 -1.422024 4 8 0 -0.882561 0.275579 -1.279000 5 7 0 -2.123219 2.064601 0.713489 6 7 0 1.551767 -1.020312 0.239906 7 7 0 -1.800097 2.771365 -0.406084 8 7 0 -3.448387 3.818614 0.736217 9 7 0 8.669028 0.995256 -1.657398 10 6 0 -1.573941 -0.217080 -0.145681 11 6 0 -0.893070 -1.575057 0.259510 12 6 0 -1.444150 0.809580 1.015615 13 6 0 -3.058589 -0.466746 -0.481633 14 6 0 -0.817747 -2.545990 -0.933344 15 6 0 0.480078 -1.401032 0.869802 16 6 0 -3.987632 -0.912013 0.464220 17 6 0 -3.547645 -0.258113 -1.777350 18 6 0 2.666310 -0.991909 1.061877 19 6 0 -5.327000 -1.141923 0.182987 20 6 0 -4.884464 -0.474667 -2.111948 21 6 0 -3.106095 2.705558 1.374902 22 6 0 2.426609 -1.372712 2.361093 23 6 0 -5.751809 -0.913172 -1.120120 24 6 0 3.961476 -0.571615 0.496733 25 6 0 -2.626068 3.808179 -0.345814 26 6 0 5.140294 -0.573748 1.265526 27 6 0 4.034166 -0.154699 -0.844841 28 6 0 6.350454 -0.172449 0.718022 29 6 0 5.239568 0.248574 -1.403870 30 6 0 6.409261 0.243011 -0.624700 31 6 0 7.655316 0.657678 -1.194228 32 1 0 -1.532361 -2.017115 1.027982 33 1 0 -0.385844 1.023949 1.176967 34 1 0 -1.875795 0.421028 1.936863 35 1 0 -0.169074 -2.144324 -1.712794 36 1 0 -1.810881 -2.717468 -1.355355 37 1 0 -0.414383 -3.507627 -0.605143 38 1 0 -1.073539 1.232820 -1.346126 39 1 0 -2.850975 0.076223 -2.536226 40 1 0 -6.007232 -1.485298 0.952576 41 1 0 -5.250239 -0.309642 -3.118746 42 1 0 -3.528006 2.336164 2.298737 43 1 0 3.116161 -1.435545 3.189720 44 1 0 -2.627396 4.577365 -1.105646 45 1 0 5.118948 -0.893888 2.301306 46 1 0 3.130187 -0.150662 -1.441447 47 1 0 7.251163 -0.179631 1.321757 48 1 0 5.281558 0.568430 -2.439280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664951 4.289592 6.326047 0.000000 5 N 5.154164 3.667918 6.246605 2.951244 0.000000 6 N 2.575284 5.346532 8.760750 3.148390 4.821461 7 N 6.012501 4.804826 6.617572 2.798714 1.362852 8 N 7.242321 5.062772 6.488083 4.816395 2.198443 9 N 9.384058 12.888413 15.862788 9.586134 11.101224 10 C 3.910523 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741723 2.981236 6.412023 2.421941 1.458592 13 C 5.065703 2.381224 4.152959 2.433504 2.951431 14 C 3.921361 4.092610 6.409384 2.843402 5.066938 15 C 1.766359 4.158836 7.875107 3.047157 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521136 17 C 6.310495 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282989 10.028958 4.436296 5.692383 19 C 6.574145 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696323 21 C 6.043647 3.893273 6.170003 4.229905 1.346974 22 C 1.723820 6.040803 10.206038 5.188232 5.935542 23 C 7.539402 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662819 11.190487 5.228352 6.634767 25 C 7.157134 5.455751 6.714954 4.048446 2.101200 26 C 4.722808 8.749704 12.494589 6.593235 7.747531 27 C 5.000042 8.100038 11.141026 4.954577 6.728080 28 C 6.100675 10.028019 13.603115 7.517004 8.763992 29 C 6.319860 9.464587 12.365693 6.123462 7.873487 30 C 6.794617 10.356798 13.551637 7.321191 8.826786 31 C 8.221954 11.749284 14.814348 8.546843 10.061737 32 H 2.777719 2.336902 6.101513 3.316753 4.136232 33 H 3.335423 3.898494 7.469087 2.615065 2.077556 34 H 3.494964 2.318800 6.359770 3.368894 2.063781 35 H 4.400179 4.956068 6.960855 2.559917 5.236466 36 H 4.789075 3.898794 5.474523 3.134635 5.219755 37 H 3.803972 4.595250 7.095774 3.871165 5.975670 38 H 5.272435 4.631089 6.425660 0.978411 2.456766 39 H 6.527215 4.507307 4.507487 2.344145 3.878649 40 H 6.968908 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775327 5.486465 42 H 5.952775 3.522305 6.184256 4.903529 2.135459 43 H 2.455541 6.855149 11.166813 6.235959 6.770070 44 H 8.088957 6.459038 7.225400 4.645413 3.142838 45 H 4.451578 8.718374 12.727237 7.085504 7.982656 46 H 4.934780 7.491072 10.226263 4.038591 6.095032 47 H 6.796706 10.879875 14.592097 8.551528 9.658447 48 H 7.142981 9.944804 12.488462 6.279202 8.185915 6 7 8 9 10 6 N 0.000000 7 N 5.101873 0.000000 8 N 6.975892 2.262398 0.000000 9 N 7.636601 10.692190 12.670142 0.000000 10 C 3.250216 3.008282 4.536311 10.424656 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595239 2.448781 3.626198 10.462114 1.555470 13 C 4.699195 3.474891 4.472070 11.876736 1.542523 14 C 3.052672 5.432981 7.086317 10.152023 2.572171 15 C 1.300090 4.923006 6.534171 8.898754 2.579136 16 C 5.544996 4.371500 4.769025 12.974204 2.584728 17 C 5.536629 3.756598 4.790363 12.281384 2.561159 18 C 1.385153 6.022121 7.786958 6.883015 4.476414 19 C 6.880077 5.300931 5.333120 14.277372 3.879280 20 C 6.874155 4.791660 5.348515 13.640543 3.859031 21 C 6.071737 2.209496 1.328148 12.278985 3.633384 22 C 2.321416 6.534194 8.006602 7.792517 4.860432 23 C 7.429897 5.449925 5.580459 14.556486 4.346108 24 C 2.464546 6.722077 8.616121 5.408919 5.583836 25 C 6.411840 1.326968 1.359084 11.713751 4.165302 26 C 3.758835 7.883723 9.661183 4.843265 6.870201 27 C 2.843988 6.541634 8.618327 4.844026 5.651864 28 C 4.896414 8.738487 10.580464 3.518798 7.971450 29 C 4.232251 7.544332 9.633573 3.518949 6.944334 30 C 5.093013 8.592667 10.574037 2.595936 8.010783 31 C 6.490432 9.720786 11.705143 1.164516 9.329728 32 H 3.335644 5.005773 6.149147 10.970596 2.149264 33 H 2.968404 2.749477 4.169362 9.488158 2.168208 34 H 4.087212 3.319520 3.931689 11.155346 2.198928 35 H 2.835090 5.341510 7.232439 9.379343 2.853728 36 H 4.090549 5.570324 7.055243 11.122231 2.787721 37 H 3.281248 6.433161 8.042277 10.192720 3.519002 38 H 3.805829 1.943884 4.081958 9.750433 1.947737 39 H 5.319157 3.592442 5.007122 11.589971 2.726087 40 H 7.606745 6.137191 5.892875 15.111509 4.740107 41 H 7.619243 5.362332 5.928735 14.056467 4.728937 42 H 6.427193 3.239001 2.155334 12.892504 4.038887 43 H 3.364692 7.402533 8.758947 7.761293 5.882738 44 H 7.114064 2.106050 2.154574 11.863605 5.001801 45 H 4.121909 8.284759 9.902344 5.642984 7.158252 46 H 2.464681 5.823909 7.985926 5.660257 4.879779 47 H 5.861763 9.675698 11.437185 3.502294 8.946353 48 H 4.859371 7.690036 9.841719 3.502637 7.271553 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934403 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830305 4.512657 17 C 3.595817 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488138 5.952537 4.305198 2.232462 19 C 4.455692 4.424722 2.458307 4.852934 5.853290 20 C 4.771361 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675934 6.176026 5.475385 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200572 6.560047 24 C 4.962841 5.603367 7.088689 5.365096 3.598228 25 C 5.687612 3.498859 4.298896 6.632547 6.185608 26 C 6.198078 6.732826 8.383656 6.650039 4.749590 27 C 5.245442 5.865413 7.108900 5.409914 4.138223 28 C 7.392306 7.861857 9.489778 7.729413 5.999481 29 C 6.610727 7.130268 8.379834 6.687455 5.526620 30 C 7.577020 8.042866 9.495494 7.752640 6.331795 31 C 8.953958 9.365188 10.796290 9.062249 7.744840 32 H 1.093004 2.828098 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169463 2.593204 34 H 2.786327 1.089031 2.834830 4.261544 3.163647 35 H 2.176745 4.218482 3.560804 1.090713 2.764722 36 H 2.180657 4.265684 2.717704 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809885 3.776406 39 H 3.791603 3.890058 2.135245 3.685003 4.987908 40 H 5.161690 5.108049 3.433496 5.622501 6.488385 41 H 5.656748 5.729914 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975816 6.451921 5.663323 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536348 4.482859 5.100821 7.351647 7.021398 45 H 6.385710 6.901381 8.648659 6.959652 4.881138 46 H 4.594427 5.280509 6.270734 4.645638 3.732075 47 H 8.330914 8.756753 10.470226 8.705886 6.895193 48 H 7.071354 7.565025 8.629139 7.012060 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681207 6.871165 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349138 6.862209 4.599585 5.043268 22 C 6.704690 7.352602 1.374930 8.057038 8.617794 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956459 7.852174 1.474276 9.311255 9.223083 25 C 4.978979 4.408326 7.282287 5.663760 5.153868 26 C 9.169271 9.210808 2.517325 10.538451 10.578890 27 C 8.163112 7.639641 2.491490 9.469027 9.013872 28 C 10.367613 10.208163 3.789811 11.729837 11.589799 29 C 9.485670 8.809729 3.773640 10.775155 10.174501 30 C 10.517376 10.035920 4.287102 11.845261 11.413815 31 C 11.864764 11.255445 5.718507 13.178612 12.624203 32 H 2.750896 3.876253 4.322157 3.984879 4.845090 33 H 4.150763 4.513165 3.659587 5.485802 5.770649 34 H 2.899229 4.129369 4.836602 4.174890 5.123204 35 H 4.565015 3.869974 4.131134 5.585964 5.018165 36 H 3.362851 3.040206 5.372691 4.148727 3.879368 37 H 4.544101 4.663768 4.312593 5.509220 5.608112 38 H 4.045936 2.920622 4.973367 5.105832 4.245602 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688252 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758638 4.831682 7.139710 4.450827 5.403230 43 H 7.626684 8.394310 2.219661 8.967364 9.645774 44 H 5.869242 4.967887 7.983627 6.454355 5.624058 45 H 9.290049 9.599452 2.749768 10.661455 10.941700 46 H 7.407738 6.687138 2.681326 8.668645 8.049173 47 H 11.295232 11.234985 4.663498 12.666215 12.615499 48 H 9.825473 8.892477 4.640288 11.060882 10.224637 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130316 8.900368 0.000000 24 C 7.839745 2.544290 9.852856 0.000000 25 C 2.099300 7.726482 5.714977 7.955389 0.000000 26 C 8.875175 3.033594 11.155466 1.407359 9.061681 27 C 8.005726 3.787586 9.819183 1.406742 7.766089 28 C 9.906601 4.420053 12.263450 2.432184 9.876998 29 C 9.132822 4.971544 11.056244 2.432801 8.698189 30 C 10.030181 5.233262 12.225948 2.812984 9.717271 31 C 11.251765 6.640946 13.499039 4.244404 10.786673 32 H 4.990053 4.226806 4.861766 5.705606 6.084205 33 H 3.204177 3.880210 6.150010 4.680570 3.884508 34 H 2.654903 4.680616 5.113581 6.093689 4.152868 35 H 6.456107 4.891781 5.747515 4.941343 6.583141 36 H 6.208147 5.794539 4.340706 6.430787 6.653403 37 H 7.054754 4.629002 5.956888 5.383534 7.647210 38 H 3.701923 5.725672 5.151948 5.657163 3.169139 39 H 4.719683 7.344117 3.376254 7.485187 4.333127 40 H 5.114511 8.551390 2.165327 10.020866 6.413968 41 H 5.820795 9.491720 2.147166 9.899293 5.615325 42 H 1.080709 7.015490 5.214601 8.233756 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542238 44 H 3.144191 8.541936 6.317291 8.514273 1.081201 45 H 9.025828 2.735239 11.396486 2.167969 9.439383 46 H 7.414919 4.055582 8.920456 2.150531 7.071584 47 H 10.751741 5.077399 13.250590 3.414141 10.781610 48 H 9.458754 5.912897 11.210286 3.415039 8.798245 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753145 5.001340 6.857092 6.237563 7.073140 34 H 7.117990 6.557208 8.337204 7.862483 8.673837 35 H 6.287009 4.730664 7.231972 5.922399 7.082218 36 H 7.731971 6.402576 8.796784 7.649091 8.767498 37 H 6.554501 5.575766 7.657493 6.834777 7.786513 38 H 6.978262 5.316497 7.832699 6.389632 7.582379 39 H 8.873340 7.093608 9.763108 8.171220 9.456940 40 H 11.189110 10.287413 12.429441 11.621087 12.635036 41 H 11.280725 9.560063 12.219480 10.643705 11.936063 42 H 9.201877 8.559960 10.313864 9.743597 10.567736 43 H 2.922727 4.331395 4.262084 5.333496 5.311484 44 H 9.617350 8.175381 10.319317 8.984236 10.033897 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391482 3.253424 0.000000 34 H 10.035029 2.624605 1.777895 0.000000 35 H 8.327137 3.063754 4.293678 4.776393 0.000000 36 H 10.051192 2.499673 4.737255 4.548963 1.775327 37 H 9.100375 2.477619 4.869488 4.902229 1.773601 38 H 8.749102 4.050800 2.623462 3.475721 3.515339 39 H 10.607602 4.338707 4.556629 4.591121 3.577913 40 H 13.995225 4.506993 6.160088 4.655284 6.451558 41 H 13.084067 5.825240 6.625251 6.122085 5.582203 42 H 11.835743 4.954639 3.585172 2.555093 6.888366 43 H 6.648647 5.159466 4.729093 5.471393 5.943886 44 H 11.004816 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864612 5.936748 7.126588 6.755721 46 H 4.603403 5.596524 4.538533 6.066273 3.864382 47 H 2.682276 8.978472 7.732622 9.167362 8.253996 48 H 2.681948 8.070715 6.738263 8.390474 6.131575 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018523 4.843075 0.000000 39 H 3.206393 4.744475 2.431735 0.000000 40 H 4.945114 6.147866 6.083874 4.957019 0.000000 41 H 4.553718 6.319082 4.792305 2.498937 4.304749 42 H 6.468392 7.230287 4.530651 5.379830 4.749977 43 H 6.824718 5.582047 6.726638 8.407057 9.393806 44 H 7.344633 8.397323 3.695712 4.728301 7.239852 45 H 8.044821 6.774720 7.494902 9.373501 11.223222 46 H 5.568668 4.953040 4.426559 6.084762 9.539656 47 H 9.784079 8.576078 8.855128 10.816779 13.327644 48 H 7.891433 7.240307 6.482566 8.147992 11.964918 41 42 43 44 45 41 H 0.000000 42 H 6.270207 0.000000 43 H 10.538550 7.691852 0.000000 44 H 5.900400 4.174195 9.359151 0.000000 45 H 11.714877 9.230550 2.256951 10.077092 0.000000 46 H 8.548108 8.031489 4.806124 7.457665 4.302994 47 H 13.267253 11.111895 4.707956 11.229748 2.452758 48 H 10.590157 10.157860 6.355352 8.966699 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1369337563 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3320. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3223 2904. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000686 -0.000003410 -0.000002375 2 9 0.000000469 -0.000002920 -0.000000826 3 9 -0.000000045 0.000000855 -0.000000206 4 8 -0.000000298 0.000001596 0.000000636 5 7 0.000000086 -0.000001401 0.000002973 6 7 0.000000204 -0.000000126 -0.000001495 7 7 -0.000000560 0.000000182 0.000004403 8 7 -0.000000459 -0.000001332 0.000005635 9 7 -0.000000514 0.000003497 0.000000060 10 6 0.000000092 -0.000000015 0.000000126 11 6 0.000000267 -0.000000509 -0.000001848 12 6 -0.000000032 -0.000001508 0.000001464 13 6 0.000000057 0.000000203 -0.000000037 14 6 0.000000213 0.000001096 -0.000003212 15 6 0.000000395 -0.000001078 -0.000001878 16 6 0.000000181 -0.000001288 -0.000000284 17 6 -0.000000398 0.000001875 0.000000242 18 6 0.000000264 -0.000001084 -0.000001683 19 6 0.000000107 -0.000001073 -0.000000591 20 6 -0.000000312 0.000002094 0.000000384 21 6 -0.000000203 -0.000002356 0.000004337 22 6 0.000000600 -0.000002832 -0.000002167 23 6 -0.000000007 0.000000671 -0.000000247 24 6 0.000000156 -0.000000108 -0.000001278 25 6 -0.000000747 0.000000000 0.000005937 26 6 0.000000274 -0.000000962 -0.000001516 27 6 -0.000000174 0.000001718 -0.000000754 28 6 0.000000101 -0.000000088 -0.000001023 29 6 -0.000000411 0.000002664 -0.000000498 30 6 -0.000000230 0.000001749 -0.000000543 31 6 0.000000001 0.000002857 -0.000000414 32 1 0.000000449 -0.000001657 -0.000002349 33 1 0.000000020 -0.000001691 0.000001586 34 1 0.000000242 -0.000002962 0.000001028 35 1 0.000000028 0.000002290 -0.000002757 36 1 0.000000153 0.000001549 -0.000003263 37 1 0.000000410 0.000000743 -0.000004562 38 1 -0.000000412 0.000001656 0.000001991 39 1 -0.000000437 0.000002999 0.000000732 40 1 0.000000378 -0.000002220 -0.000000867 41 1 -0.000000473 0.000003429 0.000000616 42 1 -0.000000033 -0.000003715 0.000003999 43 1 0.000000735 -0.000003880 -0.000002348 44 1 -0.000000877 0.000001080 0.000006787 45 1 0.000000505 -0.000002362 -0.000001957 46 1 -0.000000219 0.000002403 -0.000000602 47 1 0.000000255 -0.000000715 -0.000001338 48 1 -0.000000490 0.000004085 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006787 RMS 0.000001850 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 0.000000044 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 39 DE= -1.64D-11 DEPred=-1.50D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 1.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00031 0.00236 0.00298 0.00316 0.00532 Eigenvalues --- 0.00720 0.00960 0.01410 0.01428 0.01472 Eigenvalues --- 0.01726 0.01746 0.01915 0.02003 0.02020 Eigenvalues --- 0.02081 0.02088 0.02108 0.02120 0.02130 Eigenvalues --- 0.02134 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02252 0.02405 Eigenvalues --- 0.02444 0.02609 0.02900 0.03756 0.04442 Eigenvalues --- 0.04810 0.04940 0.05267 0.05506 0.05611 Eigenvalues --- 0.05625 0.05828 0.05889 0.06344 0.07166 Eigenvalues --- 0.07934 0.08260 0.08357 0.09418 0.12746 Eigenvalues --- 0.14454 0.15138 0.15830 0.15954 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16023 Eigenvalues --- 0.16026 0.16067 0.16153 0.16327 0.17176 Eigenvalues --- 0.17900 0.18881 0.19626 0.20172 0.21983 Eigenvalues --- 0.22429 0.22751 0.23047 0.23900 0.23985 Eigenvalues --- 0.24111 0.24345 0.24835 0.24992 0.25028 Eigenvalues --- 0.25138 0.25569 0.25798 0.26047 0.26274 Eigenvalues --- 0.26670 0.27778 0.28492 0.28873 0.30409 Eigenvalues --- 0.31088 0.31834 0.33094 0.34300 0.34433 Eigenvalues --- 0.34541 0.34651 0.34693 0.34846 0.35113 Eigenvalues --- 0.35295 0.35436 0.35486 0.35535 0.35568 Eigenvalues --- 0.35637 0.35659 0.35765 0.35949 0.36116 Eigenvalues --- 0.36252 0.40699 0.41197 0.41344 0.41410 Eigenvalues --- 0.42004 0.42517 0.43965 0.44473 0.45218 Eigenvalues --- 0.45824 0.46173 0.46325 0.46839 0.47108 Eigenvalues --- 0.47180 0.48140 0.48764 0.49765 0.50597 Eigenvalues --- 0.51184 0.53095 0.53771 0.54768 0.59296 Eigenvalues --- 0.62834 0.63714 1.25625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-2.01803114D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.31950 0.68050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 -0.00000 0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.556470D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778966 2.571632 2 9 0 -3.577953 -1.141532 1.742137 3 9 0 -7.049223 -1.128225 -1.422031 4 8 0 -0.882560 0.275583 -1.278996 5 7 0 -2.123223 2.064601 0.713493 6 7 0 1.551768 -1.020311 0.239906 7 7 0 -1.800099 2.771367 -0.406078 8 7 0 -3.448395 3.818612 0.736219 9 7 0 8.669030 0.995245 -1.657404 10 6 0 -1.573941 -0.217078 -0.145678 11 6 0 -0.893070 -1.575055 0.259511 12 6 0 -1.444153 0.809581 1.015619 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817746 -2.545987 -0.933343 15 6 0 0.480079 -1.401029 0.869804 16 6 0 -3.987632 -0.912016 0.464218 17 6 0 -3.547643 -0.258111 -1.777350 18 6 0 2.666311 -0.991907 1.061877 19 6 0 -5.327000 -1.141927 0.182983 20 6 0 -4.884461 -0.474665 -2.111951 21 6 0 -3.106102 2.705555 1.374904 22 6 0 2.426610 -1.372706 2.361094 23 6 0 -5.751807 -0.913173 -1.120125 24 6 0 3.961477 -0.571615 0.496732 25 6 0 -2.626071 3.808180 -0.345808 26 6 0 5.140294 -0.573744 1.265526 27 6 0 4.034168 -0.154705 -0.844844 28 6 0 6.350456 -0.172448 0.718021 29 6 0 5.239570 0.248565 -1.403874 30 6 0 6.409263 0.243006 -0.624703 31 6 0 7.655318 0.657670 -1.194233 32 1 0 -1.532360 -2.017113 1.027983 33 1 0 -0.385848 1.023951 1.176974 34 1 0 -1.875800 0.421027 1.936865 35 1 0 -0.169074 -2.144320 -1.712793 36 1 0 -1.810880 -2.717466 -1.355354 37 1 0 -0.414381 -3.507623 -0.605143 38 1 0 -1.073539 1.232824 -1.346121 39 1 0 -2.850973 0.076228 -2.536225 40 1 0 -6.007232 -1.485304 0.952570 41 1 0 -5.250234 -0.309639 -3.118748 42 1 0 -3.528016 2.336160 2.298737 43 1 0 3.116162 -1.435539 3.189721 44 1 0 -2.627398 4.577367 -1.105640 45 1 0 5.118948 -0.893879 2.301308 46 1 0 3.130190 -0.150671 -1.441451 47 1 0 7.251164 -0.179626 1.321756 48 1 0 5.281561 0.568416 -2.439285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466812 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154161 3.667920 6.246606 2.951244 0.000000 6 N 2.575284 5.346534 8.760749 3.148390 4.821464 7 N 6.012497 4.804828 6.617574 2.798714 1.362852 8 N 7.242319 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888417 15.862787 9.586135 11.101234 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741720 2.981236 6.412023 2.421941 1.458592 13 C 5.065703 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092607 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270369 1.361466 3.602502 3.753753 3.521137 17 C 6.310495 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282991 10.028958 4.436294 5.692385 19 C 6.574147 2.343102 2.354211 4.888738 4.563710 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043646 3.893274 6.170002 4.229904 1.346974 22 C 1.723820 6.040806 10.206039 5.188230 5.935542 23 C 7.539404 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190487 5.228351 6.634772 25 C 7.157130 5.455753 6.714955 4.048445 2.101200 26 C 4.722808 8.749707 12.494589 6.593233 7.747534 27 C 5.000042 8.100042 11.141025 4.954578 6.728090 28 C 6.100675 10.028022 13.603115 7.517002 8.763996 29 C 6.319860 9.464590 12.365692 6.123464 7.873497 30 C 6.794617 10.356802 13.551636 7.321191 8.826794 31 C 8.221954 11.749288 14.814347 8.546844 10.061746 32 H 2.777719 2.336902 6.101514 3.316753 4.136232 33 H 3.335418 3.898494 7.469087 2.615065 2.077556 34 H 3.494963 2.318800 6.359770 3.368894 2.063781 35 H 4.400180 4.956065 6.960851 2.559917 5.236466 36 H 4.789076 3.898790 5.474521 3.134637 5.219755 37 H 3.803974 4.595248 7.095772 3.871166 5.975670 38 H 5.272431 4.631089 6.425661 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968910 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775327 5.486464 42 H 5.952775 3.522305 6.184253 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235956 6.770069 44 H 8.088953 6.459040 7.225401 4.645413 3.142838 45 H 4.451578 8.718377 12.727237 7.085501 7.982656 46 H 4.934780 7.491076 10.226262 4.038595 6.095043 47 H 6.796706 10.879879 14.592097 8.551526 9.658451 48 H 7.142981 9.944808 12.488461 6.279205 8.185927 6 7 8 9 10 6 N 0.000000 7 N 5.101875 0.000000 8 N 6.975895 2.262398 0.000000 9 N 7.636601 10.692198 12.670155 0.000000 10 C 3.250217 3.008282 4.536311 10.424658 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595243 2.448781 3.626198 10.462122 1.555470 13 C 4.699195 3.474892 4.472068 11.876738 1.542523 14 C 3.052671 5.432981 7.086316 10.152020 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544997 4.371502 4.769025 12.974206 2.584728 17 C 5.536629 3.756598 4.790360 12.281384 2.561159 18 C 1.385153 6.022121 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333120 14.277373 3.879280 20 C 6.874154 4.791661 5.348513 13.640541 3.859031 21 C 6.071742 2.209496 1.328148 12.278998 3.633384 22 C 2.321416 6.534192 8.006603 7.792518 4.860432 23 C 7.429896 5.449926 5.580458 14.556485 4.346108 24 C 2.464546 6.722080 8.616127 5.408919 5.583837 25 C 6.411842 1.326968 1.359084 11.713761 4.165301 26 C 3.758835 7.883723 9.661187 4.843266 6.870201 27 C 2.843988 6.541642 8.618338 4.844026 5.651867 28 C 4.896414 8.738489 10.580470 3.518798 7.971451 29 C 4.232251 7.544341 9.633586 3.518949 6.944337 30 C 5.093013 8.592673 10.574047 2.595936 8.010785 31 C 6.490432 9.720793 11.705155 1.164516 9.329731 32 H 3.335644 5.005773 6.149146 10.970596 2.149264 33 H 2.968409 2.749477 4.169363 9.488168 2.168208 34 H 4.087217 3.319520 3.931690 11.155355 2.198928 35 H 2.835089 5.341510 7.232438 9.379340 2.853728 36 H 4.090548 5.570325 7.055242 11.122228 2.787722 37 H 3.281245 6.433161 8.042277 10.192715 3.519002 38 H 3.805829 1.943883 4.081957 9.750436 1.947738 39 H 5.319156 3.592441 5.007119 11.589969 2.726087 40 H 7.606746 6.137193 5.892876 15.111511 4.740107 41 H 7.619242 5.362333 5.928732 14.056464 4.728937 42 H 6.427198 3.239001 2.155334 12.892519 4.038886 43 H 3.364692 7.402530 8.758948 7.761294 5.882737 44 H 7.114065 2.106050 2.154574 11.863614 5.001801 45 H 4.121909 8.284756 9.902345 5.642985 7.158251 46 H 2.464681 5.823920 7.985939 5.660257 4.879783 47 H 5.861763 9.675698 11.437190 3.502294 8.946354 48 H 4.859371 7.690048 9.841734 3.502637 7.271557 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120453 1.398579 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424722 2.458307 4.852931 5.853291 20 C 4.771362 4.823557 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603373 7.088689 5.365094 3.598228 25 C 5.687611 3.498859 4.298896 6.632547 6.185608 26 C 6.198078 6.732829 8.383656 6.650038 4.749590 27 C 5.245442 5.865421 7.108901 5.409910 4.138223 28 C 7.392306 7.861862 9.489778 7.729412 5.999481 29 C 6.610727 7.130277 8.379835 6.687451 5.526620 30 C 7.577020 8.042873 9.495495 7.752638 6.331795 31 C 8.953958 9.365196 10.796292 9.062246 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261544 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108049 3.433497 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424408 7.066553 42 H 5.137994 2.884323 3.975814 6.451920 5.663325 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536347 4.482859 5.100822 7.351647 7.021397 45 H 6.385710 6.901381 8.648659 6.959653 4.881138 46 H 4.594427 5.280520 6.270736 4.645633 3.732075 47 H 8.330914 8.756757 10.470227 8.705886 6.895193 48 H 7.071353 7.565035 8.629140 7.012055 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349136 6.862213 4.599585 5.043265 22 C 6.704691 7.352602 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852173 1.474276 9.311256 9.223082 25 C 4.978980 4.408325 7.282288 5.663761 5.153867 26 C 9.169273 9.210807 2.517325 10.538452 10.578888 27 C 8.163114 7.639640 2.491490 9.469028 9.013871 28 C 10.367615 10.208162 3.789811 11.729839 11.589798 29 C 9.485673 8.809729 3.773640 10.775156 10.174500 30 C 10.517378 10.035919 4.287102 11.845263 11.413814 31 C 11.864766 11.255444 5.718507 13.178613 12.624201 32 H 2.750897 3.876255 4.322157 3.984880 4.845091 33 H 4.150764 4.513165 3.659591 5.485802 5.770649 34 H 2.899229 4.129369 4.836607 4.174890 5.123204 35 H 4.565013 3.869972 4.131133 5.585961 5.018162 36 H 3.362847 3.040206 5.372690 4.148723 3.879367 37 H 4.544099 4.663768 4.312592 5.509219 5.608112 38 H 4.045937 2.920622 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758637 4.831678 7.139715 4.450825 5.403226 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869243 4.967886 7.983627 6.454357 5.624058 45 H 9.290050 9.599450 2.749768 10.661456 10.941699 46 H 7.407740 6.687138 2.681326 8.668646 8.049172 47 H 11.295234 11.234983 4.663498 12.666216 12.615498 48 H 9.825475 8.892477 4.640288 11.060883 10.224636 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839752 2.544290 9.852856 0.000000 25 C 2.099300 7.726480 5.714977 7.955393 0.000000 26 C 8.875180 3.033594 11.155465 1.407359 9.061683 27 C 8.005737 3.787586 9.819183 1.406742 7.766098 28 C 9.906608 4.420053 12.263450 2.432184 9.877002 29 C 9.132834 4.971544 11.056244 2.432801 8.698200 30 C 10.030192 5.233262 12.225948 2.812984 9.717279 31 C 11.251776 6.640946 13.499039 4.244404 10.786682 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204178 3.880210 6.150010 4.680576 3.884508 34 H 2.654903 4.680618 5.113581 6.093696 4.152868 35 H 6.456106 4.891781 5.747511 4.941341 6.583141 36 H 6.208145 5.794539 4.340704 6.430785 6.653403 37 H 7.054753 4.629002 5.956887 5.383531 7.647209 38 H 3.701922 5.725669 5.151948 5.657163 3.169138 39 H 4.719680 7.344115 3.376254 7.485185 4.333125 40 H 5.114511 8.551393 2.165327 10.020867 6.413970 41 H 5.820792 9.491719 2.147166 9.899291 5.615324 42 H 1.080709 7.015493 5.214598 8.233765 3.158159 43 H 7.691475 1.079838 9.873627 2.951798 8.542236 44 H 3.144191 8.541934 6.317292 8.514276 1.081201 45 H 9.025830 2.735239 11.396486 2.167968 9.439381 46 H 7.414932 4.055582 8.920455 2.150531 7.071596 47 H 10.751747 5.077399 13.250590 3.414141 10.781612 48 H 9.458769 5.912897 11.210286 3.415039 8.798259 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727567 2.459365 2.459096 1.431421 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753148 5.001351 6.857098 6.237574 7.073149 34 H 7.117995 6.557217 8.337211 7.862492 8.673845 35 H 6.287009 4.730660 7.231971 5.922395 7.082215 36 H 7.731971 6.402573 8.796783 7.649087 8.767496 37 H 6.554499 5.575760 7.657491 6.834770 7.786508 38 H 6.978260 5.316501 7.832699 6.389637 7.582381 39 H 8.873338 7.093607 9.763106 8.171218 9.456939 40 H 11.189112 10.287415 12.429443 11.621088 12.635038 41 H 11.280722 9.560061 12.219477 10.643702 11.936061 42 H 9.201884 8.559972 10.313873 9.743611 10.567748 43 H 2.922727 4.331396 4.262084 5.333497 5.311484 44 H 9.617350 8.175389 10.319319 8.984246 10.033904 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391492 3.253423 0.000000 34 H 10.035039 2.624604 1.777895 0.000000 35 H 8.327134 3.063754 4.293680 4.776393 0.000000 36 H 10.051189 2.499672 4.737256 4.548962 1.775327 37 H 9.100370 2.477620 4.869488 4.902229 1.773601 38 H 8.749104 4.050800 2.623462 3.475721 3.515340 39 H 10.607600 4.338709 4.556628 4.591120 3.577912 40 H 13.995227 4.506993 6.160088 4.655284 6.451554 41 H 13.084065 5.825242 6.625251 6.122084 5.582200 42 H 11.835756 4.954638 3.585173 2.555093 6.888365 43 H 6.648648 5.159466 4.729092 5.471396 5.943887 44 H 11.004824 7.017024 4.781385 5.205468 7.182832 45 H 4.589039 6.864613 5.936748 7.126591 6.755722 46 H 4.603403 5.596524 4.538546 6.066283 3.864376 47 H 2.682276 8.978472 7.732626 9.167367 8.253995 48 H 2.681948 8.070715 6.738276 8.390485 6.131570 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206396 4.744476 2.431735 0.000000 40 H 4.945109 6.147864 6.083874 4.957019 0.000000 41 H 4.553718 6.319082 4.792305 2.498937 4.304749 42 H 6.468390 7.230287 4.530650 5.379827 4.749976 43 H 6.824718 5.582048 6.726635 8.407056 9.393809 44 H 7.344634 8.397322 3.695711 4.728299 7.239854 45 H 8.044822 6.774721 7.494898 9.373498 11.223224 46 H 5.568664 4.953032 4.426566 6.084761 9.539657 47 H 9.784078 8.576076 8.855127 10.816776 13.327647 48 H 7.891429 7.240299 6.482573 8.147991 11.964920 41 42 43 44 45 41 H 0.000000 42 H 6.270203 0.000000 43 H 10.538549 7.691856 0.000000 44 H 5.900399 4.174195 9.359148 0.000000 45 H 11.714875 9.230554 2.256951 10.077088 0.000000 46 H 8.548106 8.031502 4.806125 7.457676 4.302994 47 H 13.267251 11.111903 4.707956 11.229748 2.452758 48 H 10.590155 10.157875 6.355352 8.966713 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368140363 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3141 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000694 -0.000003413 -0.000002408 2 9 0.000000450 -0.000002911 -0.000000859 3 9 -0.000000120 0.000000851 -0.000000234 4 8 -0.000000289 0.000001589 0.000000629 5 7 -0.000000338 -0.000001248 0.000003362 6 7 0.000000160 -0.000000123 -0.000001524 7 7 -0.000000417 0.000000258 0.000004098 8 7 -0.000000451 -0.000001627 0.000005963 9 7 -0.000000390 0.000003548 0.000000002 10 6 0.000000008 -0.000000078 0.000000083 11 6 0.000000247 -0.000000494 -0.000001853 12 6 0.000000048 -0.000001655 0.000001465 13 6 -0.000000086 0.000000169 0.000000025 14 6 0.000000210 0.000001119 -0.000003212 15 6 0.000000341 -0.000001095 -0.000001858 16 6 0.000000224 -0.000001229 -0.000000480 17 6 -0.000000214 0.000001863 0.000000434 18 6 0.000000326 -0.000001075 -0.000001665 19 6 0.000000240 -0.000001061 -0.000000495 20 6 -0.000000289 0.000002125 0.000000269 21 6 -0.000000195 -0.000002356 0.000004370 22 6 0.000000578 -0.000002853 -0.000002122 23 6 -0.000000066 0.000000627 -0.000000106 24 6 0.000000159 -0.000000098 -0.000001325 25 6 -0.000000653 0.000000098 0.000005724 26 6 0.000000301 -0.000000970 -0.000001505 27 6 -0.000000109 0.000001745 -0.000000791 28 6 0.000000149 -0.000000019 -0.000001235 29 6 -0.000000222 0.000002673 -0.000000368 30 6 -0.000000104 0.000001816 -0.000000658 31 6 -0.000000492 0.000002686 -0.000000181 32 1 0.000000479 -0.000001651 -0.000002362 33 1 0.000000034 -0.000001664 0.000001593 34 1 0.000000252 -0.000002933 0.000000997 35 1 0.000000016 0.000002278 -0.000002744 36 1 0.000000178 0.000001552 -0.000003252 37 1 0.000000409 0.000000744 -0.000004564 38 1 -0.000000405 0.000001652 0.000001993 39 1 -0.000000445 0.000002994 0.000000710 40 1 0.000000371 -0.000002212 -0.000000888 41 1 -0.000000501 0.000003432 0.000000566 42 1 0.000000060 -0.000003637 0.000003812 43 1 0.000000744 -0.000003881 -0.000002344 44 1 -0.000000878 0.000001086 0.000006777 45 1 0.000000507 -0.000002379 -0.000001940 46 1 -0.000000232 0.000002407 -0.000000599 47 1 0.000000228 -0.000000731 -0.000001327 48 1 -0.000000518 0.000004081 0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000021 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 40 DE= 4.55D-13 DEPred=-2.56D-12 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00238 0.00282 0.00316 0.00534 Eigenvalues --- 0.00721 0.00961 0.01412 0.01427 0.01473 Eigenvalues --- 0.01731 0.01747 0.01913 0.02003 0.02020 Eigenvalues --- 0.02081 0.02088 0.02108 0.02120 0.02130 Eigenvalues --- 0.02134 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02252 0.02405 Eigenvalues --- 0.02444 0.02614 0.02902 0.03761 0.04363 Eigenvalues --- 0.04803 0.04925 0.05269 0.05505 0.05597 Eigenvalues --- 0.05621 0.05822 0.05894 0.06342 0.07150 Eigenvalues --- 0.07926 0.08247 0.08358 0.09414 0.12738 Eigenvalues --- 0.14299 0.15107 0.15771 0.15955 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16023 Eigenvalues --- 0.16026 0.16062 0.16154 0.16299 0.17148 Eigenvalues --- 0.17881 0.18913 0.19550 0.20126 0.21976 Eigenvalues --- 0.22429 0.22737 0.23026 0.23904 0.23984 Eigenvalues --- 0.24112 0.24344 0.24824 0.24992 0.25002 Eigenvalues --- 0.25130 0.25558 0.25789 0.26042 0.26281 Eigenvalues --- 0.26652 0.27862 0.28482 0.28852 0.30401 Eigenvalues --- 0.31086 0.31787 0.33203 0.34290 0.34434 Eigenvalues --- 0.34541 0.34658 0.34695 0.34847 0.35115 Eigenvalues --- 0.35308 0.35436 0.35474 0.35535 0.35576 Eigenvalues --- 0.35638 0.35658 0.35749 0.35931 0.36112 Eigenvalues --- 0.36276 0.40635 0.41113 0.41291 0.41392 Eigenvalues --- 0.41999 0.42514 0.44026 0.44311 0.45167 Eigenvalues --- 0.45768 0.46168 0.46326 0.46830 0.47103 Eigenvalues --- 0.47173 0.48138 0.48789 0.49691 0.50724 Eigenvalues --- 0.51173 0.53118 0.53742 0.54777 0.59340 Eigenvalues --- 0.62829 0.63637 1.25470 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.92499345D-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: 0.90488 0.09512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 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-0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 -0.00000 -0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D102 0.00553 0.00000 0.00000 -0.00000 0.00000 0.00553 D103 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D104 -3.13656 0.00000 0.00000 0.00000 0.00000 -3.13656 D105 3.13987 -0.00000 -0.00000 0.00000 0.00000 3.13987 D106 -0.00021 -0.00000 -0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D111 3.13729 0.00000 -0.00000 -0.00000 -0.00000 3.13729 D112 -0.00266 0.00000 -0.00000 0.00000 0.00000 -0.00266 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 -0.00000 -0.00000 0.00000 0.00000 3.14018 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-2.294663D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778965 2.571631 2 9 0 -3.577951 -1.141531 1.742137 3 9 0 -7.049224 -1.128226 -1.422028 4 8 0 -0.882561 0.275584 -1.278998 5 7 0 -2.123224 2.064601 0.713492 6 7 0 1.551768 -1.020310 0.239906 7 7 0 -1.800102 2.771367 -0.406079 8 7 0 -3.448397 3.818611 0.736220 9 7 0 8.669032 0.995243 -1.657402 10 6 0 -1.573941 -0.217078 -0.145680 11 6 0 -0.893069 -1.575054 0.259510 12 6 0 -1.444153 0.809581 1.015618 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545986 -0.933345 15 6 0 0.480079 -1.401028 0.869803 16 6 0 -3.987631 -0.912015 0.464219 17 6 0 -3.547644 -0.258111 -1.777351 18 6 0 2.666312 -0.991906 1.061877 19 6 0 -5.326999 -1.141927 0.182984 20 6 0 -4.884462 -0.474666 -2.111950 21 6 0 -3.106103 2.705555 1.374905 22 6 0 2.426610 -1.372706 2.361094 23 6 0 -5.751807 -0.913174 -1.120123 24 6 0 3.961478 -0.571615 0.496732 25 6 0 -2.626074 3.808180 -0.345808 26 6 0 5.140295 -0.573745 1.265526 27 6 0 4.034169 -0.154705 -0.844844 28 6 0 6.350456 -0.172449 0.718022 29 6 0 5.239572 0.248564 -1.403873 30 6 0 6.409264 0.243005 -0.624702 31 6 0 7.655320 0.657668 -1.194231 32 1 0 -1.532360 -2.017113 1.027982 33 1 0 -0.385848 1.023952 1.176972 34 1 0 -1.875799 0.421027 1.936864 35 1 0 -0.169073 -2.144319 -1.712794 36 1 0 -1.810879 -2.717464 -1.355356 37 1 0 -0.414380 -3.507623 -0.605144 38 1 0 -1.073540 1.232825 -1.346122 39 1 0 -2.850974 0.076228 -2.536225 40 1 0 -6.007231 -1.485304 0.952572 41 1 0 -5.250237 -0.309640 -3.118747 42 1 0 -3.528015 2.336159 2.298738 43 1 0 3.116161 -1.435538 3.189721 44 1 0 -2.627403 4.577367 -1.105640 45 1 0 5.118948 -0.893880 2.301308 46 1 0 3.130191 -0.150670 -1.441451 47 1 0 7.251164 -0.179628 1.321757 48 1 0 5.281563 0.568416 -2.439285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799379 4.697005 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154161 3.667918 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760750 3.148391 4.821465 7 N 6.012498 4.804826 6.617573 2.798714 1.362852 8 N 7.242318 5.062772 6.488081 4.816394 2.198443 9 N 9.384058 12.888416 15.862790 9.586137 11.101237 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397301 2.406653 3.868652 12 C 3.741720 2.981235 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092607 6.409383 2.843403 5.066938 15 C 1.766359 4.158836 7.875107 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521136 17 C 6.310494 3.628793 3.625523 2.763305 3.691647 18 C 2.552493 6.282990 10.028958 4.436296 5.692386 19 C 6.574145 2.343102 2.354211 4.888738 4.563708 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043644 3.893272 6.170001 4.229905 1.346974 22 C 1.723820 6.040803 10.206038 5.188231 5.935542 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662821 11.190487 5.228353 6.634773 25 C 7.157130 5.455751 6.714954 4.048446 2.101200 26 C 4.722808 8.749706 12.494589 6.593235 7.747536 27 C 5.000042 8.100041 11.141027 4.954581 6.728091 28 C 6.100674 10.028021 13.603116 7.517005 8.763998 29 C 6.319860 9.464590 12.365694 6.123466 7.873499 30 C 6.794617 10.356801 13.551638 7.321193 8.826796 31 C 8.221954 11.749287 14.814348 8.546846 10.061749 32 H 2.777719 2.336901 6.101513 3.316753 4.136232 33 H 3.335418 3.898494 7.469087 2.615065 2.077556 34 H 3.494962 2.318799 6.359769 3.368894 2.063781 35 H 4.400180 4.956066 6.960853 2.559918 5.236467 36 H 4.789076 3.898791 5.474521 3.134636 5.219755 37 H 3.803974 4.595247 7.095772 3.871166 5.975670 38 H 5.272432 4.631089 6.425661 0.978411 2.456766 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968908 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952773 3.522304 6.184252 4.903528 2.135459 43 H 2.455541 6.855150 11.166814 6.235958 6.770069 44 H 8.088953 6.459038 7.225400 4.645413 3.142838 45 H 4.451578 8.718375 12.727237 7.085503 7.982657 46 H 4.934780 7.491075 10.226264 4.038597 6.095045 47 H 6.796706 10.879877 14.592097 8.551528 9.658453 48 H 7.142981 9.944808 12.488463 6.279207 8.185930 6 7 8 9 10 6 N 0.000000 7 N 5.101876 0.000000 8 N 6.975896 2.262398 0.000000 9 N 7.636601 10.692202 12.670158 0.000000 10 C 3.250218 3.008282 4.536311 10.424659 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595243 2.448781 3.626198 10.462123 1.555470 13 C 4.699196 3.474891 4.472068 11.876739 1.542523 14 C 3.052671 5.432981 7.086316 10.152020 2.572171 15 C 1.300090 4.923006 6.534172 8.898754 2.579136 16 C 5.544997 4.371500 4.769024 12.974207 2.584728 17 C 5.536630 3.756598 4.790360 12.281386 2.561159 18 C 1.385153 6.022123 7.786962 6.883015 4.476415 19 C 6.880077 5.300931 5.333118 14.277374 3.879280 20 C 6.874155 4.791660 5.348513 13.640544 3.859031 21 C 6.071742 2.209496 1.328148 12.279000 3.633384 22 C 2.321416 6.534193 8.006603 7.792517 4.860432 23 C 7.429897 5.449925 5.580457 14.556487 4.346108 24 C 2.464546 6.722083 8.616129 5.408919 5.583838 25 C 6.411844 1.326968 1.359084 11.713766 4.165301 26 C 3.758835 7.883726 9.661189 4.843265 6.870202 27 C 2.843988 6.541645 8.618340 4.844026 5.651868 28 C 4.896414 8.738492 10.580473 3.518798 7.971452 29 C 4.232251 7.544344 9.633589 3.518949 6.944338 30 C 5.093013 8.592677 10.574050 2.595936 8.010786 31 C 6.490432 9.720798 11.705158 1.164516 9.329732 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968409 2.749477 4.169363 9.488169 2.168208 34 H 4.087216 3.319520 3.931689 11.155355 2.198928 35 H 2.835088 5.341511 7.232439 9.379340 2.853728 36 H 4.090548 5.570325 7.055242 11.122228 2.787721 37 H 3.281245 6.433162 8.042277 10.192714 3.519002 38 H 3.805830 1.943884 4.081958 9.750438 1.947737 39 H 5.319158 3.592441 5.007120 11.589973 2.726087 40 H 7.606745 6.137192 5.892874 15.111511 4.740107 41 H 7.619243 5.362332 5.928732 14.056468 4.728937 42 H 6.427198 3.239001 2.155334 12.892519 4.038886 43 H 3.364692 7.402531 8.758948 7.761293 5.882737 44 H 7.114067 2.106050 2.154574 11.863621 5.001801 45 H 4.121909 8.284759 9.902346 5.642984 7.158252 46 H 2.464681 5.823923 7.985941 5.660257 4.879784 47 H 5.861763 9.675702 11.437193 3.502294 8.946354 48 H 4.859371 7.690052 9.841738 3.502637 7.271558 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512656 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852932 5.853290 20 C 4.771361 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603373 7.088690 5.365094 3.598228 25 C 5.687612 3.498859 4.298895 6.632547 6.185608 26 C 6.198078 6.732830 8.383657 6.650038 4.749590 27 C 5.245442 5.865422 7.108903 5.409910 4.138223 28 C 7.392306 7.861862 9.489779 7.729411 5.999481 29 C 6.610727 7.130278 8.379837 6.687451 5.526620 30 C 7.577020 8.042873 9.495496 7.752638 6.331795 31 C 8.953958 9.365197 10.796293 9.062245 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163648 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776406 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161689 5.108048 3.433496 5.622499 6.488385 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975814 6.451920 5.663324 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536347 4.482859 5.100821 7.351647 7.021398 45 H 6.385710 6.901382 8.648659 6.959652 4.881138 46 H 4.594427 5.280520 6.270737 4.645634 3.732075 47 H 8.330914 8.756757 10.470227 8.705885 6.895192 48 H 7.071354 7.565036 8.629142 7.012055 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833178 4.349136 6.862213 4.599584 5.043265 22 C 6.704690 7.352602 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311256 9.223084 25 C 4.978978 4.408325 7.282290 5.663759 5.153867 26 C 9.169272 9.210809 2.517325 10.538452 10.578890 27 C 8.163115 7.639643 2.491490 9.469028 9.013873 28 C 10.367614 10.208163 3.789811 11.729838 11.589800 29 C 9.485673 8.809731 3.773640 10.775157 10.174502 30 C 10.517378 10.035922 4.287102 11.845263 11.413816 31 C 11.864766 11.255446 5.718507 13.178614 12.624204 32 H 2.750896 3.876254 4.322156 3.984879 4.845090 33 H 4.150763 4.513165 3.659591 5.485802 5.770649 34 H 2.899228 4.129368 4.836606 4.174889 5.123204 35 H 4.565014 3.869973 4.131133 5.585962 5.018163 36 H 3.362848 3.040206 5.372690 4.148724 3.879368 37 H 4.544099 4.663768 4.312592 5.509218 5.608112 38 H 4.045937 2.920623 4.973367 5.105833 4.245603 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688252 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831679 7.139715 4.450824 5.403226 43 H 7.626684 8.394309 2.219661 8.967364 9.645774 44 H 5.869242 4.967886 7.983630 6.454355 5.624057 45 H 9.290049 9.599451 2.749768 10.661455 10.941700 46 H 7.407741 6.687141 2.681326 8.668647 8.049174 47 H 11.295233 11.234985 4.663498 12.666216 12.615499 48 H 9.825476 8.892480 4.640288 11.060884 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130313 8.900368 0.000000 24 C 7.839753 2.544290 9.852857 0.000000 25 C 2.099300 7.726481 5.714976 7.955395 0.000000 26 C 8.875181 3.033594 11.155466 1.407359 9.061686 27 C 8.005738 3.787586 9.819184 1.406742 7.766101 28 C 9.906609 4.420053 12.263451 2.432184 9.877006 29 C 9.132836 4.971544 11.056246 2.432801 8.698204 30 C 10.030193 5.233262 12.225949 2.812984 9.717283 31 C 11.251778 6.640946 13.499041 4.244404 10.786687 32 H 4.990051 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880210 6.150010 4.680577 3.884508 34 H 2.654903 4.680617 5.113580 6.093695 4.152867 35 H 6.456106 4.891781 5.747513 4.941341 6.583142 36 H 6.208145 5.794539 4.340705 6.430785 6.653402 37 H 7.054753 4.629003 5.956886 5.383531 7.647210 38 H 3.701922 5.725670 5.151948 5.657165 3.169139 39 H 4.719681 7.344116 3.376254 7.485188 4.333125 40 H 5.114510 8.551391 2.165327 10.020867 6.413968 41 H 5.820792 9.491720 2.147167 9.899293 5.615324 42 H 1.080709 7.015492 5.214598 8.233764 3.158159 43 H 7.691474 1.079838 9.873626 2.951798 8.542237 44 H 3.144191 8.541935 6.317290 8.514280 1.081201 45 H 9.025830 2.735239 11.396485 2.167969 9.439383 46 H 7.414934 4.055582 8.920457 2.150531 7.071599 47 H 10.751748 5.077399 13.250590 3.414141 10.781616 48 H 9.458771 5.912897 11.210288 3.415039 8.798264 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753149 5.001352 6.857099 6.237574 7.073150 34 H 7.117994 6.557217 8.337210 7.862492 8.673845 35 H 6.287009 4.730660 7.231970 5.922395 7.082215 36 H 7.731970 6.402573 8.796783 7.649087 8.767495 37 H 6.554499 5.575760 7.657490 6.834770 7.786508 38 H 6.978262 5.316503 7.832701 6.389639 7.582384 39 H 8.873340 7.093610 9.763109 8.171222 9.456942 40 H 11.189111 10.287415 12.429442 11.621089 12.635038 41 H 11.280724 9.560064 12.219480 10.643706 11.936064 42 H 9.201883 8.559973 10.313873 9.743611 10.567748 43 H 2.922726 4.331396 4.262083 5.333496 5.311484 44 H 9.617354 8.175393 10.319324 8.984251 10.033909 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391492 3.253423 0.000000 34 H 10.035038 2.624604 1.777895 0.000000 35 H 8.327134 3.063753 4.293679 4.776393 0.000000 36 H 10.051189 2.499672 4.737256 4.548962 1.775327 37 H 9.100370 2.477619 4.869489 4.902228 1.773601 38 H 8.749107 4.050800 2.623461 3.475721 3.515340 39 H 10.607603 4.338708 4.556629 4.591120 3.577913 40 H 13.995227 4.506992 6.160087 4.655283 6.451556 41 H 13.084068 5.825241 6.625251 6.122084 5.582202 42 H 11.835757 4.954638 3.585172 2.555093 6.888365 43 H 6.648647 5.159466 4.729092 5.471394 5.943887 44 H 11.004830 7.017024 4.781385 5.205468 7.182833 45 H 4.589039 6.864612 5.936749 7.126590 6.755722 46 H 4.603403 5.596524 4.538546 6.066283 3.864376 47 H 2.682276 8.978471 7.732627 9.167367 8.253995 48 H 2.681948 8.070715 6.738277 8.390485 6.131570 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206395 4.744476 2.431736 0.000000 40 H 4.945111 6.147864 6.083874 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468390 7.230286 4.530651 5.379828 4.749974 43 H 6.824718 5.582048 6.726636 8.407057 9.393806 44 H 7.344634 8.397323 3.695711 4.728300 7.239852 45 H 8.044821 6.774720 7.494900 9.373500 11.223222 46 H 5.568664 4.953032 4.426568 6.084764 9.539658 47 H 9.784078 8.576075 8.855129 10.816779 13.327645 48 H 7.891429 7.240299 6.482575 8.147995 11.964921 41 42 43 44 45 41 H 0.000000 42 H 6.270203 0.000000 43 H 10.538550 7.691854 0.000000 44 H 5.900399 4.174195 9.359149 0.000000 45 H 11.714876 9.230554 2.256950 10.077092 0.000000 46 H 8.548109 8.031503 4.806125 7.457680 4.302994 47 H 13.267253 11.111903 4.707956 11.229753 2.452758 48 H 10.590159 10.157876 6.355352 8.966719 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368254618 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2577 2053. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2301 2167. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 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 0.000000699 -0.000003396 -0.000002405 2 9 0.000000426 -0.000002939 -0.000000769 3 9 -0.000000063 0.000000865 -0.000000234 4 8 -0.000000263 0.000001556 0.000000660 5 7 -0.000000193 -0.000001316 0.000003277 6 7 0.000000156 -0.000000106 -0.000001517 7 7 -0.000000490 0.000000253 0.000004252 8 7 -0.000000469 -0.000001498 0.000005863 9 7 -0.000000446 0.000003556 0.000000004 10 6 0.000000003 -0.000000047 0.000000111 11 6 0.000000257 -0.000000498 -0.000001853 12 6 0.000000027 -0.000001612 0.000001483 13 6 -0.000000003 0.000000177 -0.000000021 14 6 0.000000215 0.000001124 -0.000003198 15 6 0.000000359 -0.000001143 -0.000001875 16 6 0.000000183 -0.000001249 -0.000000473 17 6 -0.000000286 0.000001864 0.000000364 18 6 0.000000314 -0.000001059 -0.000001656 19 6 0.000000165 -0.000001067 -0.000000542 20 6 -0.000000291 0.000002114 0.000000319 21 6 -0.000000193 -0.000002384 0.000004299 22 6 0.000000587 -0.000002870 -0.000002146 23 6 -0.000000056 0.000000641 -0.000000153 24 6 0.000000158 -0.000000103 -0.000001314 25 6 -0.000000611 0.000000080 0.000005727 26 6 0.000000305 -0.000000964 -0.000001507 27 6 -0.000000134 0.000001729 -0.000000769 28 6 0.000000134 -0.000000032 -0.000001187 29 6 -0.000000273 0.000002670 -0.000000406 30 6 -0.000000124 0.000001796 -0.000000620 31 6 -0.000000336 0.000002725 -0.000000236 32 1 0.000000472 -0.000001644 -0.000002357 33 1 0.000000035 -0.000001677 0.000001591 34 1 0.000000251 -0.000002923 0.000001006 35 1 0.000000021 0.000002282 -0.000002761 36 1 0.000000170 0.000001550 -0.000003253 37 1 0.000000415 0.000000743 -0.000004566 38 1 -0.000000420 0.000001651 0.000001977 39 1 -0.000000442 0.000003001 0.000000718 40 1 0.000000369 -0.000002213 -0.000000885 41 1 -0.000000485 0.000003431 0.000000591 42 1 0.000000006 -0.000003672 0.000003896 43 1 0.000000740 -0.000003880 -0.000002350 44 1 -0.000000876 0.000001097 0.000006781 45 1 0.000000509 -0.000002374 -0.000001944 46 1 -0.000000235 0.000002401 -0.000000601 47 1 0.000000230 -0.000000722 -0.000001333 48 1 -0.000000513 0.000004083 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006781 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000271 RMS 0.000000047 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 Trust test= 0.00D+00 RLast= 3.93D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00035 0.00235 0.00302 0.00316 0.00531 Eigenvalues --- 0.00716 0.00961 0.01410 0.01420 0.01472 Eigenvalues --- 0.01723 0.01747 0.01911 0.02003 0.02020 Eigenvalues --- 0.02081 0.02088 0.02108 0.02120 0.02130 Eigenvalues --- 0.02134 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02253 0.02405 Eigenvalues --- 0.02444 0.02619 0.02899 0.03752 0.04420 Eigenvalues --- 0.04798 0.04906 0.05284 0.05505 0.05596 Eigenvalues --- 0.05622 0.05825 0.05921 0.06356 0.07172 Eigenvalues --- 0.07922 0.08257 0.08351 0.09415 0.12739 Eigenvalues --- 0.14386 0.15104 0.15778 0.15956 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16024 Eigenvalues --- 0.16025 0.16061 0.16155 0.16323 0.17094 Eigenvalues --- 0.17879 0.18897 0.19510 0.20140 0.21981 Eigenvalues --- 0.22430 0.22776 0.23010 0.23902 0.23998 Eigenvalues --- 0.24151 0.24373 0.24850 0.24991 0.25079 Eigenvalues --- 0.25162 0.25559 0.25799 0.26075 0.26264 Eigenvalues --- 0.26816 0.27870 0.28520 0.28881 0.30370 Eigenvalues --- 0.31090 0.31809 0.33110 0.34296 0.34434 Eigenvalues --- 0.34541 0.34659 0.34694 0.34850 0.35113 Eigenvalues --- 0.35334 0.35437 0.35478 0.35535 0.35574 Eigenvalues --- 0.35639 0.35660 0.35759 0.35935 0.36113 Eigenvalues --- 0.36247 0.40657 0.41156 0.41319 0.41445 Eigenvalues --- 0.42003 0.42520 0.43950 0.44427 0.45211 Eigenvalues --- 0.45787 0.46170 0.46329 0.46831 0.47105 Eigenvalues --- 0.47169 0.48166 0.48797 0.49753 0.50655 Eigenvalues --- 0.51176 0.53088 0.53750 0.54787 0.59339 Eigenvalues --- 0.62732 0.63688 1.25493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-3.32801917D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.46354839D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91044 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 -0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 -0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 -0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 -0.00000 0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 -0.00000 0.00000 0.00000 0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 0.00000 0.00000 0.00000 0.00000 2.20724 A48 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A49 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A55 2.14359 0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09285 A78 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A79 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.08924 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A82 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A83 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00674 D2 3.11220 0.00000 0.00000 0.00000 0.00000 3.11220 D3 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00332 D4 3.13703 -0.00000 0.00000 0.00001 0.00001 3.13704 D5 -2.79976 0.00000 0.00000 0.00000 0.00000 -2.79976 D6 -0.72222 -0.00000 0.00000 0.00000 0.00000 -0.72222 D7 1.40197 -0.00000 0.00000 0.00000 0.00000 1.40197 D8 3.12296 0.00000 0.00000 -0.00000 -0.00000 3.12296 D9 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D10 -0.98722 -0.00000 0.00000 -0.00001 -0.00001 -0.98722 D11 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-3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000230 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-8.722121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764634 -1.778970 2.571636 2 9 0 -3.577968 -1.141553 1.742125 3 9 0 -7.049214 -1.128210 -1.422068 4 8 0 -0.882552 0.275589 -1.278975 5 7 0 -2.123223 2.064596 0.713516 6 7 0 1.551765 -1.020315 0.239908 7 7 0 -1.800078 2.771372 -0.406042 8 7 0 -3.448392 3.818609 0.736236 9 7 0 8.669018 0.995244 -1.657432 10 6 0 -1.573941 -0.217080 -0.145666 11 6 0 -0.893071 -1.575059 0.259519 12 6 0 -1.444161 0.809571 1.015640 13 6 0 -3.058586 -0.466743 -0.481633 14 6 0 -0.817750 -2.545988 -0.933338 15 6 0 0.480079 -1.401035 0.869808 16 6 0 -3.987637 -0.912023 0.464206 17 6 0 -3.547631 -0.258094 -1.777352 18 6 0 2.666311 -0.991909 1.061876 19 6 0 -5.327003 -1.141931 0.182958 20 6 0 -4.884446 -0.474645 -2.111965 21 6 0 -3.106113 2.705545 1.374915 22 6 0 2.426614 -1.372709 2.361094 23 6 0 -5.751800 -0.913163 -1.120150 24 6 0 3.961475 -0.571615 0.496726 25 6 0 -2.626049 3.808187 -0.345777 26 6 0 5.140283 -0.573680 1.265534 27 6 0 4.034172 -0.154770 -0.844869 28 6 0 6.350442 -0.172384 0.718024 29 6 0 5.239573 0.248499 -1.403905 30 6 0 6.409256 0.243004 -0.624720 31 6 0 7.655309 0.657668 -1.194255 32 1 0 -1.532360 -2.017119 1.027991 33 1 0 -0.385857 1.023936 1.177008 34 1 0 -1.875820 0.421012 1.936879 35 1 0 -0.169083 -2.144318 -1.712790 36 1 0 -1.810886 -2.717468 -1.355345 37 1 0 -0.414382 -3.507624 -0.605142 38 1 0 -1.073526 1.232832 -1.346093 39 1 0 -2.850955 0.076253 -2.536218 40 1 0 -6.007241 -1.485316 0.952536 41 1 0 -5.250212 -0.309607 -3.118763 42 1 0 -3.528044 2.336141 2.298738 43 1 0 3.116168 -1.435545 3.189718 44 1 0 -2.627361 4.577382 -1.105601 45 1 0 5.118931 -0.893758 2.301334 46 1 0 3.130201 -0.150784 -1.441486 47 1 0 7.251143 -0.179511 1.321770 48 1 0 5.281568 0.568300 -2.439331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466831 0.000000 3 F 8.799397 4.697005 0.000000 4 O 4.664937 4.289593 6.326046 0.000000 5 N 5.154156 3.667930 6.246609 2.951242 0.000000 6 N 2.575284 5.346543 8.760745 3.148376 4.821464 7 N 6.012481 4.804842 6.617589 2.798714 1.362852 8 N 7.242318 5.062787 6.488083 4.816388 2.198443 9 N 9.384059 12.888427 15.862764 9.586116 11.101232 10 C 3.910519 2.904226 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397305 2.406652 3.868653 12 C 3.741716 2.981241 6.412023 2.421942 1.458592 13 C 5.065708 2.381224 4.152959 2.433503 2.951434 14 C 3.921365 4.092596 6.409375 2.843407 5.066939 15 C 1.766360 4.158848 7.875112 3.047146 4.337304 16 C 5.270383 1.361466 3.602502 3.753753 3.521145 17 C 6.310498 3.628793 3.625523 2.763303 3.691646 18 C 2.552493 6.283005 10.028958 4.436278 5.692382 19 C 6.574164 2.343102 2.354211 4.888738 4.563717 20 C 7.453153 4.123792 2.364176 4.155945 4.696322 21 C 6.043649 3.893283 6.169996 4.229899 1.346974 22 C 1.723820 6.040824 10.206048 5.188214 5.935536 23 C 7.539418 3.601434 1.349327 5.014772 5.039440 24 C 3.997843 7.662835 11.190480 5.228333 6.634768 25 C 7.157119 5.455769 6.714969 4.048442 2.101201 26 C 4.722810 8.749715 12.494581 6.593203 7.747499 27 C 5.000042 8.100059 11.141014 4.954577 6.728124 28 C 6.100676 10.028030 13.603102 7.516973 8.763966 29 C 6.319860 9.464606 12.365676 6.123459 7.873527 30 C 6.794618 10.356814 13.551620 7.321172 8.826792 31 C 8.221955 11.749299 14.814326 8.546825 10.061745 32 H 2.777722 2.336902 6.101527 3.316754 4.136231 33 H 3.335400 3.898496 7.469087 2.615067 2.077556 34 H 3.494972 2.318804 6.359767 3.368894 2.063781 35 H 4.400183 4.956055 6.960834 2.559919 5.236466 36 H 4.789077 3.898770 5.474512 3.134649 5.219758 37 H 3.803977 4.595240 7.095772 3.871168 5.975670 38 H 5.272417 4.631093 6.425663 0.978411 2.456762 39 H 6.527213 4.507307 4.507487 2.344143 3.878643 40 H 6.968931 2.577400 2.617629 5.860279 5.267315 41 H 8.409402 5.207377 2.604860 4.775325 5.486462 42 H 5.952788 3.522310 6.184236 4.903522 2.135459 43 H 2.455540 6.855174 11.166827 6.235941 6.770065 44 H 8.088937 6.459057 7.225422 4.645410 3.142839 45 H 4.451580 8.718381 12.727233 7.085462 7.982594 46 H 4.934780 7.491097 10.226252 4.038612 6.095113 47 H 6.796707 10.879883 14.592083 8.551490 9.658402 48 H 7.142981 9.944826 12.488442 6.279210 8.185981 6 7 8 9 10 6 N 0.000000 7 N 5.101863 0.000000 8 N 6.975894 2.262397 0.000000 9 N 7.636600 10.692174 12.670148 0.000000 10 C 3.250215 3.008285 4.536309 10.424652 0.000000 11 C 2.507060 4.489666 5.987368 10.085371 1.572217 12 C 3.595250 2.448780 3.626199 10.462131 1.555470 13 C 4.699192 3.474903 4.472068 11.876725 1.542523 14 C 3.052669 5.432986 7.086314 10.152015 2.572171 15 C 1.300090 4.922996 6.534172 8.898754 2.579134 16 C 5.544999 4.371516 4.769032 12.974202 2.584728 17 C 5.536620 3.756607 4.790353 12.281357 2.561159 18 C 1.385154 6.022101 7.786958 6.883015 4.476411 19 C 6.880079 5.300949 5.333127 14.277365 3.879280 20 C 6.874146 4.791672 5.348506 13.640512 3.859030 21 C 6.071747 2.209496 1.328148 12.279005 3.633381 22 C 2.321416 6.534170 8.006600 7.792519 4.860428 23 C 7.429893 5.449941 5.580459 14.556465 4.346108 24 C 2.464546 6.722057 8.616122 5.408919 5.583833 25 C 6.411832 1.326968 1.359084 11.713736 4.165303 26 C 3.758836 7.883664 9.661143 4.843266 6.870186 27 C 2.843985 6.541663 8.618375 4.844026 5.651876 28 C 4.896415 8.738433 10.580430 3.518798 7.971436 29 C 4.232249 7.544356 9.633619 3.518949 6.944343 30 C 5.093012 8.592650 10.574042 2.595936 8.010780 31 C 6.490431 9.720770 11.705149 1.164516 9.329725 32 H 3.335645 5.005774 6.149147 10.970595 2.149265 33 H 2.968417 2.749474 4.169364 9.488183 2.168208 34 H 4.087233 3.319520 3.931690 11.155376 2.198928 35 H 2.835089 5.341512 7.232433 9.379335 2.853726 36 H 4.090548 5.570337 7.055241 11.122224 2.787724 37 H 3.281242 6.433164 8.042276 10.192707 3.519002 38 H 3.805815 1.943883 4.081951 9.750412 1.947738 39 H 5.319143 3.592445 5.007106 11.589935 2.726086 40 H 7.606750 6.137211 5.892886 15.111508 4.740108 41 H 7.619231 5.362342 5.928721 14.056425 4.728937 42 H 6.427211 3.239001 2.155334 12.892540 4.038881 43 H 3.364692 7.402508 8.758947 7.761298 5.882734 44 H 7.114050 2.106051 2.154574 11.863575 5.001803 45 H 4.121913 8.284670 9.902270 5.642985 7.158228 46 H 2.464676 5.823985 7.986016 5.660256 4.879805 47 H 5.861764 9.675622 11.437126 3.502295 8.946333 48 H 4.859368 7.690092 9.841796 3.502636 7.271570 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543054 2.545029 0.000000 14 C 1.539898 3.930736 3.090088 0.000000 15 C 1.512706 2.934407 3.901467 2.499323 0.000000 16 C 3.171411 3.120454 1.398578 3.830294 4.512663 17 C 3.595820 3.655858 1.400567 3.660473 4.953404 18 C 3.695003 4.488146 5.952535 4.305198 2.232462 19 C 4.455694 4.424723 2.458307 4.852922 5.853298 20 C 4.771364 4.823555 2.447817 4.713559 6.207036 21 C 4.946234 2.546739 3.675928 6.176021 5.475391 22 C 3.934193 4.642789 6.244140 4.770300 2.452292 23 C 5.094000 5.107364 2.803640 5.200564 6.560051 24 C 4.962840 5.603378 7.088684 5.365093 3.598228 25 C 5.687612 3.498859 4.298903 6.632549 6.185602 26 C 6.198080 6.732810 8.383644 6.650053 4.749591 27 C 5.245438 5.865457 7.108902 5.409889 4.138221 28 C 7.392307 7.861848 9.489764 7.729422 5.999482 29 C 6.610723 7.130309 8.379833 6.687432 5.526618 30 C 7.577019 8.042881 9.495485 7.752634 6.331794 31 C 8.953956 9.365205 10.796280 9.062242 7.744839 32 H 1.093004 2.828092 2.648017 2.153412 2.110567 33 H 2.802467 1.091787 3.480904 4.169466 2.593202 34 H 2.786330 1.089031 2.834828 4.261543 3.163662 35 H 2.176745 4.218485 3.560791 1.090713 2.764723 36 H 2.180657 4.265684 2.717699 1.092617 3.454391 37 H 2.170620 4.724992 4.031629 1.093235 2.722729 38 H 3.239568 2.427819 2.752510 3.809891 3.776395 39 H 3.791607 3.890054 2.135245 3.685009 4.987903 40 H 5.161691 5.108051 3.433496 5.622487 6.488395 41 H 5.656751 5.729911 3.432546 5.424408 7.066551 42 H 5.137993 2.884323 3.975803 6.451913 5.663335 43 H 4.967850 5.528450 7.248792 5.805893 3.511715 44 H 6.536348 4.482859 5.100832 7.351651 7.021388 45 H 6.385715 6.901341 8.648643 6.959681 4.881142 46 H 4.594420 5.280582 6.270744 4.645593 3.732071 47 H 8.330916 8.756730 10.470209 8.705904 6.895194 48 H 7.071348 7.565083 8.629141 7.012025 6.154915 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681214 6.871155 0.000000 19 C 1.387753 2.791084 8.042889 0.000000 20 C 2.762648 1.394968 8.206995 2.430596 0.000000 21 C 3.833181 4.349125 6.862219 4.599585 5.043254 22 C 6.704702 7.352598 1.374930 8.057053 8.617794 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956464 7.852158 1.474276 9.311258 9.223068 25 C 4.978994 4.408328 7.282272 5.663777 5.153874 26 C 9.169271 9.210787 2.517325 10.538451 10.578870 27 C 8.163120 7.639629 2.491490 9.469029 9.013856 28 C 10.367611 10.208138 3.789812 11.729835 11.589776 29 C 9.485676 8.809713 3.773640 10.775154 10.174480 30 C 10.517377 10.035898 4.287103 11.845258 11.413791 31 C 11.864763 11.255420 5.718507 13.178607 12.624174 32 H 2.750904 3.876265 4.322158 3.984890 4.845104 33 H 4.150764 4.513164 3.659592 5.485803 5.770649 34 H 2.899228 4.129365 4.836624 4.174889 5.123200 35 H 4.564999 3.869960 4.131135 5.585945 5.018147 36 H 3.362832 3.040212 5.372690 4.148707 3.879369 37 H 4.544095 4.663772 4.312591 5.509215 5.608115 38 H 4.045940 2.920623 4.973345 5.105835 4.245603 39 H 3.357272 1.083061 6.672891 3.874106 2.149084 40 H 2.155442 3.874022 8.688263 1.083000 3.416620 41 H 3.846384 2.168138 8.978565 3.405881 1.083820 42 H 3.758631 4.831661 7.139732 4.450815 5.403206 43 H 7.626699 8.394307 2.219661 8.967382 9.645776 44 H 5.869260 4.967894 7.983603 6.454377 5.624071 45 H 9.290046 9.599429 2.749770 10.661455 10.941682 46 H 7.407751 6.687134 2.681325 8.668650 8.049161 47 H 11.295227 11.234956 4.663498 12.666210 12.615473 48 H 9.825480 8.892463 4.640288 11.060880 10.224615 21 22 23 24 25 21 C 0.000000 22 C 6.943758 0.000000 23 C 5.130308 8.900376 0.000000 24 C 7.839757 2.544291 9.852850 0.000000 25 C 2.099301 7.726463 5.714990 7.955372 0.000000 26 C 8.875152 3.033595 11.155456 1.407359 9.061622 27 C 8.005780 3.787587 9.819175 1.406742 7.766123 28 C 9.906585 4.420055 12.263437 2.432184 9.876943 29 C 9.132874 4.971546 11.056231 2.432801 8.698219 30 C 10.030199 5.233264 12.225933 2.812984 9.717256 31 C 11.251784 6.640948 13.499021 4.244404 10.786659 32 H 4.990051 4.226808 4.861780 5.705607 6.084207 33 H 3.204181 3.880201 6.150011 4.680583 3.884506 34 H 2.654904 4.680633 5.113578 6.093714 4.152868 35 H 6.456101 4.891784 5.747495 4.941342 6.583139 36 H 6.208140 5.794540 4.340696 6.430785 6.653411 37 H 7.054752 4.629003 5.956887 5.383529 7.647211 38 H 3.701916 5.725649 5.151950 5.657141 3.169134 39 H 4.719666 7.344105 3.376254 7.485164 4.333122 40 H 5.114515 8.551411 2.165327 10.020874 6.413988 41 H 5.820777 9.491716 2.147167 9.899272 5.615328 42 H 1.080709 7.015512 5.214582 8.233783 3.158159 43 H 7.691483 1.079838 9.873637 2.951800 8.542219 44 H 3.144191 8.541910 6.317311 8.514246 1.081201 45 H 9.025773 2.735240 11.396478 2.167969 9.439290 46 H 7.415009 4.055583 8.920450 2.150531 7.071665 47 H 10.751703 5.077400 13.250575 3.414141 10.781529 48 H 9.458832 5.912898 11.210272 3.415039 8.798310 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727567 2.459365 2.459096 1.431420 32 H 6.831114 6.161350 8.101709 7.543621 8.420741 33 H 5.753124 5.001399 6.857082 6.237617 7.073163 34 H 7.117992 6.557259 8.337212 7.862532 8.673866 35 H 6.287025 4.730638 7.231983 5.922375 7.082213 36 H 7.731984 6.402555 8.796793 7.649070 8.767493 37 H 6.554522 5.575727 7.657508 6.834741 7.786503 38 H 6.978216 5.316507 7.832656 6.389638 7.582358 39 H 8.873309 7.093589 9.763074 8.171196 9.456909 40 H 11.189117 10.287419 12.429445 11.621091 12.635039 41 H 11.280700 9.560040 12.219449 10.643674 11.936030 42 H 9.201872 8.560024 10.313866 9.743660 10.567769 43 H 2.922727 4.331398 4.262086 5.333500 5.311487 44 H 9.617277 8.175406 10.319246 8.984256 10.033869 45 H 1.084337 3.409017 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877357 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391507 3.253412 0.000000 34 H 10.035059 2.624600 1.777895 0.000000 35 H 8.327130 3.063754 4.293687 4.776396 0.000000 36 H 10.051185 2.499671 4.737258 4.548958 1.775327 37 H 9.100363 2.477621 4.869487 4.902230 1.773601 38 H 8.749081 4.050800 2.623464 3.475720 3.515341 39 H 10.607567 4.338719 4.556627 4.591116 3.577905 40 H 13.995226 4.507002 6.160089 4.655283 6.451538 41 H 13.084029 5.825255 6.625250 6.122079 5.582186 42 H 11.835778 4.954636 3.585178 2.555093 6.888359 43 H 6.648651 5.159468 4.729083 5.471412 5.943889 44 H 11.004786 7.017028 4.781383 5.205469 7.182831 45 H 4.589039 6.864621 5.936695 7.126569 6.755751 46 H 4.603403 5.596517 4.538628 6.066346 3.864331 47 H 2.682276 8.978476 7.732594 9.167357 8.254015 48 H 2.681948 8.070709 6.738340 8.390537 6.131538 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018538 4.843078 0.000000 39 H 3.206412 4.744483 2.431733 0.000000 40 H 4.945090 6.147859 6.083878 4.957019 0.000000 41 H 4.553724 6.319087 4.792305 2.498936 4.304749 42 H 6.468378 7.230283 4.530644 5.379808 4.749970 43 H 6.824718 5.582048 6.726615 8.407046 9.393830 44 H 7.344647 8.397325 3.695708 4.728300 7.239877 45 H 8.044848 6.774765 7.494840 9.373468 11.223230 46 H 5.568628 4.952970 4.426603 6.084752 9.539663 47 H 9.784096 8.576106 8.855073 10.816740 13.327648 48 H 7.891400 7.240252 6.482592 8.147971 11.964921 41 42 43 44 45 41 H 0.000000 42 H 6.270180 0.000000 43 H 10.538548 7.691879 0.000000 44 H 5.900409 4.174196 9.359123 0.000000 45 H 11.714854 9.230516 2.256949 10.076984 0.000000 46 H 8.548088 8.031581 4.806127 7.457741 4.302994 47 H 13.267221 11.111878 4.707958 11.229648 2.452758 48 H 10.590125 10.157944 6.355356 8.966758 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690217 0.0620589 0.0589318 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368761694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000001 -0.000001 -0.000002 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1654. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2274 2154. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2086. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1642 997. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000588 -0.000003534 -0.000002545 2 9 0.000000461 -0.000002840 -0.000001087 3 9 -0.000000123 0.000000835 -0.000000214 4 8 -0.000000315 0.000001575 0.000000459 5 7 -0.000000533 -0.000001349 0.000003553 6 7 0.000000302 -0.000000244 -0.000001418 7 7 -0.000000080 0.000000379 0.000003583 8 7 -0.000000212 -0.000001907 0.000006009 9 7 -0.000000404 0.000003509 0.000000042 10 6 0.000000153 -0.000000098 0.000000119 11 6 0.000000304 -0.000000459 -0.000001900 12 6 0.000000149 -0.000001736 0.000001461 13 6 -0.000000116 0.000000226 -0.000000035 14 6 0.000000214 0.000001029 -0.000003271 15 6 0.000000350 -0.000000969 -0.000001616 16 6 0.000000179 -0.000001388 0.000000026 17 6 -0.000000303 0.000001886 0.000000235 18 6 0.000000266 -0.000001092 -0.000001815 19 6 0.000000318 -0.000001035 -0.000000486 20 6 -0.000000378 0.000002101 0.000000287 21 6 -0.000000359 -0.000001909 0.000004328 22 6 0.000000627 -0.000002723 -0.000002093 23 6 -0.000000022 0.000000686 -0.000000231 24 6 0.000000237 -0.000000099 -0.000001281 25 6 -0.000001008 0.000000045 0.000006073 26 6 0.000000235 -0.000000976 -0.000001534 27 6 -0.000000105 0.000001787 -0.000000869 28 6 0.000000048 -0.000000120 -0.000001043 29 6 -0.000000358 0.000002674 -0.000000354 30 6 -0.000000143 0.000001819 -0.000000726 31 6 -0.000000357 0.000002763 -0.000000278 32 1 0.000000430 -0.000001639 -0.000002372 33 1 0.000000015 -0.000001596 0.000001594 34 1 0.000000183 -0.000002978 0.000001017 35 1 0.000000022 0.000002306 -0.000002711 36 1 0.000000151 0.000001549 -0.000003254 37 1 0.000000382 0.000000766 -0.000004560 38 1 -0.000000381 0.000001710 0.000002060 39 1 -0.000000412 0.000002975 0.000000723 40 1 0.000000367 -0.000002219 -0.000000880 41 1 -0.000000503 0.000003429 0.000000578 42 1 0.000000074 -0.000003651 0.000003797 43 1 0.000000811 -0.000003872 -0.000002321 44 1 -0.000000851 0.000001012 0.000006774 45 1 0.000000502 -0.000002414 -0.000001947 46 1 -0.000000186 0.000002435 -0.000000574 47 1 0.000000289 -0.000000755 -0.000001305 48 1 -0.000000511 0.000004104 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006774 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000497 RMS 0.000000101 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= 2.00D-11 DEPred=-8.72D-12 R=-2.29D+00 Trust test=-2.29D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00052 0.00239 0.00300 0.00311 0.00546 Eigenvalues --- 0.00719 0.00962 0.01415 0.01440 0.01476 Eigenvalues --- 0.01722 0.01747 0.01919 0.02003 0.02020 Eigenvalues --- 0.02081 0.02088 0.02108 0.02120 0.02131 Eigenvalues --- 0.02134 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02253 0.02404 Eigenvalues --- 0.02444 0.02613 0.02905 0.03787 0.04298 Eigenvalues --- 0.04803 0.04875 0.05237 0.05503 0.05577 Eigenvalues --- 0.05620 0.05807 0.05881 0.06357 0.07143 Eigenvalues --- 0.07909 0.08242 0.08356 0.09411 0.12717 Eigenvalues --- 0.14195 0.15026 0.15683 0.15952 0.16000 Eigenvalues --- 0.16002 0.16003 0.16004 0.16009 0.16024 Eigenvalues --- 0.16027 0.16059 0.16156 0.16293 0.17143 Eigenvalues --- 0.17893 0.18836 0.19430 0.20229 0.21964 Eigenvalues --- 0.22425 0.22731 0.22974 0.23875 0.23984 Eigenvalues --- 0.24158 0.24371 0.24832 0.24980 0.25009 Eigenvalues --- 0.25114 0.25564 0.25792 0.26063 0.26299 Eigenvalues --- 0.26577 0.27926 0.28439 0.28824 0.30356 Eigenvalues --- 0.31048 0.31757 0.33202 0.34289 0.34435 Eigenvalues --- 0.34541 0.34662 0.34695 0.34842 0.35110 Eigenvalues --- 0.35287 0.35435 0.35463 0.35535 0.35578 Eigenvalues --- 0.35639 0.35658 0.35726 0.35925 0.36116 Eigenvalues --- 0.36269 0.40591 0.41091 0.41273 0.41337 Eigenvalues --- 0.42005 0.42518 0.43973 0.44308 0.45169 Eigenvalues --- 0.45732 0.46151 0.46305 0.46826 0.47104 Eigenvalues --- 0.47162 0.48105 0.48817 0.49710 0.50877 Eigenvalues --- 0.51175 0.53133 0.53707 0.54795 0.59346 Eigenvalues --- 0.62780 0.63487 1.25312 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-1.36427913D-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: 0.09097 0.90903 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 -0.00000 0.00000 -0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 0.00000 2.63611 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62413 0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 0.00000 -0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 0.00000 0.00000 -0.00000 0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 -0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 -0.00000 0.00000 1.55801 A2 1.87548 -0.00000 -0.00000 0.00000 -0.00000 1.87548 A3 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 -0.00000 0.00000 1.90669 A5 2.27502 -0.00000 -0.00000 0.00000 -0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79311 0.00000 -0.00000 0.00000 0.00000 1.79311 A9 1.87059 0.00000 0.00000 -0.00000 0.00000 1.87060 A10 1.90409 -0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91044 -0.00000 -0.00000 0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 0.00000 1.97983 A17 1.85171 -0.00000 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000221 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.286717D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764634 -1.778972 2.571639 2 9 0 -3.577964 -1.141538 1.742133 3 9 0 -7.049218 -1.128216 -1.422052 4 8 0 -0.882553 0.275578 -1.278985 5 7 0 -2.123219 2.064599 0.713498 6 7 0 1.551765 -1.020315 0.239912 7 7 0 -1.800078 2.771367 -0.406067 8 7 0 -3.448385 3.818614 0.736212 9 7 0 8.669014 0.995263 -1.657421 10 6 0 -1.573940 -0.217083 -0.145670 11 6 0 -0.893072 -1.575060 0.259522 12 6 0 -1.444157 0.809576 1.015629 13 6 0 -3.058587 -0.466747 -0.481632 14 6 0 -0.817751 -2.545995 -0.933330 15 6 0 0.480078 -1.401034 0.869812 16 6 0 -3.987636 -0.912018 0.464213 17 6 0 -3.547634 -0.258108 -1.777351 18 6 0 2.666311 -0.991910 1.061879 19 6 0 -5.327002 -1.141925 0.182970 20 6 0 -4.884451 -0.474659 -2.111959 21 6 0 -3.106105 2.705555 1.374898 22 6 0 2.426614 -1.372711 2.361097 23 6 0 -5.751803 -0.913168 -1.120139 24 6 0 3.961474 -0.571615 0.496730 25 6 0 -2.626048 3.808183 -0.345805 26 6 0 5.140293 -0.573739 1.265521 27 6 0 4.034159 -0.154707 -0.844847 28 6 0 6.350451 -0.172439 0.718012 29 6 0 5.239559 0.248566 -1.403880 30 6 0 6.409253 0.243014 -0.624713 31 6 0 7.655305 0.657683 -1.194245 32 1 0 -1.532362 -2.017115 1.027996 33 1 0 -0.385852 1.023941 1.176992 34 1 0 -1.875813 0.421023 1.936871 35 1 0 -0.169080 -2.144330 -1.712782 36 1 0 -1.810885 -2.717475 -1.355338 37 1 0 -0.414385 -3.507631 -0.605128 38 1 0 -1.073527 1.232821 -1.346108 39 1 0 -2.850960 0.076232 -2.536221 40 1 0 -6.007239 -1.485304 0.952553 41 1 0 -5.250219 -0.309629 -3.118758 42 1 0 -3.528031 2.336158 2.298725 43 1 0 3.116168 -1.435543 3.189722 44 1 0 -2.627363 4.577372 -1.105634 45 1 0 5.118951 -0.893872 2.301304 46 1 0 3.130180 -0.150677 -1.441450 47 1 0 7.251161 -0.179612 1.321745 48 1 0 5.281546 0.568417 -2.439292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466828 0.000000 3 F 8.799394 4.697004 0.000000 4 O 4.664944 4.289593 6.326046 0.000000 5 N 5.154165 3.667927 6.246608 2.951242 0.000000 6 N 2.575284 5.346539 8.760746 3.148379 4.821460 7 N 6.012493 4.804838 6.617586 2.798714 1.362852 8 N 7.242326 5.062783 6.488083 4.816390 2.198443 9 N 9.384059 12.888419 15.862767 9.586115 11.101217 10 C 3.910524 2.904226 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397304 2.406652 3.868652 12 C 3.741725 2.981239 6.412023 2.421942 1.458592 13 C 5.065710 2.381224 4.152959 2.433503 2.951433 14 C 3.921361 4.092601 6.409378 2.843405 5.066939 15 C 1.766360 4.158845 7.875111 3.047150 4.337304 16 C 5.270381 1.361466 3.602502 3.753753 3.521142 17 C 6.310499 3.628793 3.625523 2.763303 3.691647 18 C 2.552493 6.283001 10.028958 4.436283 5.692382 19 C 6.574161 2.343101 2.354211 4.888738 4.563714 20 C 7.453152 4.123792 2.364176 4.155946 4.696322 21 C 6.043657 3.893280 6.169997 4.229900 1.346974 22 C 1.723820 6.040821 10.206047 5.188221 5.935542 23 C 7.539415 3.601434 1.349327 5.014772 5.039439 24 C 3.997843 7.662830 11.190481 5.228336 6.634764 25 C 7.157130 5.455764 6.714966 4.048443 2.101201 26 C 4.722810 8.749718 12.494586 6.593218 7.747526 27 C 5.000041 8.100044 11.141012 4.954562 6.728080 28 C 6.100676 10.028031 13.603107 7.516986 8.763985 29 C 6.319860 9.464592 12.365674 6.123446 7.873485 30 C 6.794617 10.356807 13.551622 7.321173 8.826780 31 C 8.221954 11.749292 14.814329 8.546825 10.061731 32 H 2.777721 2.336903 6.101523 3.316754 4.136232 33 H 3.335413 3.898495 7.469087 2.615068 2.077556 34 H 3.494978 2.318801 6.359767 3.368894 2.063781 35 H 4.400179 4.956059 6.960841 2.559918 5.236466 36 H 4.789075 3.898778 5.474516 3.134645 5.219757 37 H 3.803971 4.595244 7.095773 3.871167 5.975670 38 H 5.272425 4.631092 6.425663 0.978411 2.456763 39 H 6.527215 4.507307 4.507487 2.344143 3.878645 40 H 6.968927 2.577400 2.617629 5.860279 5.267312 41 H 8.409402 5.207377 2.604860 4.775326 5.486463 42 H 5.952793 3.522308 6.184240 4.903524 2.135459 43 H 2.455541 6.855170 11.166825 6.235948 6.770070 44 H 8.088949 6.459052 7.225418 4.645411 3.142838 45 H 4.451580 8.718391 12.727240 7.085487 7.982650 46 H 4.934779 7.491075 10.226246 4.038579 6.095035 47 H 6.796707 10.879889 14.592091 8.551509 9.658439 48 H 7.142980 9.944806 12.488438 6.279187 8.185914 6 7 8 9 10 6 N 0.000000 7 N 5.101862 0.000000 8 N 6.975890 2.262398 0.000000 9 N 7.636600 10.692162 12.670128 0.000000 10 C 3.250213 3.008285 4.536310 10.424648 0.000000 11 C 2.507060 4.489666 5.987368 10.085371 1.572216 12 C 3.595244 2.448780 3.626198 10.462117 1.555470 13 C 4.699192 3.474901 4.472069 11.876724 1.542523 14 C 3.052671 5.432984 7.086315 10.152020 2.572171 15 C 1.300090 4.922999 6.534172 8.898753 2.579135 16 C 5.544998 4.371513 4.769030 12.974199 2.584728 17 C 5.536622 3.756606 4.790356 12.281360 2.561159 18 C 1.385153 6.022106 7.786958 6.883015 4.476412 19 C 6.880078 5.300945 5.333126 14.277363 3.879280 20 C 6.874148 4.791671 5.348509 13.640516 3.859031 21 C 6.071741 2.209496 1.328148 12.278985 3.633382 22 C 2.321416 6.534180 8.006605 7.792518 4.860431 23 C 7.429893 5.449938 5.580459 14.556467 4.346108 24 C 2.464546 6.722058 8.616117 5.408919 5.583832 25 C 6.411831 1.326968 1.359084 11.713722 4.165303 26 C 3.758835 7.883698 9.661176 4.843266 6.870196 27 C 2.843987 6.541618 8.618323 4.844026 5.651860 28 C 4.896414 8.738460 10.580455 3.518798 7.971444 29 C 4.232250 7.544312 9.633567 3.518949 6.944328 30 C 5.093012 8.592642 10.574028 2.595936 8.010777 31 C 6.490431 9.720760 11.705131 1.164516 9.329721 32 H 3.335644 5.005774 6.149148 10.970595 2.149265 33 H 2.968410 2.749474 4.169364 9.488167 2.168208 34 H 4.087226 3.319520 3.931690 11.155360 2.198928 35 H 2.835089 5.341511 7.232435 9.379340 2.853726 36 H 4.090549 5.570334 7.055242 11.122228 2.787723 37 H 3.281246 6.433163 8.042276 10.192718 3.519002 38 H 3.805816 1.943883 4.081952 9.750407 1.947738 39 H 5.319146 3.592445 5.007111 11.589939 2.726086 40 H 7.606748 6.137207 5.892884 15.111505 4.740108 41 H 7.619234 5.362341 5.928726 14.056433 4.728937 42 H 6.427204 3.239001 2.155334 12.892517 4.038883 43 H 3.364692 7.402518 8.758951 7.761296 5.882737 44 H 7.114050 2.106050 2.154574 11.863562 5.001803 45 H 4.121910 8.284733 9.902337 5.642985 7.158248 46 H 2.464679 5.823900 7.985925 5.660257 4.879775 47 H 5.861763 9.675668 11.437174 3.502295 8.946347 48 H 4.859369 7.690019 9.841712 3.502636 7.271547 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543054 2.545029 0.000000 14 C 1.539898 3.930736 3.090089 0.000000 15 C 1.512706 2.934406 3.901467 2.499323 0.000000 16 C 3.171411 3.120453 1.398579 3.830298 4.512662 17 C 3.595819 3.655859 1.400567 3.660473 4.953405 18 C 3.695003 4.488144 5.952535 4.305197 2.232462 19 C 4.455694 4.424722 2.458307 4.852926 5.853296 20 C 4.771364 4.823556 2.447817 4.713560 6.207036 21 C 4.946235 2.546739 3.675929 6.176023 5.475390 22 C 3.934193 4.642793 6.244142 4.770298 2.452292 23 C 5.093999 5.107364 2.803640 5.200566 6.560050 24 C 4.962840 5.603373 7.088684 5.365094 3.598228 25 C 5.687612 3.498859 4.298902 6.632549 6.185603 26 C 6.198078 6.732829 8.383652 6.650040 4.749590 27 C 5.245440 5.865420 7.108891 5.409909 4.138221 28 C 7.392306 7.861860 9.489771 7.729413 5.999481 29 C 6.610725 7.130274 8.379823 6.687450 5.526619 30 C 7.577019 8.042870 9.495484 7.752638 6.331794 31 C 8.953956 9.365192 10.796279 9.062246 7.744839 32 H 1.093004 2.828094 2.648015 2.153412 2.110567 33 H 2.802468 1.091787 3.480904 4.169465 2.593203 34 H 2.786329 1.089031 2.834827 4.261543 3.163658 35 H 2.176745 4.218484 3.560795 1.090713 2.764722 36 H 2.180658 4.265684 2.717701 1.092617 3.454391 37 H 2.170620 4.724992 4.031629 1.093235 2.722730 38 H 3.239568 2.427818 2.752510 3.809889 3.776398 39 H 3.791605 3.890055 2.135245 3.685007 4.987904 40 H 5.161691 5.108050 3.433496 5.622492 6.488392 41 H 5.656750 5.729912 3.432546 5.424408 7.066552 42 H 5.137994 2.884323 3.975806 6.451916 5.663333 43 H 4.967850 5.528453 7.248793 5.805891 3.511715 44 H 6.536348 4.482859 5.100830 7.351650 7.021390 45 H 6.385711 6.901382 8.648658 6.959655 4.881140 46 H 4.594423 5.280519 6.270724 4.645631 3.732072 47 H 8.330914 8.756755 10.470221 8.705887 6.895193 48 H 7.071350 7.565032 8.629125 7.012054 6.154916 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681212 6.871158 0.000000 19 C 1.387753 2.791084 8.042888 0.000000 20 C 2.762648 1.394968 8.206997 2.430596 0.000000 21 C 3.833181 4.349128 6.862216 4.599585 5.043257 22 C 6.704700 7.352601 1.374930 8.057051 8.617795 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956462 7.852161 1.474276 9.311256 9.223071 25 C 4.978990 4.408329 7.282275 5.663773 5.153874 26 C 9.169276 9.210797 2.517325 10.538455 10.578879 27 C 8.163109 7.639623 2.491490 9.469021 9.013853 28 C 10.367615 10.208147 3.789811 11.729838 11.589784 29 C 9.485666 8.809708 3.773640 10.775146 10.174478 30 C 10.517374 10.035900 4.287102 11.845257 11.413794 31 C 11.864760 11.255422 5.718507 13.178605 12.624178 32 H 2.750902 3.876262 4.322158 3.984887 4.845100 33 H 4.150764 4.513165 3.659591 5.485802 5.770649 34 H 2.899227 4.129365 4.836619 4.174888 5.123200 35 H 4.565005 3.869965 4.131133 5.585951 5.018153 36 H 3.362839 3.040210 5.372690 4.148714 3.879369 37 H 4.544097 4.663771 4.312592 5.509217 5.608114 38 H 4.045940 2.920624 4.973350 5.105835 4.245605 39 H 3.357272 1.083061 6.672895 3.874106 2.149085 40 H 2.155442 3.874022 8.688260 1.083000 3.416620 41 H 3.846384 2.168138 8.978568 3.405881 1.083820 42 H 3.758632 4.831666 7.139727 4.450817 5.403212 43 H 7.626697 8.394309 2.219661 8.967379 9.645777 44 H 5.869256 4.967894 7.983608 6.454373 5.624070 45 H 9.290057 9.599444 2.749769 10.661464 10.941694 46 H 7.407732 6.687119 2.681325 8.668636 8.049152 47 H 11.295235 11.234970 4.663498 12.666217 12.615485 48 H 9.825465 8.892453 4.640288 11.060869 10.224609 21 22 23 24 25 21 C 0.000000 22 C 6.943761 0.000000 23 C 5.130310 8.900375 0.000000 24 C 7.839751 2.544290 9.852851 0.000000 25 C 2.099300 7.726472 5.714988 7.955372 0.000000 26 C 8.875179 3.033595 11.155462 1.407359 9.061659 27 C 8.005731 3.787586 9.819170 1.406742 7.766074 28 C 9.906604 4.420055 12.263443 2.432184 9.876973 29 C 9.132826 4.971545 11.056227 2.432801 8.698170 30 C 10.030184 5.233263 12.225935 2.812984 9.717247 31 C 11.251765 6.640947 13.499022 4.244404 10.786646 32 H 4.990052 4.226808 4.861776 5.705607 6.084207 33 H 3.204180 3.880208 6.150010 4.680577 3.884506 34 H 2.654904 4.680633 5.113577 6.093706 4.152868 35 H 6.456103 4.891781 5.747502 4.941342 6.583139 36 H 6.208142 5.794539 4.340699 6.430786 6.653409 37 H 7.054752 4.629000 5.956887 5.383532 7.647210 38 H 3.701917 5.725657 5.151951 5.657143 3.169135 39 H 4.719670 7.344109 3.376254 7.485169 4.333124 40 H 5.114514 8.551407 2.165327 10.020871 6.413984 41 H 5.820782 9.491719 2.147166 9.899277 5.615329 42 H 1.080709 7.015511 5.214586 8.233773 3.158159 43 H 7.691486 1.079839 9.873635 2.951799 8.542228 44 H 3.144191 8.541920 6.317307 8.514248 1.081201 45 H 9.025832 2.735240 11.396487 2.167969 9.439360 46 H 7.414926 4.055581 8.920440 2.150531 7.071575 47 H 10.751743 5.077401 13.250584 3.414141 10.781581 48 H 9.458757 5.912897 11.210265 3.415039 8.798228 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727567 2.459365 2.459096 1.431420 32 H 6.831111 6.161352 8.101707 7.543623 8.420741 33 H 5.753147 5.001354 6.857096 6.237576 7.073149 34 H 7.118006 6.557224 8.337220 7.862498 8.673852 35 H 6.287010 4.730659 7.231971 5.922394 7.082216 36 H 7.731972 6.402572 8.796784 7.649086 8.767496 37 H 6.554502 5.575760 7.657494 6.834771 7.786511 38 H 6.978239 5.316479 7.832675 6.389612 7.582356 39 H 8.873321 7.093585 9.763085 8.171192 9.456914 40 H 11.189119 10.287411 12.429447 11.621082 12.635036 41 H 11.280709 9.560040 12.219459 10.643676 11.936037 42 H 9.201894 8.559975 10.313880 9.743611 10.567751 43 H 2.922728 4.331396 4.262085 5.333497 5.311485 44 H 9.617318 8.175357 10.319280 8.984207 10.033861 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391491 3.253415 0.000000 34 H 10.035044 2.624601 1.777895 0.000000 35 H 8.327134 3.063754 4.293684 4.776394 0.000000 36 H 10.051189 2.499672 4.737257 4.548959 1.775327 37 H 9.100373 2.477620 4.869487 4.902229 1.773601 38 H 8.749077 4.050800 2.623463 3.475720 3.515341 39 H 10.607572 4.338715 4.556628 4.591116 3.577908 40 H 13.995223 4.507000 6.160088 4.655282 6.451545 41 H 13.084036 5.825251 6.625251 6.122080 5.582192 42 H 11.835757 4.954638 3.585176 2.555094 6.888360 43 H 6.648649 5.159468 4.729089 5.471411 5.943886 44 H 11.004775 7.017028 4.781383 5.205469 7.182831 45 H 4.589039 6.864616 5.936744 7.126604 6.755724 46 H 4.603403 5.596521 4.538551 6.066289 3.864374 47 H 2.682276 8.978473 7.732623 9.167377 8.253997 48 H 2.681948 8.070712 6.738279 8.390489 6.131569 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018534 4.843077 0.000000 39 H 3.206405 4.744480 2.431735 0.000000 40 H 4.945098 6.147861 6.083877 4.957019 0.000000 41 H 4.553722 6.319086 4.792307 2.498937 4.304749 42 H 6.468382 7.230285 4.530645 5.379813 4.749970 43 H 6.824718 5.582045 6.726623 8.407050 9.393825 44 H 7.344643 8.397324 3.695708 4.728302 7.239872 45 H 8.044824 6.774724 7.494879 9.373485 11.223236 46 H 5.568661 4.953030 4.426545 6.084738 9.539649 47 H 9.784080 8.576080 8.855102 10.816756 13.327653 48 H 7.891427 7.240300 6.482548 8.147962 11.964909 41 42 43 44 45 41 H 0.000000 42 H 6.270186 0.000000 43 H 10.538550 7.691878 0.000000 44 H 5.900409 4.174195 9.359133 0.000000 45 H 11.714866 9.230569 2.256952 10.077059 0.000000 46 H 8.548082 8.031503 4.806124 7.457649 4.302994 47 H 13.267234 11.111912 4.707958 11.229707 2.452759 48 H 10.590123 10.157872 6.355353 8.966672 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690218 0.0620590 0.0589317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1370071236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 1349 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 4.00D-15 for 1649 1448. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003406 -0.000002403 2 9 0.000000538 -0.000002924 -0.000000741 3 9 -0.000000062 0.000000848 -0.000000204 4 8 -0.000000345 0.000001618 0.000000617 5 7 -0.000000182 -0.000001359 0.000003230 6 7 0.000000213 -0.000000133 -0.000001566 7 7 -0.000000438 0.000000267 0.000004075 8 7 -0.000000469 -0.000001542 0.000005886 9 7 -0.000000417 0.000003511 0.000000037 10 6 0.000000029 -0.000000044 0.000000045 11 6 0.000000269 -0.000000499 -0.000001923 12 6 0.000000056 -0.000001659 0.000001472 13 6 0.000000013 0.000000202 0.000000058 14 6 0.000000195 0.000001135 -0.000003187 15 6 0.000000348 -0.000001089 -0.000001780 16 6 0.000000143 -0.000001234 -0.000000604 17 6 -0.000000275 0.000001853 0.000000383 18 6 0.000000216 -0.000001112 -0.000001632 19 6 0.000000207 -0.000001065 -0.000000517 20 6 -0.000000313 0.000002113 0.000000317 21 6 -0.000000220 -0.000002208 0.000004355 22 6 0.000000600 -0.000002831 -0.000002117 23 6 -0.000000066 0.000000652 -0.000000158 24 6 0.000000165 -0.000000091 -0.000001295 25 6 -0.000000707 0.000000002 0.000005869 26 6 0.000000340 -0.000000956 -0.000001481 27 6 -0.000000159 0.000001743 -0.000000833 28 6 0.000000157 -0.000000030 -0.000001167 29 6 -0.000000284 0.000002684 -0.000000453 30 6 -0.000000121 0.000001774 -0.000000552 31 6 -0.000000345 0.000002760 -0.000000278 32 1 0.000000437 -0.000001650 -0.000002371 33 1 -0.000000002 -0.000001641 0.000001588 34 1 0.000000242 -0.000002944 0.000001034 35 1 0.000000025 0.000002278 -0.000002745 36 1 0.000000165 0.000001549 -0.000003257 37 1 0.000000408 0.000000741 -0.000004564 38 1 -0.000000377 0.000001636 0.000002008 39 1 -0.000000467 0.000002981 0.000000705 40 1 0.000000376 -0.000002214 -0.000000886 41 1 -0.000000488 0.000003433 0.000000582 42 1 0.000000027 -0.000003689 0.000003895 43 1 0.000000720 -0.000003892 -0.000002355 44 1 -0.000000879 0.000001057 0.000006792 45 1 0.000000503 -0.000002373 -0.000001950 46 1 -0.000000218 0.000002401 -0.000000598 47 1 0.000000219 -0.000000728 -0.000001330 48 1 -0.000000508 0.000004073 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006792 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000189 RMS 0.000000045 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 43 DE= -3.59D-11 DEPred=-3.29D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00032 0.00238 0.00305 0.00352 0.00539 Eigenvalues --- 0.00718 0.00961 0.01413 0.01432 0.01472 Eigenvalues --- 0.01732 0.01747 0.01918 0.02004 0.02020 Eigenvalues --- 0.02081 0.02088 0.02108 0.02121 0.02130 Eigenvalues --- 0.02135 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02198 0.02227 0.02235 0.02254 0.02407 Eigenvalues --- 0.02444 0.02619 0.02907 0.03794 0.04495 Eigenvalues --- 0.04811 0.04942 0.05289 0.05505 0.05613 Eigenvalues --- 0.05626 0.05841 0.05915 0.06396 0.07192 Eigenvalues --- 0.07936 0.08273 0.08367 0.09414 0.12754 Eigenvalues --- 0.14425 0.15080 0.15807 0.15959 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16010 0.16025 Eigenvalues --- 0.16027 0.16064 0.16159 0.16331 0.17198 Eigenvalues --- 0.17879 0.18884 0.19616 0.20364 0.21987 Eigenvalues --- 0.22429 0.22766 0.23069 0.23909 0.23993 Eigenvalues --- 0.24179 0.24407 0.24840 0.24994 0.25025 Eigenvalues --- 0.25140 0.25571 0.25799 0.26057 0.26327 Eigenvalues --- 0.26788 0.27942 0.28514 0.28895 0.30464 Eigenvalues --- 0.31129 0.31827 0.33165 0.34325 0.34436 Eigenvalues --- 0.34543 0.34654 0.34699 0.34866 0.35129 Eigenvalues --- 0.35331 0.35438 0.35478 0.35536 0.35584 Eigenvalues --- 0.35639 0.35660 0.35763 0.35938 0.36121 Eigenvalues --- 0.36256 0.40671 0.41136 0.41332 0.41462 Eigenvalues --- 0.42019 0.42529 0.43976 0.44436 0.45249 Eigenvalues --- 0.45777 0.46184 0.46349 0.46828 0.47104 Eigenvalues --- 0.47183 0.48117 0.48835 0.49782 0.50902 Eigenvalues --- 0.51221 0.53157 0.53769 0.54838 0.59449 Eigenvalues --- 0.62699 0.63658 1.25536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-3.14066677D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.76126 0.23874 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002000 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 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D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D102 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D103 0.00168 -0.00000 -0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 0.00000 -0.00000 0.00000 -0.00000 -3.13656 D105 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D106 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D108 -3.14131 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D110 -3.14096 0.00000 -0.00000 0.00000 0.00000 -3.14096 D111 3.13729 -0.00000 0.00000 -0.00000 0.00000 3.13729 D112 -0.00266 -0.00000 0.00000 -0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 0.00000 -0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-7.449772D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778957 2.571630 2 9 0 -3.577949 -1.141537 1.742134 3 9 0 -7.049222 -1.128229 -1.422031 4 8 0 -0.882562 0.275593 -1.278995 5 7 0 -2.123230 2.064601 0.713499 6 7 0 1.551770 -1.020308 0.239904 7 7 0 -1.800108 2.771372 -0.406070 8 7 0 -3.448409 3.818607 0.736230 9 7 0 8.669039 0.995225 -1.657406 10 6 0 -1.573941 -0.217073 -0.145679 11 6 0 -0.893068 -1.575050 0.259507 12 6 0 -1.444157 0.809582 1.015622 13 6 0 -3.058588 -0.466743 -0.481634 14 6 0 -0.817743 -2.545980 -0.933350 15 6 0 0.480080 -1.401024 0.869801 16 6 0 -3.987630 -0.912018 0.464216 17 6 0 -3.547644 -0.258106 -1.777351 18 6 0 2.666313 -0.991903 1.061875 19 6 0 -5.326997 -1.141931 0.182981 20 6 0 -4.884462 -0.474663 -2.111951 21 6 0 -3.106113 2.705550 1.374912 22 6 0 2.426610 -1.372699 2.361094 23 6 0 -5.751806 -0.913175 -1.120126 24 6 0 3.961480 -0.571615 0.496730 25 6 0 -2.626084 3.808181 -0.345797 26 6 0 5.140293 -0.573727 1.265531 27 6 0 4.034176 -0.154727 -0.844852 28 6 0 6.350456 -0.172436 0.718026 29 6 0 5.239581 0.248538 -1.403882 30 6 0 6.409269 0.242996 -0.624705 31 6 0 7.655326 0.657654 -1.194234 32 1 0 -1.532358 -2.017111 1.027977 33 1 0 -0.385852 1.023955 1.176977 34 1 0 -1.875803 0.421024 1.936866 35 1 0 -0.169071 -2.144310 -1.712799 36 1 0 -1.810876 -2.717458 -1.355361 37 1 0 -0.414376 -3.507616 -0.605151 38 1 0 -1.073541 1.232835 -1.346116 39 1 0 -2.850975 0.076236 -2.536225 40 1 0 -6.007228 -1.485313 0.952568 41 1 0 -5.250236 -0.309635 -3.118748 42 1 0 -3.528025 2.336150 2.298743 43 1 0 3.116161 -1.435531 3.189721 44 1 0 -2.627413 4.577371 -1.105626 45 1 0 5.118942 -0.893844 2.301319 46 1 0 3.130202 -0.150706 -1.441464 47 1 0 7.251161 -0.179601 1.321766 48 1 0 5.281576 0.568372 -2.439298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466805 0.000000 3 F 8.799377 4.697005 0.000000 4 O 4.664947 4.289591 6.326048 0.000000 5 N 5.154156 3.667917 6.246603 2.951244 0.000000 6 N 2.575284 5.346532 8.760750 3.148394 4.821471 7 N 6.012492 4.804825 6.617573 2.798714 1.362852 8 N 7.242313 5.062770 6.488077 4.816394 2.198443 9 N 9.384058 12.888419 15.862793 9.586143 11.101254 10 C 3.910519 2.904224 5.695435 1.416027 2.499189 11 C 2.852271 3.097532 6.397301 2.406654 3.868652 12 C 3.741715 2.981234 6.412022 2.421942 1.458592 13 C 5.065700 2.381223 4.152959 2.433504 2.951430 14 C 3.921366 4.092604 6.409381 2.843404 5.066938 15 C 1.766359 4.158834 7.875107 3.047157 4.337305 16 C 5.270364 1.361466 3.602502 3.753753 3.521135 17 C 6.310493 3.628793 3.625523 2.763305 3.691647 18 C 2.552493 6.282989 10.028958 4.436297 5.692390 19 C 6.574143 2.343102 2.354211 4.888738 4.563707 20 C 7.453143 4.123792 2.364176 4.155948 4.696321 21 C 6.043639 3.893271 6.169997 4.229904 1.346974 22 C 1.723820 6.040801 10.206037 5.188230 5.935541 23 C 7.539400 3.601434 1.349327 5.014773 5.039434 24 C 3.997843 7.662821 11.190488 5.228356 6.634782 25 C 7.157124 5.455750 6.714952 4.048445 2.101200 26 C 4.722808 8.749703 12.494589 6.593234 7.747534 27 C 5.000042 8.100046 11.141031 4.954591 6.728115 28 C 6.100674 10.028020 13.603116 7.517005 8.764001 29 C 6.319860 9.464595 12.365699 6.123476 7.873524 30 C 6.794617 10.356803 13.551641 7.321199 8.826810 31 C 8.221954 11.749290 14.814352 8.546852 10.061765 32 H 2.777720 2.336898 6.101512 3.316753 4.136230 33 H 3.335413 3.898492 7.469086 2.615065 2.077556 34 H 3.494957 2.318797 6.359768 3.368894 2.063781 35 H 4.400183 4.956063 6.960851 2.559920 5.236468 36 H 4.789078 3.898788 5.474519 3.134638 5.219754 37 H 3.803979 4.595244 7.095770 3.871168 5.975669 38 H 5.272427 4.631089 6.425664 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344146 3.878648 40 H 6.968905 2.577401 2.617629 5.860279 5.267303 41 H 8.409394 5.207377 2.604860 4.775329 5.486463 42 H 5.952768 3.522301 6.184247 4.903528 2.135459 43 H 2.455541 6.855147 11.166812 6.235956 6.770068 44 H 8.088947 6.459037 7.225398 4.645412 3.142838 45 H 4.451577 8.718369 12.727234 7.085498 7.982645 46 H 4.934781 7.491083 10.226270 4.038613 6.095080 47 H 6.796705 10.879874 14.592096 8.551527 9.658449 48 H 7.142981 9.944815 12.488470 6.279221 8.185963 6 7 8 9 10 6 N 0.000000 7 N 5.101882 0.000000 8 N 6.975903 2.262398 0.000000 9 N 7.636601 10.692221 12.670182 0.000000 10 C 3.250220 3.008282 4.536310 10.424665 0.000000 11 C 2.507061 4.489666 5.987367 10.085374 1.572217 12 C 3.595249 2.448780 3.626198 10.462135 1.555470 13 C 4.699197 3.474891 4.472066 11.876744 1.542523 14 C 3.052669 5.432982 7.086315 10.152016 2.572171 15 C 1.300090 4.923006 6.534172 8.898755 2.579136 16 C 5.544997 4.371500 4.769021 12.974210 2.584727 17 C 5.536631 3.756598 4.790357 12.281391 2.561159 18 C 1.385153 6.022127 7.786968 6.883015 4.476416 19 C 6.880078 5.300931 5.333115 14.277377 3.879279 20 C 6.874156 4.791660 5.348509 13.640549 3.859031 21 C 6.071749 2.209496 1.328148 12.279021 3.633383 22 C 2.321416 6.534192 8.006602 7.792517 4.860431 23 C 7.429898 5.449925 5.580453 14.556491 4.346108 24 C 2.464546 6.722091 8.616139 5.408919 5.583841 25 C 6.411850 1.326968 1.359084 11.713789 4.165301 26 C 3.758835 7.883724 9.661188 4.843265 6.870201 27 C 2.843988 6.541671 8.618369 4.844026 5.651877 28 C 4.896415 8.738495 10.580477 3.518798 7.971452 29 C 4.232251 7.544372 9.633620 3.518949 6.944347 30 C 5.093013 8.592692 10.574069 2.595936 8.010791 31 C 6.490432 9.720815 11.705180 1.164516 9.329737 32 H 3.335644 5.005772 6.149144 10.970595 2.149264 33 H 2.968417 2.749476 4.169363 9.488183 2.168208 34 H 4.087221 3.319520 3.931690 11.155366 2.198928 35 H 2.835087 5.341512 7.232439 9.379336 2.853728 36 H 4.090547 5.570325 7.055240 11.122224 2.787721 37 H 3.281242 6.433162 8.042276 10.192706 3.519002 38 H 3.805833 1.943883 4.081958 9.750448 1.947737 39 H 5.319160 3.592442 5.007118 11.589978 2.726088 40 H 7.606745 6.137192 5.892871 15.111514 4.740107 41 H 7.619245 5.362333 5.928728 14.056472 4.728938 42 H 6.427204 3.239001 2.155334 12.892540 4.038885 43 H 3.364692 7.402529 8.758947 7.761293 5.882737 44 H 7.114073 2.106050 2.154574 11.863645 5.001800 45 H 4.121910 8.284745 9.902332 5.642984 7.158247 46 H 2.464681 5.823962 7.985982 5.660257 4.879798 47 H 5.861764 9.675698 11.437190 3.502294 8.946353 48 H 4.859371 7.690090 9.841781 3.502637 7.271570 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543052 2.545028 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901465 2.499324 0.000000 16 C 3.171409 3.120451 1.398578 3.830301 4.512656 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488145 5.952538 4.305197 2.232462 19 C 4.455690 4.424720 2.458307 4.852929 5.853289 20 C 4.771361 4.823556 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675930 6.176024 5.475387 22 C 3.934193 4.642788 6.244138 4.770301 2.452292 23 C 5.093996 5.107363 2.803640 5.200569 6.560046 24 C 4.962841 5.603380 7.088692 5.365092 3.598228 25 C 5.687611 3.498859 4.298894 6.632547 6.185609 26 C 6.198078 6.732828 8.383656 6.650041 4.749590 27 C 5.245442 5.865440 7.108909 5.409902 4.138223 28 C 7.392307 7.861864 9.489779 7.729413 5.999481 29 C 6.610727 7.130296 8.379844 6.687443 5.526620 30 C 7.577021 8.042884 9.495500 7.752634 6.331795 31 C 8.953958 9.365209 10.796297 9.062242 7.744840 32 H 1.093004 2.828096 2.648008 2.153412 2.110566 33 H 2.802472 1.091787 3.480903 4.169466 2.593207 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218483 3.560802 1.090713 2.764723 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031628 1.093235 2.722731 38 H 3.239569 2.427818 2.752509 3.809888 3.776405 39 H 3.791604 3.890058 2.135245 3.685005 4.987909 40 H 5.161688 5.108047 3.433496 5.622496 6.488384 41 H 5.656748 5.729913 3.432546 5.424408 7.066554 42 H 5.137993 2.884323 3.975811 6.451918 5.663325 43 H 4.967850 5.528448 7.248788 5.805894 3.511715 44 H 6.536347 4.482859 5.100820 7.351647 7.021398 45 H 6.385710 6.901372 8.648655 6.959659 4.881139 46 H 4.594427 5.280547 6.270748 4.645620 3.732075 47 H 8.330914 8.756755 10.470226 8.705889 6.895193 48 H 7.071353 7.565061 8.629152 7.012044 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871166 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833176 4.349134 6.862219 4.599580 5.043262 22 C 6.704688 7.352602 1.374930 8.057037 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852177 1.474276 9.311257 9.223085 25 C 4.978977 4.408323 7.282295 5.663758 5.153865 26 C 9.169271 9.210808 2.517325 10.538450 10.578890 27 C 8.163120 7.639649 2.491490 9.469033 9.013878 28 C 10.367614 10.208165 3.789811 11.729838 11.589801 29 C 9.485679 8.809738 3.773640 10.775162 10.174508 30 C 10.517381 10.035926 4.287102 11.845266 11.413820 31 C 11.864770 11.255451 5.718507 13.178617 12.624208 32 H 2.750894 3.876254 4.322157 3.984877 4.845090 33 H 4.150762 4.513165 3.659596 5.485800 5.770649 34 H 2.899227 4.129368 4.836609 4.174888 5.123203 35 H 4.565012 3.869973 4.131133 5.585960 5.018163 36 H 3.362846 3.040206 5.372689 4.148721 3.879367 37 H 4.544097 4.663768 4.312590 5.509216 5.608111 38 H 4.045938 2.920625 4.973367 5.105834 4.245606 39 H 3.357272 1.083061 6.672909 3.874106 2.149085 40 H 2.155442 3.874022 8.688252 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758633 4.831676 7.139720 4.450820 5.403222 43 H 7.626682 8.394309 2.219661 8.967363 9.645774 44 H 5.869241 4.967884 7.983634 6.454354 5.624056 45 H 9.290045 9.599449 2.749768 10.661451 10.941697 46 H 7.407749 6.687150 2.681326 8.668654 8.049182 47 H 11.295231 11.234984 4.663498 12.666214 12.615499 48 H 9.825484 8.892489 4.640289 11.060892 10.224647 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130310 8.900367 0.000000 24 C 7.839763 2.544290 9.852858 0.000000 25 C 2.099300 7.726480 5.714974 7.955405 0.000000 26 C 8.875181 3.033593 11.155465 1.407359 9.061684 27 C 8.005764 3.787587 9.819189 1.406742 7.766130 28 C 9.906613 4.420053 12.263451 2.432184 9.877009 29 C 9.132864 4.971544 11.056251 2.432801 8.698235 30 C 10.030210 5.233262 12.225952 2.812984 9.717301 31 C 11.251798 6.640946 13.499044 4.244404 10.786708 32 H 4.990050 4.226807 4.861765 5.705606 6.084203 33 H 3.204178 3.880210 6.150009 4.680585 3.884507 34 H 2.654903 4.680616 5.113579 6.093701 4.152867 35 H 6.456107 4.891783 5.747511 4.941340 6.583142 36 H 6.208143 5.794541 4.340703 6.430784 6.653402 37 H 7.054752 4.629004 5.956885 5.383527 7.647209 38 H 3.701922 5.725667 5.151951 5.657169 3.169139 39 H 4.719679 7.344117 3.376254 7.485191 4.333124 40 H 5.114507 8.551389 2.165327 10.020867 6.413967 41 H 5.820789 9.491720 2.147167 9.899295 5.615322 42 H 1.080709 7.015492 5.214593 8.233774 3.158159 43 H 7.691474 1.079838 9.873625 2.951798 8.542235 44 H 3.144191 8.541934 6.317289 8.514289 1.081201 45 H 9.025818 2.735238 11.396482 2.167969 9.439369 46 H 7.414970 4.055583 8.920464 2.150531 7.071641 47 H 10.751746 5.077398 13.250589 3.414141 10.781612 48 H 9.458808 5.912897 11.210296 3.415039 8.798307 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753148 5.001374 6.857101 6.237596 7.073162 34 H 7.117993 6.557233 8.337212 7.862508 8.673855 35 H 6.287012 4.730651 7.231972 5.922387 7.082212 36 H 7.731973 6.402566 8.796784 7.649080 8.767493 37 H 6.554503 5.575746 7.657492 6.834756 7.786501 38 H 6.978259 5.316518 7.832700 6.389655 7.582391 39 H 8.873340 7.093617 9.763110 8.171229 9.456947 40 H 11.189109 10.287419 12.429441 11.621093 12.635040 41 H 11.280725 9.560069 12.219481 10.643711 11.936068 42 H 9.201883 8.559997 10.313877 9.743638 10.567765 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617352 8.175423 10.319327 8.984284 10.033929 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391506 3.253423 0.000000 34 H 10.035049 2.624603 1.777895 0.000000 35 H 8.327130 3.063753 4.293682 4.776393 0.000000 36 H 10.051186 2.499672 4.737257 4.548961 1.775327 37 H 9.100362 2.477619 4.869490 4.902228 1.773601 38 H 8.749116 4.050800 2.623460 3.475720 3.515342 39 H 10.607609 4.338709 4.556629 4.591120 3.577914 40 H 13.995230 4.506990 6.160086 4.655281 6.451553 41 H 13.084072 5.825240 6.625251 6.122083 5.582201 42 H 11.835776 4.954635 3.585173 2.555093 6.888364 43 H 6.648647 5.159467 4.729091 5.471393 5.943889 44 H 11.004852 7.017023 4.781385 5.205468 7.182834 45 H 4.589039 6.864613 5.936738 7.126581 6.755730 46 H 4.603403 5.596523 4.538579 6.066306 3.864361 47 H 2.682276 8.978472 7.732625 9.167364 8.253999 48 H 2.681948 8.070714 6.738305 8.390507 6.131558 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843077 0.000000 39 H 3.206396 4.744476 2.431739 0.000000 40 H 4.945107 6.147861 6.083876 4.957019 0.000000 41 H 4.553718 6.319082 4.792309 2.498936 4.304749 42 H 6.468387 7.230284 4.530650 5.379825 4.749970 43 H 6.824720 5.582050 6.726633 8.407057 9.393804 44 H 7.344633 8.397323 3.695711 4.728299 7.239851 45 H 8.044828 6.774731 7.494890 9.373498 11.223218 46 H 5.568652 4.953009 4.426593 6.084775 9.539664 47 H 9.784081 8.576080 8.855124 10.816779 13.327643 48 H 7.891418 7.240280 6.482598 8.148005 11.964927 41 42 43 44 45 41 H 0.000000 42 H 6.270199 0.000000 43 H 10.538549 7.691854 0.000000 44 H 5.900397 4.174195 9.359148 0.000000 45 H 11.714874 9.230542 2.256948 10.077077 0.000000 46 H 8.548116 8.031537 4.806126 7.457723 4.302994 47 H 13.267253 11.111901 4.707955 11.229749 2.452758 48 H 10.590167 10.157911 6.355353 8.966765 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690230 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366700292 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 12. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2274 2154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 476. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3401 3186. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000659 -0.000003392 -0.000002436 2 9 0.000000339 -0.000002948 -0.000000800 3 9 -0.000000132 0.000000860 -0.000000234 4 8 -0.000000261 0.000001500 0.000000710 5 7 -0.000000249 -0.000001270 0.000003339 6 7 0.000000107 -0.000000096 -0.000001494 7 7 -0.000000675 0.000000270 0.000004434 8 7 -0.000000520 -0.000001452 0.000005930 9 7 -0.000000446 0.000003527 0.000000027 10 6 -0.000000018 -0.000000063 0.000000187 11 6 0.000000234 -0.000000472 -0.000001815 12 6 0.000000080 -0.000001491 0.000001452 13 6 -0.000000093 0.000000126 -0.000000141 14 6 0.000000260 0.000001144 -0.000003215 15 6 0.000000343 -0.000001171 -0.000001949 16 6 0.000000236 -0.000001211 -0.000000484 17 6 -0.000000213 0.000001861 0.000000473 18 6 0.000000380 -0.000001031 -0.000001680 19 6 0.000000193 -0.000001072 -0.000000475 20 6 -0.000000278 0.000002119 0.000000283 21 6 -0.000000002 -0.000002626 0.000004284 22 6 0.000000561 -0.000002894 -0.000002122 23 6 -0.000000037 0.000000626 -0.000000153 24 6 0.000000161 -0.000000110 -0.000001329 25 6 -0.000000483 0.000000121 0.000005473 26 6 0.000000303 -0.000000966 -0.000001528 27 6 -0.000000124 0.000001743 -0.000000757 28 6 0.000000104 -0.000000054 -0.000001212 29 6 -0.000000227 0.000002665 -0.000000354 30 6 -0.000000144 0.000001810 -0.000000668 31 6 -0.000000358 0.000002740 -0.000000236 32 1 0.000000531 -0.000001651 -0.000002337 33 1 0.000000040 -0.000001708 0.000001601 34 1 0.000000279 -0.000002913 0.000000968 35 1 0.000000016 0.000002274 -0.000002765 36 1 0.000000185 0.000001559 -0.000003252 37 1 0.000000417 0.000000735 -0.000004569 38 1 -0.000000451 0.000001644 0.000001939 39 1 -0.000000427 0.000003023 0.000000721 40 1 0.000000361 -0.000002213 -0.000000877 41 1 -0.000000500 0.000003424 0.000000589 42 1 0.000000005 -0.000003656 0.000003897 43 1 0.000000746 -0.000003871 -0.000002349 44 1 -0.000000901 0.000001156 0.000006763 45 1 0.000000512 -0.000002380 -0.000001939 46 1 -0.000000241 0.000002416 -0.000000598 47 1 0.000000240 -0.000000730 -0.000001332 48 1 -0.000000511 0.000004098 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006763 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000048 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 44 DE= 5.46D-12 DEPred=-7.45D-12 R=-7.33D-01 Trust test=-7.33D-01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00040 0.00237 0.00283 0.00314 0.00541 Eigenvalues --- 0.00722 0.00965 0.01414 0.01424 0.01475 Eigenvalues --- 0.01741 0.01755 0.01916 0.02003 0.02020 Eigenvalues --- 0.02081 0.02088 0.02108 0.02121 0.02130 Eigenvalues --- 0.02135 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02254 0.02404 Eigenvalues --- 0.02444 0.02618 0.02916 0.03763 0.04349 Eigenvalues --- 0.04799 0.04911 0.05288 0.05504 0.05590 Eigenvalues --- 0.05621 0.05819 0.05923 0.06393 0.07167 Eigenvalues --- 0.07921 0.08259 0.08364 0.09414 0.12731 Eigenvalues --- 0.14244 0.15057 0.15716 0.15958 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16026 Eigenvalues --- 0.16027 0.16059 0.16158 0.16302 0.17136 Eigenvalues --- 0.17871 0.18868 0.19442 0.20168 0.21976 Eigenvalues --- 0.22429 0.22750 0.22998 0.23907 0.23994 Eigenvalues --- 0.24141 0.24370 0.24850 0.24990 0.25039 Eigenvalues --- 0.25129 0.25558 0.25782 0.26057 0.26309 Eigenvalues --- 0.26709 0.27956 0.28552 0.28882 0.30411 Eigenvalues --- 0.31063 0.31756 0.33215 0.34279 0.34436 Eigenvalues --- 0.34543 0.34659 0.34698 0.34846 0.35121 Eigenvalues --- 0.35318 0.35436 0.35469 0.35536 0.35584 Eigenvalues --- 0.35641 0.35661 0.35741 0.35930 0.36112 Eigenvalues --- 0.36297 0.40660 0.41125 0.41301 0.41491 Eigenvalues --- 0.42016 0.42525 0.43993 0.44334 0.45196 Eigenvalues --- 0.45748 0.46174 0.46335 0.46830 0.47102 Eigenvalues --- 0.47168 0.48149 0.48863 0.49733 0.50655 Eigenvalues --- 0.51184 0.53108 0.53768 0.54837 0.59438 Eigenvalues --- 0.62788 0.63589 1.25430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-2.96615953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.48794 0.51206 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59824 0.00000 -0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 -0.00000 0.00000 -0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 -0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 -0.00000 0.00000 1.87548 A3 2.10133 0.00000 -0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 -0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 -0.00000 0.00000 1.79311 A9 1.87060 -0.00000 -0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 0.00000 1.90409 A11 1.93043 -0.00000 -0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 -0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 -0.00000 0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 -0.00000 0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 -0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 -0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 0.00000 -0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 -0.00000 -0.00000 0.00000 -0.00000 2.11001 A29 2.02766 -0.00000 -0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 0.00000 -0.00000 0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 0.00000 0.00000 -0.00000 0.00000 1.91783 A33 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 -0.00000 0.00000 0.00000 1.88943 A36 1.97868 0.00000 -0.00000 0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 -0.00000 -0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 -0.00000 -0.00000 0.00000 0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 -0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 0.00000 -0.00000 0.00000 2.09011 A45 1.99850 -0.00000 -0.00000 0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 -0.00000 0.00000 -0.00000 2.07744 A47 2.20724 0.00000 0.00000 -0.00000 0.00000 2.20724 A48 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 0.00000 -0.00000 0.00000 -0.00000 2.11148 A50 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 0.00000 -0.00000 0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 0.00000 0.00000 0.00000 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3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-4.035290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778965 2.571632 2 9 0 -3.577954 -1.141536 1.742135 3 9 0 -7.049223 -1.128225 -1.422034 4 8 0 -0.882560 0.275586 -1.278994 5 7 0 -2.123225 2.064601 0.713496 6 7 0 1.551768 -1.020310 0.239906 7 7 0 -1.800098 2.771369 -0.406073 8 7 0 -3.448396 3.818611 0.736223 9 7 0 8.669031 0.995241 -1.657407 10 6 0 -1.573941 -0.217078 -0.145677 11 6 0 -0.893069 -1.575054 0.259511 12 6 0 -1.444155 0.809580 1.015622 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545986 -0.933344 15 6 0 0.480079 -1.401029 0.869803 16 6 0 -3.987632 -0.912018 0.464217 17 6 0 -3.547642 -0.258108 -1.777351 18 6 0 2.666312 -0.991906 1.061876 19 6 0 -5.327000 -1.141929 0.182980 20 6 0 -4.884460 -0.474663 -2.111952 21 6 0 -3.106106 2.705553 1.374906 22 6 0 2.426611 -1.372705 2.361094 23 6 0 -5.751806 -0.913173 -1.120127 24 6 0 3.961478 -0.571615 0.496731 25 6 0 -2.626070 3.808182 -0.345803 26 6 0 5.140293 -0.573734 1.265527 27 6 0 4.034170 -0.154715 -0.844848 28 6 0 6.350454 -0.172439 0.718022 29 6 0 5.239573 0.248553 -1.403879 30 6 0 6.409263 0.243004 -0.624705 31 6 0 7.655319 0.657666 -1.194235 32 1 0 -1.532359 -2.017114 1.027983 33 1 0 -0.385850 1.023950 1.176978 34 1 0 -1.875804 0.421025 1.936866 35 1 0 -0.169074 -2.144318 -1.712794 36 1 0 -1.810879 -2.717464 -1.355355 37 1 0 -0.414379 -3.507622 -0.605144 38 1 0 -1.073538 1.232827 -1.346117 39 1 0 -2.850972 0.076232 -2.536224 40 1 0 -6.007232 -1.485308 0.952566 41 1 0 -5.250233 -0.309635 -3.118749 42 1 0 -3.528022 2.336155 2.298737 43 1 0 3.116162 -1.435537 3.189721 44 1 0 -2.627395 4.577371 -1.105632 45 1 0 5.118945 -0.893860 2.301313 46 1 0 3.130193 -0.150688 -1.441457 47 1 0 7.251161 -0.179610 1.321759 48 1 0 5.281565 0.568396 -2.439292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466812 0.000000 3 F 8.799382 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154160 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760749 3.148390 4.821466 7 N 6.012494 4.804830 6.617577 2.798714 1.362852 8 N 7.242318 5.062776 6.488082 4.816393 2.198443 9 N 9.384058 12.888418 15.862787 9.586135 11.101238 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741719 2.981237 6.412023 2.421942 1.458592 13 C 5.065703 2.381224 4.152959 2.433503 2.951432 14 C 3.921364 4.092605 6.409382 2.843403 5.066939 15 C 1.766359 4.158838 7.875108 3.047155 4.337304 16 C 5.270369 1.361466 3.602502 3.753753 3.521138 17 C 6.310495 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282992 10.028958 4.436294 5.692386 19 C 6.574148 2.343102 2.354211 4.888738 4.563710 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043645 3.893275 6.170000 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188229 5.935541 23 C 7.539405 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662824 11.190487 5.228351 6.634773 25 C 7.157128 5.455756 6.714958 4.048445 2.101200 26 C 4.722808 8.749708 12.494588 6.593231 7.747531 27 C 5.000042 8.100045 11.141026 4.954581 6.728098 28 C 6.100675 10.028023 13.603114 7.517001 8.763995 29 C 6.319860 9.464593 12.365692 6.123466 7.873505 30 C 6.794617 10.356804 13.551636 7.321191 8.826797 31 C 8.221954 11.749290 14.814346 8.546845 10.061750 32 H 2.777720 2.336901 6.101515 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615066 2.077556 34 H 3.494964 2.318800 6.359768 3.368894 2.063781 35 H 4.400181 4.956064 6.960851 2.559918 5.236467 36 H 4.789076 3.898788 5.474520 3.134638 5.219755 37 H 3.803975 4.595246 7.095772 3.871166 5.975670 38 H 5.272429 4.631090 6.425663 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344144 3.878647 40 H 6.968911 2.577400 2.617629 5.860279 5.267307 41 H 8.409397 5.207377 2.604860 4.775327 5.486464 42 H 5.952776 3.522305 6.184248 4.903527 2.135459 43 H 2.455541 6.855154 11.166816 6.235955 6.770068 44 H 8.088950 6.459043 7.225406 4.645413 3.142838 45 H 4.451578 8.718376 12.727236 7.085497 7.982648 46 H 4.934780 7.491079 10.226263 4.038601 6.095057 47 H 6.796706 10.879878 14.592096 8.551523 9.658446 48 H 7.142981 9.944812 12.488461 6.279209 8.185940 6 7 8 9 10 6 N 0.000000 7 N 5.101874 0.000000 8 N 6.975896 2.262398 0.000000 9 N 7.636601 10.692199 12.670159 0.000000 10 C 3.250217 3.008283 4.536311 10.424659 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595245 2.448781 3.626198 10.462126 1.555470 13 C 4.699195 3.474894 4.472069 11.876738 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923004 6.534172 8.898754 2.579136 16 C 5.544997 4.371504 4.769026 12.974207 2.584728 17 C 5.536629 3.756601 4.790359 12.281383 2.561159 18 C 1.385153 6.022120 7.786962 6.883015 4.476415 19 C 6.880078 5.300936 5.333121 14.277373 3.879280 20 C 6.874154 4.791664 5.348512 13.640540 3.859031 21 C 6.071744 2.209496 1.328148 12.279004 3.633383 22 C 2.321416 6.534189 8.006602 7.792518 4.860431 23 C 7.429897 5.449929 5.580458 14.556485 4.346108 24 C 2.464546 6.722079 8.616128 5.408919 5.583838 25 C 6.411842 1.326968 1.359084 11.713763 4.165302 26 C 3.758835 7.883716 9.661182 4.843265 6.870200 27 C 2.843988 6.541649 8.618347 4.844026 5.651870 28 C 4.896414 8.738483 10.580467 3.518798 7.971450 29 C 4.232251 7.544347 9.633595 3.518949 6.944340 30 C 5.093013 8.592673 10.574050 2.595936 8.010786 31 C 6.490432 9.720794 11.705158 1.164516 9.329732 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968412 2.749476 4.169363 9.488173 2.168209 34 H 4.087220 3.319520 3.931690 11.155360 2.198928 35 H 2.835088 5.341511 7.232438 9.379338 2.853728 36 H 4.090548 5.570327 7.055242 11.122227 2.787722 37 H 3.281244 6.433162 8.042277 10.192712 3.519002 38 H 3.805828 1.943884 4.081957 9.750435 1.947738 39 H 5.319156 3.592443 5.007117 11.589968 2.726087 40 H 7.606746 6.137197 5.892878 15.111511 4.740107 41 H 7.619242 5.362335 5.928730 14.056462 4.728937 42 H 6.427201 3.239001 2.155334 12.892526 4.038885 43 H 3.364692 7.402527 8.758947 7.761294 5.882737 44 H 7.114064 2.106050 2.154574 11.863614 5.001802 45 H 4.121910 8.284744 9.902334 5.642984 7.158248 46 H 2.464681 5.823934 7.985954 5.660257 4.879788 47 H 5.861764 9.675690 11.437183 3.502294 8.946352 48 H 4.859371 7.690060 9.841749 3.502637 7.271562 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830302 4.512658 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852930 5.853292 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675931 6.176024 5.475387 22 C 3.934193 4.642789 6.244139 4.770300 2.452292 23 C 5.093998 5.107363 2.803640 5.200570 6.560048 24 C 4.962841 5.603375 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298898 6.632548 6.185607 26 C 6.198078 6.732828 8.383655 6.650040 4.749590 27 C 5.245442 5.865429 7.108903 5.409906 4.138223 28 C 7.392307 7.861861 9.489777 7.729413 5.999481 29 C 6.610727 7.130284 8.379837 6.687447 5.526620 30 C 7.577020 8.042876 9.495495 7.752637 6.331795 31 C 8.953958 9.365200 10.796292 9.062244 7.744840 32 H 1.093004 2.828096 2.648010 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169465 2.593205 34 H 2.786328 1.089031 2.834829 4.261543 3.163651 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752509 3.809887 3.776403 39 H 3.791604 3.890056 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622497 6.488387 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975811 6.451919 5.663326 43 H 4.967850 5.528449 7.248789 5.805893 3.511715 44 H 6.536348 4.482859 5.100825 7.351648 7.021396 45 H 6.385710 6.901376 8.648657 6.959656 4.881139 46 H 4.594426 5.280532 6.270740 4.645627 3.732074 47 H 8.330914 8.756754 10.470225 8.705888 6.895193 48 H 7.071353 7.565045 8.629143 7.012050 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349134 6.862215 4.599584 5.043263 22 C 6.704692 7.352601 1.374930 8.057041 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852172 1.474276 9.311257 9.223082 25 C 4.978983 4.408326 7.282287 5.663764 5.153869 26 C 9.169272 9.210806 2.517325 10.538452 10.578887 27 C 8.163116 7.639641 2.491490 9.469029 9.013871 28 C 10.367614 10.208160 3.789811 11.729838 11.589797 29 C 9.485675 8.809729 3.773640 10.775157 10.174500 30 C 10.517379 10.035919 4.287102 11.845263 11.413813 31 C 11.864767 11.255443 5.718507 13.178614 12.624200 32 H 2.750897 3.876256 4.322157 3.984881 4.845093 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129367 4.836610 4.174889 5.123202 35 H 4.565012 3.869972 4.131133 5.585960 5.018162 36 H 3.362846 3.040207 5.372690 4.148721 3.879368 37 H 4.544098 4.663769 4.312591 5.509218 5.608113 38 H 4.045938 2.920624 4.973363 5.105834 4.245604 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758635 4.831675 7.139719 4.450822 5.403222 43 H 7.626686 8.394309 2.219661 8.967367 9.645775 44 H 5.869247 4.967889 7.983625 6.454361 5.624062 45 H 9.290049 9.599448 2.749768 10.661455 10.941697 46 H 7.407743 6.687141 2.681326 8.668648 8.049173 47 H 11.295233 11.234981 4.663498 12.666215 12.615496 48 H 9.825478 8.892479 4.640288 11.060885 10.224636 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130312 8.900370 0.000000 24 C 7.839755 2.544290 9.852856 0.000000 25 C 2.099300 7.726478 5.714980 7.955392 0.000000 26 C 8.875178 3.033594 11.155465 1.407359 9.061676 27 C 8.005747 3.787587 9.819184 1.406742 7.766106 28 C 9.906607 4.420053 12.263449 2.432184 9.876996 29 C 9.132844 4.971544 11.056244 2.432801 8.698208 30 C 10.030196 5.233262 12.225948 2.812984 9.717280 31 C 11.251781 6.640946 13.499038 4.244404 10.786684 32 H 4.990052 4.226806 4.861769 5.705606 6.084206 33 H 3.204178 3.880209 6.150010 4.680579 3.884507 34 H 2.654903 4.680620 5.113579 6.093700 4.152868 35 H 6.456106 4.891782 5.747511 4.941341 6.583141 36 H 6.208144 5.794540 4.340703 6.430785 6.653404 37 H 7.054753 4.629003 5.956887 5.383530 7.647210 38 H 3.701921 5.725666 5.151950 5.657161 3.169138 39 H 4.719678 7.344115 3.376254 7.485185 4.333125 40 H 5.114511 8.551394 2.165327 10.020868 6.413974 41 H 5.820789 9.491719 2.147166 9.899290 5.615326 42 H 1.080709 7.015495 5.214594 8.233769 3.158159 43 H 7.691476 1.079838 9.873628 2.951798 8.542233 44 H 3.144191 8.541930 6.317296 8.514274 1.081201 45 H 9.025822 2.735239 11.396485 2.167969 9.439368 46 H 7.414947 4.055582 8.920457 2.150531 7.071611 47 H 10.751743 5.077399 13.250588 3.414141 10.781602 48 H 9.458783 5.912897 11.210287 3.415039 8.798273 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753146 5.001361 6.857097 6.237583 7.073154 34 H 7.117995 6.557225 8.337212 7.862500 8.673850 35 H 6.287011 4.730656 7.231972 5.922391 7.082214 36 H 7.731972 6.402569 8.796784 7.649084 8.767494 37 H 6.554502 5.575754 7.657492 6.834764 7.786506 38 H 6.978255 5.316504 7.832694 6.389640 7.582380 39 H 8.873336 7.093607 9.763104 8.171219 9.456938 40 H 11.189112 10.287416 12.429443 11.621090 12.635039 41 H 11.280721 9.560061 12.219476 10.643702 11.936060 42 H 9.201883 8.559983 10.313874 9.743621 10.567754 43 H 2.922726 4.331396 4.262084 5.333497 5.311484 44 H 9.617342 8.175396 10.319312 8.984253 10.033903 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391497 3.253421 0.000000 34 H 10.035043 2.624604 1.777895 0.000000 35 H 8.327133 3.063753 4.293681 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548961 1.775327 37 H 9.100367 2.477619 4.869489 4.902229 1.773601 38 H 8.749104 4.050800 2.623462 3.475720 3.515340 39 H 10.607599 4.338710 4.556629 4.591119 3.577913 40 H 13.995228 4.506994 6.160087 4.655282 6.451553 41 H 13.084063 5.825243 6.625251 6.122082 5.582200 42 H 11.835763 4.954638 3.585173 2.555093 6.888364 43 H 6.648647 5.159467 4.729091 5.471398 5.943887 44 H 11.004824 7.017025 4.781384 5.205468 7.182833 45 H 4.589039 6.864614 5.936741 7.126588 6.755726 46 H 4.603403 5.596523 4.538561 6.066295 3.864368 47 H 2.682276 8.978472 7.732623 9.167367 8.253998 48 H 2.681948 8.070714 6.738289 8.390495 6.131564 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744477 2.431736 0.000000 40 H 4.945107 6.147863 6.083876 4.957019 0.000000 41 H 4.553720 6.319084 4.792307 2.498937 4.304749 42 H 6.468388 7.230286 4.530649 5.379823 4.749973 43 H 6.824719 5.582048 6.726632 8.407055 9.393810 44 H 7.344636 8.397323 3.695711 4.728301 7.239859 45 H 8.044825 6.774727 7.494890 9.373495 11.223224 46 H 5.568658 4.953021 4.426574 6.084764 9.539659 47 H 9.784080 8.576079 8.855120 10.816773 13.327646 48 H 7.891424 7.240291 6.482579 8.147993 11.964922 41 42 43 44 45 41 H 0.000000 42 H 6.270198 0.000000 43 H 10.538550 7.691859 0.000000 44 H 5.900403 4.174195 9.359144 0.000000 45 H 11.714873 9.230549 2.256950 10.077074 0.000000 46 H 8.548107 8.031517 4.806125 7.457691 4.302994 47 H 13.267249 11.111901 4.707956 11.229736 2.452758 48 H 10.590155 10.157889 6.355353 8.966726 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690226 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367273180 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 376. Iteration 1 A*A^-1 deviation from orthogonality is 3.19D-15 for 3377 2961. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2257. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 593. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000681 -0.000003374 -0.000002486 2 9 0.000000448 -0.000002919 -0.000000832 3 9 -0.000000184 0.000000832 -0.000000246 4 8 -0.000000311 0.000001696 0.000000701 5 7 -0.000000175 -0.000000980 0.000002931 6 7 0.000000032 -0.000000156 -0.000001535 7 7 -0.000000747 -0.000000057 0.000004794 8 7 -0.000000860 -0.000001111 0.000005994 9 7 -0.000000349 0.000003550 -0.000000009 10 6 -0.000000124 -0.000000044 0.000000180 11 6 0.000000273 -0.000000466 -0.000001796 12 6 -0.000000109 -0.000001371 0.000001459 13 6 -0.000000130 0.000000131 -0.000000070 14 6 0.000000211 0.000001117 -0.000003192 15 6 0.000000325 -0.000001137 -0.000001892 16 6 0.000000383 -0.000001162 -0.000000635 17 6 -0.000000121 0.000001844 0.000000626 18 6 0.000000378 -0.000001044 -0.000001630 19 6 0.000000213 -0.000001096 -0.000000427 20 6 -0.000000243 0.000002143 0.000000236 21 6 0.000000330 -0.000003056 0.000004353 22 6 0.000000575 -0.000002886 -0.000002079 23 6 -0.000000057 0.000000642 -0.000000145 24 6 0.000000153 -0.000000090 -0.000001341 25 6 -0.000000273 -0.000000069 0.000005361 26 6 0.000000386 -0.000000945 -0.000001489 27 6 -0.000000084 0.000001757 -0.000000828 28 6 0.000000159 0.000000030 -0.000001377 29 6 -0.000000095 0.000002656 -0.000000299 30 6 -0.000000056 0.000001821 -0.000000672 31 6 -0.000000691 0.000002627 -0.000000093 32 1 0.000000504 -0.000001645 -0.000002380 33 1 -0.000000020 -0.000001716 0.000001580 34 1 0.000000308 -0.000002921 0.000000964 35 1 0.000000019 0.000002273 -0.000002760 36 1 0.000000191 0.000001550 -0.000003258 37 1 0.000000414 0.000000735 -0.000004575 38 1 -0.000000372 0.000001583 0.000001933 39 1 -0.000000491 0.000002992 0.000000713 40 1 0.000000351 -0.000002222 -0.000000878 41 1 -0.000000511 0.000003429 0.000000568 42 1 -0.000000040 -0.000003611 0.000003926 43 1 0.000000760 -0.000003878 -0.000002331 44 1 -0.000000943 0.000001186 0.000006757 45 1 0.000000487 -0.000002370 -0.000001920 46 1 -0.000000257 0.000002395 -0.000000609 47 1 0.000000191 -0.000000724 -0.000001326 48 1 -0.000000530 0.000004060 0.000000036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000552 RMS 0.000000076 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= -3.18D-12 DEPred=-4.04D-12 R= 7.89D-01 Trust test= 7.89D-01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00027 0.00236 0.00295 0.00327 0.00535 Eigenvalues --- 0.00715 0.00962 0.01421 0.01428 0.01471 Eigenvalues --- 0.01738 0.01749 0.01919 0.02004 0.02020 Eigenvalues --- 0.02081 0.02088 0.02108 0.02121 0.02130 Eigenvalues --- 0.02135 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02255 0.02405 Eigenvalues --- 0.02444 0.02621 0.02905 0.03778 0.04553 Eigenvalues --- 0.04807 0.04959 0.05312 0.05506 0.05619 Eigenvalues --- 0.05639 0.05861 0.05905 0.06427 0.07214 Eigenvalues --- 0.07919 0.08294 0.08375 0.09416 0.12743 Eigenvalues --- 0.14383 0.15107 0.15840 0.15968 0.16000 Eigenvalues --- 0.16002 0.16003 0.16005 0.16015 0.16024 Eigenvalues --- 0.16033 0.16074 0.16164 0.16320 0.17246 Eigenvalues --- 0.17891 0.18875 0.19648 0.20266 0.21987 Eigenvalues --- 0.22432 0.22760 0.23077 0.23922 0.23993 Eigenvalues --- 0.24154 0.24373 0.24844 0.24994 0.25037 Eigenvalues --- 0.25159 0.25562 0.25792 0.26072 0.26345 Eigenvalues --- 0.26879 0.28034 0.28570 0.28973 0.30535 Eigenvalues --- 0.31067 0.31823 0.33129 0.34297 0.34437 Eigenvalues --- 0.34544 0.34646 0.34699 0.34857 0.35131 Eigenvalues --- 0.35357 0.35438 0.35475 0.35537 0.35592 Eigenvalues --- 0.35641 0.35660 0.35788 0.35934 0.36127 Eigenvalues --- 0.36270 0.40649 0.41084 0.41402 0.41765 Eigenvalues --- 0.42023 0.42548 0.43993 0.44058 0.45161 Eigenvalues --- 0.45775 0.46199 0.46375 0.46831 0.47096 Eigenvalues --- 0.47186 0.48352 0.48940 0.49883 0.50558 Eigenvalues --- 0.51191 0.53011 0.53819 0.54847 0.59491 Eigenvalues --- 0.62619 0.63794 1.25541 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-4.12352734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.41611 0.58389 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.208829D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778960 2.571633 2 9 0 -3.577956 -1.141539 1.742133 3 9 0 -7.049221 -1.128227 -1.422040 4 8 0 -0.882560 0.275588 -1.278991 5 7 0 -2.123227 2.064601 0.713500 6 7 0 1.551768 -1.020309 0.239906 7 7 0 -1.800100 2.771370 -0.406068 8 7 0 -3.448400 3.818610 0.736227 9 7 0 8.669033 0.995232 -1.657411 10 6 0 -1.573942 -0.217077 -0.145676 11 6 0 -0.893069 -1.575053 0.259512 12 6 0 -1.444157 0.809580 1.015624 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817744 -2.545983 -0.933344 15 6 0 0.480079 -1.401026 0.869804 16 6 0 -3.987633 -0.912020 0.464215 17 6 0 -3.547641 -0.258106 -1.777351 18 6 0 2.666312 -0.991904 1.061876 19 6 0 -5.327000 -1.141932 0.182977 20 6 0 -4.884458 -0.474662 -2.111954 21 6 0 -3.106109 2.705552 1.374910 22 6 0 2.426611 -1.372700 2.361095 23 6 0 -5.751805 -0.913174 -1.120131 24 6 0 3.961478 -0.571614 0.496730 25 6 0 -2.626073 3.808182 -0.345798 26 6 0 5.140293 -0.573729 1.265528 27 6 0 4.034172 -0.154722 -0.844851 28 6 0 6.350454 -0.172436 0.718022 29 6 0 5.239575 0.248544 -1.403882 30 6 0 6.409265 0.243000 -0.624708 31 6 0 7.655321 0.657660 -1.194238 32 1 0 -1.532358 -2.017114 1.027983 33 1 0 -0.385852 1.023950 1.176982 34 1 0 -1.875806 0.421024 1.936869 35 1 0 -0.169073 -2.144314 -1.712794 36 1 0 -1.810878 -2.717463 -1.355355 37 1 0 -0.414377 -3.507619 -0.605146 38 1 0 -1.073539 1.232829 -1.346114 39 1 0 -2.850970 0.076236 -2.536223 40 1 0 -6.007233 -1.485313 0.952561 41 1 0 -5.250231 -0.309632 -3.118752 42 1 0 -3.528025 2.336153 2.298740 43 1 0 3.116162 -1.435532 3.189721 44 1 0 -2.627398 4.577372 -1.105627 45 1 0 5.118944 -0.893849 2.301315 46 1 0 3.130196 -0.150698 -1.441461 47 1 0 7.251161 -0.179603 1.321760 48 1 0 5.281569 0.568382 -2.439298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466814 0.000000 3 F 8.799383 4.697004 0.000000 4 O 4.664945 4.289592 6.326047 0.000000 5 N 5.154157 3.667922 6.246606 2.951244 0.000000 6 N 2.575284 5.346536 8.760749 3.148389 4.821467 7 N 6.012491 4.804831 6.617577 2.798714 1.362852 8 N 7.242315 5.062777 6.488083 4.816393 2.198443 9 N 9.384058 12.888422 15.862786 9.586137 11.101245 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406652 3.868652 12 C 3.741716 2.981238 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433503 2.951432 14 C 3.921365 4.092605 6.409381 2.843403 5.066938 15 C 1.766359 4.158839 7.875109 3.047154 4.337304 16 C 5.270370 1.361466 3.602502 3.753753 3.521139 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282995 10.028958 4.436292 5.692387 19 C 6.574149 2.343101 2.354212 4.888738 4.563712 20 C 7.453145 4.123792 2.364176 4.155946 4.696322 21 C 6.043642 3.893277 6.170002 4.229903 1.346974 22 C 1.723820 6.040809 10.206041 5.188227 5.935540 23 C 7.539405 3.601434 1.349327 5.014772 5.039437 24 C 3.997843 7.662826 11.190487 5.228350 6.634776 25 C 7.157124 5.455757 6.714959 4.048445 2.101200 26 C 4.722808 8.749710 12.494588 6.593230 7.747531 27 C 5.000042 8.100048 11.141026 4.954584 6.728106 28 C 6.100675 10.028026 13.603114 7.517000 8.763996 29 C 6.319860 9.464597 12.365692 6.123469 7.873514 30 C 6.794617 10.356807 13.551636 7.321192 8.826802 31 C 8.221954 11.749293 14.814346 8.546846 10.061756 32 H 2.777720 2.336902 6.101517 3.316753 4.136232 33 H 3.335411 3.898495 7.469087 2.615066 2.077556 34 H 3.494962 2.318802 6.359770 3.368894 2.063781 35 H 4.400182 4.956063 6.960848 2.559917 5.236466 36 H 4.789077 3.898786 5.474519 3.134639 5.219756 37 H 3.803977 4.595246 7.095772 3.871166 5.975670 38 H 5.272426 4.631091 6.425662 0.978411 2.456765 39 H 6.527213 4.507307 4.507487 2.344144 3.878646 40 H 6.968913 2.577400 2.617629 5.860279 5.267308 41 H 8.409396 5.207377 2.604860 4.775327 5.486464 42 H 5.952773 3.522307 6.184251 4.903527 2.135459 43 H 2.455541 6.855156 11.166817 6.235953 6.770067 44 H 8.088947 6.459044 7.225406 4.645413 3.142838 45 H 4.451578 8.718377 12.727236 7.085494 7.982645 46 H 4.934781 7.491084 10.226264 4.038605 6.095068 47 H 6.796706 10.879880 14.592095 8.551522 9.658446 48 H 7.142981 9.944816 12.488461 6.279213 8.185951 6 7 8 9 10 6 N 0.000000 7 N 5.101876 0.000000 8 N 6.975898 2.262398 0.000000 9 N 7.636601 10.692206 12.670168 0.000000 10 C 3.250218 3.008283 4.536311 10.424662 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595247 2.448780 3.626198 10.462132 1.555470 13 C 4.699196 3.474894 4.472069 11.876739 1.542523 14 C 3.052669 5.432982 7.086316 10.152015 2.572171 15 C 1.300090 4.923003 6.534172 8.898754 2.579135 16 C 5.544998 4.371505 4.769027 12.974209 2.584728 17 C 5.536628 3.756600 4.790359 12.281383 2.561159 18 C 1.385154 6.022120 7.786963 6.883015 4.476415 19 C 6.880078 5.300936 5.333123 14.277375 3.879280 20 C 6.874153 4.791663 5.348512 13.640540 3.859031 21 C 6.071745 2.209496 1.328148 12.279012 3.633383 22 C 2.321416 6.534187 8.006600 7.792517 4.860431 23 C 7.429896 5.449929 5.580459 14.556485 4.346108 24 C 2.464546 6.722081 8.616132 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713771 4.165302 26 C 3.758836 7.883716 9.661182 4.843265 6.870200 27 C 2.843988 6.541657 8.618356 4.844026 5.651873 28 C 4.896415 8.738485 10.580469 3.518797 7.971451 29 C 4.232251 7.544356 9.633605 3.518949 6.944343 30 C 5.093013 8.592679 10.574057 2.595936 8.010788 31 C 6.490432 9.720801 11.705166 1.164516 9.329734 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968414 2.749476 4.169363 9.488180 2.168208 34 H 4.087223 3.319519 3.931689 11.155366 2.198928 35 H 2.835087 5.341510 7.232438 9.379336 2.853728 36 H 4.090547 5.570327 7.055242 11.122224 2.787722 37 H 3.281242 6.433162 8.042277 10.192707 3.519002 38 H 3.805828 1.943884 4.081957 9.750439 1.947738 39 H 5.319155 3.592441 5.007116 11.589967 2.726087 40 H 7.606747 6.137197 5.892879 15.111513 4.740107 41 H 7.619241 5.362334 5.928730 14.056461 4.728937 42 H 6.427203 3.239001 2.155334 12.892534 4.038885 43 H 3.364692 7.402524 8.758945 7.761293 5.882736 44 H 7.114066 2.106051 2.154574 11.863623 5.001802 45 H 4.121910 8.284740 9.902330 5.642984 7.158247 46 H 2.464681 5.823946 7.985967 5.660257 4.879793 47 H 5.861764 9.675689 11.437183 3.502294 8.946352 48 H 4.859371 7.690072 9.841763 3.502637 7.271566 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120453 1.398578 3.830301 4.512658 17 C 3.595818 3.655859 1.400566 3.660473 4.953405 18 C 3.695003 4.488144 5.952537 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852929 5.853292 20 C 4.771362 4.823556 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675932 6.176024 5.475387 22 C 3.934193 4.642788 6.244139 4.770300 2.452292 23 C 5.093998 5.107364 2.803640 5.200569 6.560048 24 C 4.962841 5.603378 7.088690 5.365092 3.598228 25 C 5.687612 3.498859 4.298898 6.632548 6.185607 26 C 6.198078 6.732828 8.383655 6.650040 4.749590 27 C 5.245442 5.865436 7.108905 5.409903 4.138223 28 C 7.392307 7.861863 9.489778 7.729412 5.999481 29 C 6.610727 7.130291 8.379839 6.687444 5.526620 30 C 7.577020 8.042881 9.495496 7.752634 6.331795 31 C 8.953958 9.365205 10.796293 9.062242 7.744840 32 H 1.093004 2.828097 2.648011 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169465 2.593204 34 H 2.786328 1.089030 2.834829 4.261543 3.163652 35 H 2.176745 4.218483 3.560800 1.090713 2.764722 36 H 2.180657 4.265684 2.717702 1.092617 3.454391 37 H 2.170620 4.724993 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776403 39 H 3.791604 3.890056 2.135245 3.685005 4.987907 40 H 5.161690 5.108050 3.433496 5.622496 6.488388 41 H 5.656749 5.729912 3.432546 5.424408 7.066553 42 H 5.137994 2.884322 3.975812 6.451918 5.663327 43 H 4.967850 5.528448 7.248789 5.805893 3.511715 44 H 6.536348 4.482859 5.100825 7.351648 7.021396 45 H 6.385710 6.901374 8.648656 6.959657 4.881139 46 H 4.594427 5.280541 6.270742 4.645622 3.732075 47 H 8.330914 8.756755 10.470225 8.705887 6.895193 48 H 7.071353 7.565054 8.629146 7.012046 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871163 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207001 2.430596 0.000000 21 C 3.833181 4.349134 6.862216 4.599586 5.043263 22 C 6.704693 7.352600 1.374930 8.057042 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852172 1.474276 9.311258 9.223081 25 C 4.978983 4.408326 7.282288 5.663765 5.153869 26 C 9.169273 9.210804 2.517325 10.538453 10.578886 27 C 8.163119 7.639642 2.491490 9.469031 9.013871 28 C 10.367616 10.208159 3.789811 11.729839 11.589796 29 C 9.485677 8.809730 3.773640 10.775159 10.174500 30 C 10.517381 10.035919 4.287102 11.845264 11.413812 31 C 11.864769 11.255443 5.718507 13.178615 12.624199 32 H 2.750898 3.876257 4.322157 3.984882 4.845094 33 H 4.150764 4.513165 3.659594 5.485802 5.770649 34 H 2.899229 4.129367 4.836612 4.174890 5.123203 35 H 4.565010 3.869970 4.131132 5.585958 5.018159 36 H 3.362844 3.040207 5.372689 4.148720 3.879368 37 H 4.544098 4.663769 4.312590 5.509218 5.608113 38 H 4.045938 2.920623 4.973362 5.105834 4.245603 39 H 3.357272 1.083061 6.672904 3.874106 2.149085 40 H 2.155442 3.874022 8.688256 1.083000 3.416620 41 H 3.846384 2.168138 8.978574 3.405881 1.083820 42 H 3.758637 4.831675 7.139720 4.450825 5.403223 43 H 7.626687 8.394308 2.219661 8.967369 9.645774 44 H 5.869248 4.967888 7.983625 6.454362 5.624061 45 H 9.290049 9.599446 2.749768 10.661456 10.941696 46 H 7.407746 6.687142 2.681326 8.668650 8.049174 47 H 11.295234 11.234980 4.663498 12.666216 12.615494 48 H 9.825481 8.892480 4.640288 11.060887 10.224637 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130314 8.900370 0.000000 24 C 7.839758 2.544290 9.852856 0.000000 25 C 2.099301 7.726476 5.714981 7.955395 0.000000 26 C 8.875178 3.033594 11.155465 1.407359 9.061675 27 C 8.005755 3.787587 9.819184 1.406742 7.766114 28 C 9.906609 4.420053 12.263449 2.432184 9.876998 29 C 9.132854 4.971545 11.056245 2.432801 8.698218 30 C 10.030203 5.233262 12.225948 2.812984 9.717286 31 C 11.251789 6.640946 13.499038 4.244403 10.786691 32 H 4.990052 4.226806 4.861770 5.705606 6.084206 33 H 3.204178 3.880207 6.150011 4.680582 3.884507 34 H 2.654903 4.680620 5.113580 6.093703 4.152868 35 H 6.456105 4.891782 5.747508 4.941340 6.583141 36 H 6.208144 5.794540 4.340702 6.430784 6.653405 37 H 7.054753 4.629003 5.956886 5.383527 7.647210 38 H 3.701921 5.725664 5.151949 5.657162 3.169138 39 H 4.719677 7.344113 3.376254 7.485183 4.333124 40 H 5.114513 8.551396 2.165327 10.020870 6.413975 41 H 5.820789 9.491719 2.147167 9.899289 5.615325 42 H 1.080709 7.015495 5.214596 8.233772 3.158159 43 H 7.691474 1.079839 9.873628 2.951799 8.542231 44 H 3.144191 8.541928 6.317296 8.514276 1.081201 45 H 9.025819 2.735238 11.396484 2.167969 9.439364 46 H 7.414958 4.055582 8.920458 2.150531 7.071623 47 H 10.751743 5.077399 13.250588 3.414141 10.781602 48 H 9.458795 5.912897 11.210288 3.415039 8.798286 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831110 6.161353 8.101706 7.543624 8.420741 33 H 5.753147 5.001369 6.857100 6.237592 7.073159 34 H 7.117996 6.557232 8.337214 7.862507 8.673855 35 H 6.287011 4.730652 7.231971 5.922388 7.082212 36 H 7.731972 6.402567 8.796783 7.649081 8.767493 37 H 6.554501 5.575748 7.657491 6.834758 7.786502 38 H 6.978254 5.316509 7.832694 6.389645 7.582383 39 H 8.873334 7.093607 9.763102 8.171219 9.456937 40 H 11.189114 10.287418 12.429445 11.621092 12.635041 41 H 11.280719 9.560060 12.219474 10.643701 11.936058 42 H 9.201884 8.559991 10.313876 9.743631 10.567760 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617341 8.175404 10.319313 8.984263 10.033910 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391503 3.253421 0.000000 34 H 10.035049 2.624604 1.777895 0.000000 35 H 8.327130 3.063754 4.293681 4.776394 0.000000 36 H 10.051185 2.499672 4.737256 4.548961 1.775327 37 H 9.100363 2.477620 4.869488 4.902229 1.773601 38 H 8.749107 4.050800 2.623462 3.475721 3.515339 39 H 10.607598 4.338711 4.556628 4.591119 3.577911 40 H 13.995230 4.506995 6.160088 4.655284 6.451551 41 H 13.084061 5.825245 6.625250 6.122083 5.582198 42 H 11.835770 4.954638 3.585173 2.555092 6.888363 43 H 6.648647 5.159466 4.729089 5.471397 5.943888 44 H 11.004831 7.017026 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936738 7.126586 6.755728 46 H 4.603403 5.596523 4.538572 6.066303 3.864363 47 H 2.682276 8.978472 7.732624 9.167368 8.253998 48 H 2.681948 8.070714 6.738300 8.390504 6.131560 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206399 4.744477 2.431734 0.000000 40 H 4.945105 6.147862 6.083876 4.957019 0.000000 41 H 4.553720 6.319083 4.792305 2.498937 4.304749 42 H 6.468387 7.230286 4.530650 5.379823 4.749976 43 H 6.824719 5.582049 6.726630 8.407054 9.393812 44 H 7.344637 8.397323 3.695711 4.728299 7.239860 45 H 8.044826 6.774729 7.494887 9.373493 11.223225 46 H 5.568654 4.953013 4.426582 6.084764 9.539662 47 H 9.784080 8.576079 8.855119 10.816771 13.327647 48 H 7.891420 7.240283 6.482586 8.147993 11.964924 41 42 43 44 45 41 H 0.000000 42 H 6.270199 0.000000 43 H 10.538549 7.691858 0.000000 44 H 5.900401 4.174196 9.359141 0.000000 45 H 11.714871 9.230546 2.256949 10.077069 0.000000 46 H 8.548106 8.031528 4.806125 7.457703 4.302994 47 H 13.267247 11.111902 4.707956 11.229735 2.452758 48 H 10.590154 10.157901 6.355353 8.966741 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690226 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366656441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 4.11D-15 for 1904. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1904. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2363 2255. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000689 -0.000003415 -0.000002397 2 9 0.000000507 -0.000002912 -0.000000806 3 9 -0.000000048 0.000000856 -0.000000212 4 8 -0.000000240 0.000001635 0.000000594 5 7 -0.000000222 -0.000001325 0.000003262 6 7 0.000000246 -0.000000142 -0.000001502 7 7 -0.000000390 0.000000262 0.000004049 8 7 -0.000000406 -0.000001583 0.000005871 9 7 -0.000000525 0.000003509 0.000000065 10 6 0.000000029 -0.000000054 0.000000082 11 6 0.000000250 -0.000000493 -0.000001860 12 6 0.000000017 -0.000001653 0.000001447 13 6 -0.000000010 0.000000207 0.000000047 14 6 0.000000203 0.000001086 -0.000003218 15 6 0.000000390 -0.000001083 -0.000001840 16 6 0.000000157 -0.000001259 -0.000000411 17 6 -0.000000317 0.000001862 0.000000305 18 6 0.000000290 -0.000001048 -0.000001660 19 6 0.000000184 -0.000001064 -0.000000547 20 6 -0.000000316 0.000002106 0.000000321 21 6 -0.000000259 -0.000002239 0.000004344 22 6 0.000000608 -0.000002858 -0.000002170 23 6 -0.000000057 0.000000658 -0.000000168 24 6 0.000000155 -0.000000102 -0.000001307 25 6 -0.000000737 0.000000048 0.000005871 26 6 0.000000224 -0.000000987 -0.000001514 27 6 -0.000000179 0.000001715 -0.000000721 28 6 0.000000102 -0.000000112 -0.000000976 29 6 -0.000000453 0.000002668 -0.000000486 30 6 -0.000000237 0.000001772 -0.000000600 31 6 0.000000050 0.000002860 -0.000000424 32 1 0.000000437 -0.000001654 -0.000002347 33 1 0.000000048 -0.000001670 0.000001577 34 1 0.000000227 -0.000002950 0.000001039 35 1 0.000000021 0.000002290 -0.000002738 36 1 0.000000161 0.000001545 -0.000003262 37 1 0.000000406 0.000000745 -0.000004557 38 1 -0.000000420 0.000001650 0.000002015 39 1 -0.000000447 0.000002988 0.000000707 40 1 0.000000379 -0.000002209 -0.000000885 41 1 -0.000000487 0.000003428 0.000000592 42 1 0.000000023 -0.000003660 0.000003882 43 1 0.000000731 -0.000003882 -0.000002356 44 1 -0.000000876 0.000001042 0.000006806 45 1 0.000000520 -0.000002371 -0.000001962 46 1 -0.000000213 0.000002413 -0.000000594 47 1 0.000000275 -0.000000723 -0.000001331 48 1 -0.000000489 0.000004104 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006806 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000037 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= 3.32D-11 DEPred=-3.21D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00238 0.00273 0.00311 0.00532 Eigenvalues --- 0.00717 0.00962 0.01411 0.01429 0.01474 Eigenvalues --- 0.01738 0.01751 0.01917 0.02003 0.02020 Eigenvalues --- 0.02081 0.02088 0.02108 0.02121 0.02130 Eigenvalues --- 0.02135 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02255 0.02403 Eigenvalues --- 0.02444 0.02623 0.02906 0.03785 0.04404 Eigenvalues --- 0.04798 0.04919 0.05301 0.05504 0.05601 Eigenvalues --- 0.05622 0.05836 0.05899 0.06418 0.07174 Eigenvalues --- 0.07931 0.08272 0.08374 0.09414 0.12713 Eigenvalues --- 0.14264 0.15050 0.15757 0.15965 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16013 0.16025 Eigenvalues --- 0.16033 0.16061 0.16160 0.16303 0.17179 Eigenvalues --- 0.17867 0.18887 0.19493 0.20238 0.21973 Eigenvalues --- 0.22432 0.22748 0.23021 0.23898 0.23993 Eigenvalues --- 0.24151 0.24376 0.24843 0.24992 0.25015 Eigenvalues --- 0.25131 0.25580 0.25793 0.26060 0.26317 Eigenvalues --- 0.26804 0.28073 0.28567 0.28900 0.30445 Eigenvalues --- 0.31068 0.31778 0.33273 0.34289 0.34438 Eigenvalues --- 0.34544 0.34655 0.34704 0.34855 0.35124 Eigenvalues --- 0.35315 0.35436 0.35474 0.35536 0.35596 Eigenvalues --- 0.35642 0.35660 0.35760 0.35935 0.36114 Eigenvalues --- 0.36288 0.40762 0.41244 0.41361 0.41431 Eigenvalues --- 0.42027 0.42537 0.43978 0.44212 0.45206 Eigenvalues --- 0.45779 0.46172 0.46325 0.46828 0.47101 Eigenvalues --- 0.47173 0.48288 0.48932 0.49782 0.50664 Eigenvalues --- 0.51188 0.53075 0.53743 0.54864 0.59409 Eigenvalues --- 0.62652 0.63624 1.25502 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.18025516D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.72478 0.27522 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 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-0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 0.00000 -0.00000 0.00000 -3.13941 D102 0.00553 0.00000 0.00000 -0.00000 0.00000 0.00553 D103 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D104 -3.13656 0.00000 0.00000 -0.00000 0.00000 -3.13656 D105 3.13987 -0.00000 -0.00000 0.00000 -0.00000 3.13987 D106 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D107 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 -0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 0.00000 -0.00000 0.00000 -0.00000 3.13729 D112 -0.00266 0.00000 -0.00000 0.00000 -0.00000 -0.00266 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D115 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-1.057162D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778962 2.571631 2 9 0 -3.577951 -1.141536 1.742134 3 9 0 -7.049223 -1.128228 -1.422032 4 8 0 -0.882561 0.275589 -1.278995 5 7 0 -2.123227 2.064601 0.713497 6 7 0 1.551769 -1.020309 0.239905 7 7 0 -1.800105 2.771369 -0.406073 8 7 0 -3.448401 3.818610 0.736227 9 7 0 8.669035 0.995233 -1.657406 10 6 0 -1.573942 -0.217076 -0.145679 11 6 0 -0.893069 -1.575052 0.259509 12 6 0 -1.444156 0.809581 1.015621 13 6 0 -3.058589 -0.466744 -0.481634 14 6 0 -0.817744 -2.545983 -0.933347 15 6 0 0.480079 -1.401026 0.869802 16 6 0 -3.987631 -0.912018 0.464216 17 6 0 -3.547643 -0.258107 -1.777351 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326998 -1.141930 0.182981 20 6 0 -4.884461 -0.474663 -2.111951 21 6 0 -3.106107 2.705553 1.374910 22 6 0 2.426610 -1.372703 2.361094 23 6 0 -5.751806 -0.913175 -1.120126 24 6 0 3.961479 -0.571615 0.496731 25 6 0 -2.626077 3.808181 -0.345801 26 6 0 5.140293 -0.573732 1.265529 27 6 0 4.034173 -0.154720 -0.844850 28 6 0 6.350455 -0.172439 0.718024 29 6 0 5.239577 0.248547 -1.403880 30 6 0 6.409266 0.243000 -0.624705 31 6 0 7.655323 0.657660 -1.194234 32 1 0 -1.532359 -2.017113 1.027980 33 1 0 -0.385851 1.023953 1.176977 34 1 0 -1.875803 0.421025 1.936866 35 1 0 -0.169072 -2.144314 -1.712796 36 1 0 -1.810878 -2.717461 -1.355358 37 1 0 -0.414378 -3.507619 -0.605148 38 1 0 -1.073540 1.232830 -1.346117 39 1 0 -2.850974 0.076234 -2.536224 40 1 0 -6.007230 -1.485311 0.952567 41 1 0 -5.250235 -0.309636 -3.118749 42 1 0 -3.528020 2.336155 2.298742 43 1 0 3.116161 -1.435535 3.189721 44 1 0 -2.627406 4.577370 -1.105631 45 1 0 5.118944 -0.893854 2.301315 46 1 0 3.130197 -0.150695 -1.441459 47 1 0 7.251161 -0.179608 1.321763 48 1 0 5.281570 0.568387 -2.439294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799379 4.697005 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154158 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760750 3.148392 4.821468 7 N 6.012494 4.804827 6.617573 2.798714 1.362852 8 N 7.242316 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888419 15.862790 9.586140 11.101246 10 C 3.910520 2.904224 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397301 2.406653 3.868652 12 C 3.741718 2.981235 6.412023 2.421941 1.458592 13 C 5.065702 2.381223 4.152959 2.433504 2.951431 14 C 3.921364 4.092605 6.409382 2.843403 5.066938 15 C 1.766359 4.158836 7.875107 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763305 3.691647 18 C 2.552493 6.282990 10.028958 4.436296 5.692388 19 C 6.574145 2.343102 2.354212 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043642 3.893274 6.170002 4.229904 1.346974 22 C 1.723820 6.040804 10.206038 5.188230 5.935542 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662822 11.190488 5.228353 6.634777 25 C 7.157127 5.455753 6.714955 4.048445 2.101200 26 C 4.722808 8.749705 12.494589 6.593233 7.747533 27 C 5.000042 8.100045 11.141028 4.954586 6.728105 28 C 6.100674 10.028021 13.603115 7.517003 8.763998 29 C 6.319860 9.464594 12.365696 6.123471 7.873514 30 C 6.794617 10.356803 13.551639 7.321195 8.826803 31 C 8.221954 11.749290 14.814349 8.546849 10.061757 32 H 2.777719 2.336900 6.101514 3.316753 4.136231 33 H 3.335415 3.898493 7.469086 2.615065 2.077556 34 H 3.494960 2.318799 6.359769 3.368894 2.063781 35 H 4.400181 4.956064 6.960851 2.559918 5.236467 36 H 4.789077 3.898788 5.474520 3.134638 5.219755 37 H 3.803976 4.595245 7.095771 3.871166 5.975669 38 H 5.272429 4.631089 6.425663 0.978411 2.456766 39 H 6.527214 4.507306 4.507487 2.344145 3.878647 40 H 6.968908 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952771 3.522306 6.184253 4.903528 2.135459 43 H 2.455541 6.855150 11.166814 6.235956 6.770069 44 H 8.088950 6.459039 7.225401 4.645413 3.142838 45 H 4.451578 8.718372 12.727235 7.085498 7.982648 46 H 4.934781 7.491081 10.226267 4.038606 6.095067 47 H 6.796706 10.879876 14.592096 8.551525 9.658448 48 H 7.142981 9.944813 12.488466 6.279215 8.185950 6 7 8 9 10 6 N 0.000000 7 N 5.101878 0.000000 8 N 6.975899 2.262398 0.000000 9 N 7.636601 10.692211 12.670169 0.000000 10 C 3.250219 3.008281 4.536311 10.424662 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595247 2.448780 3.626198 10.462130 1.555470 13 C 4.699196 3.474891 4.472069 11.876741 1.542523 14 C 3.052669 5.432981 7.086316 10.152017 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544997 4.371501 4.769025 12.974209 2.584727 17 C 5.536630 3.756597 4.790360 12.281387 2.561159 18 C 1.385154 6.022124 7.786964 6.883015 4.476416 19 C 6.880078 5.300932 5.333121 14.277375 3.879280 20 C 6.874155 4.791660 5.348513 13.640545 3.859031 21 C 6.071745 2.209496 1.328148 12.279010 3.633384 22 C 2.321416 6.534192 8.006602 7.792517 4.860432 23 C 7.429897 5.449925 5.580459 14.556488 4.346108 24 C 2.464546 6.722086 8.616133 5.408919 5.583840 25 C 6.411846 1.326968 1.359084 11.713776 4.165301 26 C 3.758835 7.883722 9.661185 4.843265 6.870201 27 C 2.843988 6.541660 8.618356 4.844026 5.651874 28 C 4.896414 8.738491 10.580472 3.518798 7.971451 29 C 4.232251 7.544360 9.633606 3.518949 6.944343 30 C 5.093013 8.592684 10.574058 2.595936 8.010789 31 C 6.490432 9.720806 11.705168 1.164516 9.329735 32 H 3.335644 5.005772 6.149146 10.970595 2.149264 33 H 2.968414 2.749477 4.169362 9.488177 2.168208 34 H 4.087220 3.319519 3.931689 11.155362 2.198928 35 H 2.835087 5.341511 7.232439 9.379337 2.853728 36 H 4.090547 5.570325 7.055242 11.122226 2.787721 37 H 3.281243 6.433161 8.042277 10.192709 3.519002 38 H 3.805831 1.943883 4.081958 9.750442 1.947738 39 H 5.319158 3.592440 5.007119 11.589974 2.726087 40 H 7.606746 6.137193 5.892876 15.111513 4.740107 41 H 7.619243 5.362332 5.928732 14.056468 4.728937 42 H 6.427201 3.239001 2.155334 12.892530 4.038886 43 H 3.364692 7.402530 8.758947 7.761294 5.882737 44 H 7.114069 2.106051 2.154574 11.863631 5.001800 45 H 4.121910 8.284747 9.902333 5.642984 7.158248 46 H 2.464681 5.823947 7.985966 5.660257 4.879792 47 H 5.861764 9.675696 11.437186 3.502294 8.946353 48 H 4.859371 7.690074 9.841762 3.502637 7.271566 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171409 3.120452 1.398578 3.830302 4.512656 17 C 3.595818 3.655860 1.400566 3.660474 4.953406 18 C 3.695003 4.488144 5.952538 4.305197 2.232462 19 C 4.455691 4.424721 2.458307 4.852930 5.853290 20 C 4.771362 4.823556 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642789 6.244139 4.770300 2.452292 23 C 5.093997 5.107363 2.803640 5.200569 6.560047 24 C 4.962841 5.603377 7.088691 5.365093 3.598228 25 C 5.687611 3.498858 4.298895 6.632547 6.185608 26 C 6.198078 6.732828 8.383656 6.650040 4.749590 27 C 5.245442 5.865434 7.108906 5.409904 4.138223 28 C 7.392307 7.861863 9.489779 7.729412 5.999481 29 C 6.610727 7.130289 8.379840 6.687446 5.526620 30 C 7.577020 8.042880 9.495498 7.752635 6.331795 31 C 8.953958 9.365204 10.796295 9.062243 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089030 2.834829 4.261543 3.163650 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161689 5.108048 3.433496 5.622497 6.488385 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884322 3.975814 6.451920 5.663325 43 H 4.967850 5.528449 7.248789 5.805893 3.511715 44 H 6.536347 4.482859 5.100821 7.351647 7.021398 45 H 6.385710 6.901375 8.648657 6.959657 4.881139 46 H 4.594427 5.280538 6.270743 4.645624 3.732075 47 H 8.330914 8.756755 10.470226 8.705888 6.895193 48 H 7.071353 7.565052 8.629147 7.012047 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349136 6.862216 4.599585 5.043265 22 C 6.704690 7.352602 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852175 1.474276 9.311257 9.223084 25 C 4.978980 4.408324 7.282291 5.663761 5.153867 26 C 9.169272 9.210807 2.517325 10.538451 10.578889 27 C 8.163118 7.639645 2.491490 9.469031 9.013875 28 C 10.367614 10.208163 3.789811 11.729838 11.589799 29 C 9.485677 8.809734 3.773640 10.775159 10.174504 30 C 10.517380 10.035922 4.287102 11.845264 11.413817 31 C 11.864768 11.255447 5.718507 13.178616 12.624204 32 H 2.750896 3.876255 4.322156 3.984879 4.845091 33 H 4.150763 4.513165 3.659594 5.485801 5.770649 34 H 2.899228 4.129368 4.836609 4.174888 5.123203 35 H 4.565012 3.869972 4.131132 5.585960 5.018162 36 H 3.362846 3.040206 5.372689 4.148722 3.879367 37 H 4.544098 4.663769 4.312591 5.509217 5.608112 38 H 4.045938 2.920624 4.973366 5.105834 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758638 4.831679 7.139717 4.450826 5.403226 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869243 4.967886 7.983630 6.454357 5.624058 45 H 9.290047 9.599449 2.749768 10.661453 10.941698 46 H 7.407746 6.687145 2.681326 8.668651 8.049178 47 H 11.295232 11.234983 4.663498 12.666215 12.615498 48 H 9.825481 8.892484 4.640288 11.060888 10.224642 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130314 8.900368 0.000000 24 C 7.839757 2.544290 9.852857 0.000000 25 C 2.099300 7.726480 5.714977 7.955399 0.000000 26 C 8.875178 3.033594 11.155465 1.407359 9.061681 27 C 8.005753 3.787587 9.819186 1.406742 7.766117 28 C 9.906609 4.420053 12.263451 2.432184 9.877004 29 C 9.132852 4.971544 11.056248 2.432801 8.698221 30 C 10.030201 5.233262 12.225950 2.812984 9.717290 31 C 11.251788 6.640946 13.499041 4.244404 10.786696 32 H 4.990051 4.226806 4.861767 5.705606 6.084204 33 H 3.204177 3.880210 6.150010 4.680582 3.884507 34 H 2.654903 4.680618 5.113579 6.093700 4.152867 35 H 6.456107 4.891782 5.747511 4.941340 6.583142 36 H 6.208145 5.794540 4.340703 6.430784 6.653403 37 H 7.054753 4.629003 5.956886 5.383529 7.647209 38 H 3.701922 5.725667 5.151950 5.657166 3.169139 39 H 4.719680 7.344116 3.376254 7.485188 4.333124 40 H 5.114512 8.551391 2.165327 10.020867 6.413970 41 H 5.820792 9.491720 2.147167 9.899293 5.615324 42 H 1.080709 7.015492 5.214598 8.233769 3.158159 43 H 7.691474 1.079838 9.873626 2.951798 8.542235 44 H 3.144191 8.541933 6.317292 8.514282 1.081201 45 H 9.025819 2.735238 11.396484 2.167969 9.439370 46 H 7.414956 4.055582 8.920461 2.150531 7.071624 47 H 10.751743 5.077399 13.250589 3.414141 10.781608 48 H 9.458793 5.912897 11.210291 3.415039 8.798288 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101706 7.543624 8.420741 33 H 5.753148 5.001366 6.857099 6.237588 7.073157 34 H 7.117994 6.557228 8.337212 7.862503 8.673852 35 H 6.287011 4.730654 7.231972 5.922389 7.082213 36 H 7.731972 6.402568 8.796784 7.649082 8.767494 37 H 6.554502 5.575751 7.657492 6.834761 7.786504 38 H 6.978258 5.316511 7.832698 6.389647 7.582386 39 H 8.873338 7.093612 9.763108 8.171224 9.456943 40 H 11.189111 10.287417 12.429442 11.621092 12.635039 41 H 11.280723 9.560065 12.219479 10.643707 11.936064 42 H 9.201881 8.559987 10.313873 9.743627 10.567757 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617349 8.175409 10.319321 8.984268 10.033917 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391501 3.253422 0.000000 34 H 10.035045 2.624604 1.777895 0.000000 35 H 8.327131 3.063753 4.293681 4.776393 0.000000 36 H 10.051187 2.499672 4.737256 4.548962 1.775327 37 H 9.100365 2.477619 4.869489 4.902228 1.773601 38 H 8.749110 4.050800 2.623461 3.475721 3.515340 39 H 10.607604 4.338709 4.556629 4.591119 3.577914 40 H 13.995229 4.506992 6.160086 4.655282 6.451553 41 H 13.084068 5.825242 6.625251 6.122083 5.582201 42 H 11.835767 4.954638 3.585172 2.555092 6.888365 43 H 6.648647 5.159466 4.729092 5.471395 5.943887 44 H 11.004839 7.017024 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936740 7.126585 6.755727 46 H 4.603403 5.596523 4.538568 6.066299 3.864365 47 H 2.682276 8.978472 7.732624 9.167365 8.253998 48 H 2.681948 8.070714 6.738295 8.390500 6.131562 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744477 2.431736 0.000000 40 H 4.945108 6.147862 6.083876 4.957019 0.000000 41 H 4.553719 6.319083 4.792307 2.498937 4.304749 42 H 6.468390 7.230286 4.530651 5.379827 4.749976 43 H 6.824719 5.582048 6.726633 8.407056 9.393807 44 H 7.344634 8.397323 3.695711 4.728299 7.239855 45 H 8.044826 6.774728 7.494892 9.373497 11.223221 46 H 5.568655 4.953017 4.426583 6.084769 9.539662 47 H 9.784080 8.576079 8.855124 10.816777 13.327645 48 H 7.891421 7.240286 6.482588 8.147999 11.964924 41 42 43 44 45 41 H 0.000000 42 H 6.270203 0.000000 43 H 10.538550 7.691855 0.000000 44 H 5.900399 4.174195 9.359147 0.000000 45 H 11.714874 9.230544 2.256949 10.077078 0.000000 46 H 8.548111 8.031524 4.806125 7.457705 4.302994 47 H 13.267252 11.111899 4.707956 11.229745 2.452758 48 H 10.590161 10.157897 6.355353 8.966744 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367022645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 5.55D-15 for 2660. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1649 1448. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2660. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 2844 2660. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.73D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000670 -0.000003395 -0.000002395 2 9 0.000000415 -0.000002930 -0.000000814 3 9 -0.000000046 0.000000865 -0.000000214 4 8 -0.000000245 0.000001509 0.000000643 5 7 -0.000000199 -0.000001391 0.000003414 6 7 0.000000215 -0.000000077 -0.000001505 7 7 -0.000000441 0.000000380 0.000004048 8 7 -0.000000312 -0.000001678 0.000005844 9 7 -0.000000434 0.000003530 0.000000021 10 6 0.000000037 -0.000000068 0.000000089 11 6 0.000000268 -0.000000526 -0.000001867 12 6 0.000000085 -0.000001669 0.000001467 13 6 0.000000013 0.000000184 -0.000000007 14 6 0.000000226 0.000001129 -0.000003198 15 6 0.000000348 -0.000001148 -0.000001868 16 6 0.000000131 -0.000001280 -0.000000361 17 6 -0.000000316 0.000001873 0.000000290 18 6 0.000000317 -0.000001070 -0.000001685 19 6 0.000000187 -0.000001059 -0.000000552 20 6 -0.000000312 0.000002107 0.000000323 21 6 -0.000000348 -0.000002173 0.000004312 22 6 0.000000584 -0.000002851 -0.000002163 23 6 -0.000000063 0.000000633 -0.000000157 24 6 0.000000160 -0.000000102 -0.000001310 25 6 -0.000000764 0.000000134 0.000005814 26 6 0.000000268 -0.000000964 -0.000001534 27 6 -0.000000121 0.000001730 -0.000000737 28 6 0.000000127 -0.000000039 -0.000001183 29 6 -0.000000269 0.000002670 -0.000000400 30 6 -0.000000155 0.000001792 -0.000000635 31 6 -0.000000331 0.000002747 -0.000000249 32 1 0.000000464 -0.000001641 -0.000002344 33 1 0.000000070 -0.000001670 0.000001584 34 1 0.000000239 -0.000002928 0.000001025 35 1 0.000000024 0.000002286 -0.000002759 36 1 0.000000160 0.000001552 -0.000003259 37 1 0.000000414 0.000000743 -0.000004562 38 1 -0.000000464 0.000001670 0.000001996 39 1 -0.000000424 0.000003013 0.000000706 40 1 0.000000376 -0.000002210 -0.000000886 41 1 -0.000000481 0.000003428 0.000000599 42 1 0.000000044 -0.000003679 0.000003878 43 1 0.000000738 -0.000003878 -0.000002347 44 1 -0.000000865 0.000001063 0.000006796 45 1 0.000000505 -0.000002376 -0.000001941 46 1 -0.000000233 0.000002405 -0.000000603 47 1 0.000000240 -0.000000724 -0.000001337 48 1 -0.000000502 0.000004081 0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006796 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000028 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= 4.55D-12 DEPred=-1.06D-12 R=-4.30D+00 Trust test=-4.30D+00 RLast= 9.86D-06 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00237 0.00300 0.00312 0.00533 Eigenvalues --- 0.00711 0.00962 0.01416 0.01427 0.01472 Eigenvalues --- 0.01737 0.01750 0.01918 0.02004 0.02020 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02130 Eigenvalues --- 0.02135 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02256 0.02405 Eigenvalues --- 0.02444 0.02623 0.02904 0.03770 0.04462 Eigenvalues --- 0.04799 0.04929 0.05299 0.05505 0.05608 Eigenvalues --- 0.05622 0.05842 0.05921 0.06438 0.07195 Eigenvalues --- 0.07910 0.08285 0.08380 0.09413 0.12715 Eigenvalues --- 0.14321 0.15056 0.15793 0.15966 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16014 0.16027 Eigenvalues --- 0.16033 0.16064 0.16160 0.16338 0.17189 Eigenvalues --- 0.17861 0.18822 0.19502 0.20247 0.21979 Eigenvalues --- 0.22432 0.22747 0.23039 0.23943 0.23996 Eigenvalues --- 0.24160 0.24383 0.24848 0.24993 0.25034 Eigenvalues --- 0.25134 0.25580 0.25786 0.26078 0.26333 Eigenvalues --- 0.26851 0.28053 0.28565 0.28935 0.30503 Eigenvalues --- 0.31059 0.31793 0.33110 0.34293 0.34438 Eigenvalues --- 0.34545 0.34649 0.34703 0.34856 0.35130 Eigenvalues --- 0.35332 0.35437 0.35473 0.35536 0.35597 Eigenvalues --- 0.35642 0.35663 0.35755 0.35937 0.36120 Eigenvalues --- 0.36241 0.40731 0.41168 0.41367 0.41595 Eigenvalues --- 0.42034 0.42533 0.43969 0.44271 0.45195 Eigenvalues --- 0.45774 0.46186 0.46337 0.46827 0.47102 Eigenvalues --- 0.47176 0.48313 0.48916 0.49796 0.50755 Eigenvalues --- 0.51188 0.53081 0.53760 0.54854 0.59367 Eigenvalues --- 0.62514 0.63674 1.25506 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.18571965D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.53761926D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001483 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 -0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 0.00000 0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 -0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 -0.00000 0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 -0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A45 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A47 2.20724 0.00000 0.00000 0.00000 0.00000 2.20724 A48 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A49 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A55 2.14359 -0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 -0.00000 0.00000 -0.00000 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-0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-9.377314D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778959 2.571630 2 9 0 -3.577955 -1.141543 1.742131 3 9 0 -7.049221 -1.128225 -1.422041 4 8 0 -0.882561 0.275593 -1.278991 5 7 0 -2.123229 2.064599 0.713505 6 7 0 1.551769 -1.020309 0.239903 7 7 0 -1.800103 2.771372 -0.406061 8 7 0 -3.448404 3.818607 0.736238 9 7 0 8.669037 0.995223 -1.657412 10 6 0 -1.573942 -0.217075 -0.145676 11 6 0 -0.893068 -1.575052 0.259508 12 6 0 -1.444158 0.809579 1.015626 13 6 0 -3.058589 -0.466743 -0.481634 14 6 0 -0.817743 -2.545980 -0.933351 15 6 0 0.480080 -1.401026 0.869801 16 6 0 -3.987633 -0.912021 0.464213 17 6 0 -3.547642 -0.258102 -1.777351 18 6 0 2.666312 -0.991903 1.061874 19 6 0 -5.326999 -1.141933 0.182975 20 6 0 -4.884459 -0.474657 -2.111954 21 6 0 -3.106111 2.705548 1.374917 22 6 0 2.426610 -1.372699 2.361093 23 6 0 -5.751805 -0.913173 -1.120132 24 6 0 3.961479 -0.571614 0.496729 25 6 0 -2.626078 3.808184 -0.345787 26 6 0 5.140289 -0.573706 1.265535 27 6 0 4.034178 -0.154746 -0.844860 28 6 0 6.350451 -0.172416 0.718028 29 6 0 5.239583 0.248517 -1.403891 30 6 0 6.409267 0.242995 -0.624709 31 6 0 7.655324 0.657653 -1.194239 32 1 0 -1.532358 -2.017115 1.027978 33 1 0 -0.385853 1.023950 1.176984 34 1 0 -1.875806 0.421020 1.936870 35 1 0 -0.169072 -2.144309 -1.712799 36 1 0 -1.810877 -2.717458 -1.355361 37 1 0 -0.414376 -3.507616 -0.605154 38 1 0 -1.073541 1.232834 -1.346111 39 1 0 -2.850971 0.076243 -2.536222 40 1 0 -6.007232 -1.485316 0.952559 41 1 0 -5.250232 -0.309625 -3.118751 42 1 0 -3.528027 2.336146 2.298747 43 1 0 3.116161 -1.435532 3.189720 44 1 0 -2.627404 4.577376 -1.105614 45 1 0 5.118935 -0.893804 2.301328 46 1 0 3.130206 -0.150741 -1.441475 47 1 0 7.251154 -0.179564 1.321773 48 1 0 5.281580 0.568336 -2.439312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799382 4.697004 0.000000 4 O 4.664944 4.289592 6.326047 0.000000 5 N 5.154153 3.667922 6.246606 2.951244 0.000000 6 N 2.575284 5.346537 8.760750 3.148391 4.821470 7 N 6.012488 4.804830 6.617576 2.798715 1.362852 8 N 7.242310 5.062776 6.488081 4.816394 2.198443 9 N 9.384058 12.888424 15.862789 9.586141 11.101253 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868653 12 C 3.741713 2.981238 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433503 2.951432 14 C 3.921366 4.092605 6.409381 2.843403 5.066939 15 C 1.766359 4.158839 7.875108 3.047154 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521138 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282994 10.028959 4.436293 5.692387 19 C 6.574147 2.343101 2.354211 4.888738 4.563711 20 C 7.453144 4.123792 2.364176 4.155946 4.696321 21 C 6.043637 3.893275 6.170000 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188226 5.935537 23 C 7.539404 3.601434 1.349327 5.014772 5.039436 24 C 3.997843 7.662827 11.190488 5.228352 6.634778 25 C 7.157121 5.455756 6.714957 4.048446 2.101200 26 C 4.722808 8.749706 12.494587 6.593226 7.747521 27 C 5.000042 8.100053 11.141030 4.954592 6.728125 28 C 6.100674 10.028023 13.603113 7.516998 8.763989 29 C 6.319860 9.464602 12.365696 6.123477 7.873533 30 C 6.794617 10.356809 13.551638 7.321196 8.826809 31 C 8.221954 11.749295 14.814348 8.546849 10.061764 32 H 2.777720 2.336902 6.101517 3.316753 4.136232 33 H 3.335408 3.898495 7.469087 2.615065 2.077556 34 H 3.494957 2.318801 6.359770 3.368894 2.063781 35 H 4.400184 4.956063 6.960849 2.559918 5.236467 36 H 4.789079 3.898786 5.474519 3.134639 5.219756 37 H 3.803980 4.595246 7.095772 3.871166 5.975670 38 H 5.272424 4.631090 6.425661 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344144 3.878647 40 H 6.968911 2.577400 2.617629 5.860279 5.267307 41 H 8.409395 5.207377 2.604860 4.775327 5.486463 42 H 5.952768 3.522306 6.184249 4.903527 2.135459 43 H 2.455541 6.855154 11.166816 6.235952 6.770064 44 H 8.088943 6.459043 7.225404 4.645414 3.142838 45 H 4.451577 8.718370 12.727233 7.085487 7.982623 46 H 4.934781 7.491092 10.226270 4.038621 6.095101 47 H 6.796705 10.879876 14.592093 8.551517 9.658432 48 H 7.142981 9.944824 12.488467 6.279226 8.185980 6 7 8 9 10 6 N 0.000000 7 N 5.101879 0.000000 8 N 6.975901 2.262398 0.000000 9 N 7.636601 10.692216 12.670179 0.000000 10 C 3.250219 3.008283 4.536311 10.424665 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572217 12 C 3.595249 2.448780 3.626198 10.462137 1.555470 13 C 4.699197 3.474894 4.472068 11.876742 1.542523 14 C 3.052668 5.432983 7.086316 10.152014 2.572171 15 C 1.300090 4.923004 6.534172 8.898755 2.579135 16 C 5.544999 4.371504 4.769026 12.974212 2.584728 17 C 5.536629 3.756600 4.790358 12.281386 2.561159 18 C 1.385154 6.022121 7.786964 6.883015 4.476415 19 C 6.880079 5.300935 5.333121 14.277377 3.879280 20 C 6.874154 4.791662 5.348511 13.640543 3.859031 21 C 6.071748 2.209496 1.328148 12.279021 3.633383 22 C 2.321416 6.534185 8.006598 7.792518 4.860430 23 C 7.429897 5.449928 5.580458 14.556488 4.346108 24 C 2.464546 6.722085 8.616135 5.408919 5.583840 25 C 6.411847 1.326968 1.359084 11.713784 4.165302 26 C 3.758836 7.883706 9.661170 4.843265 6.870196 27 C 2.843988 6.541679 8.618379 4.844026 5.651881 28 C 4.896415 8.738478 10.580461 3.518798 7.971448 29 C 4.232251 7.544378 9.633629 3.518949 6.944350 30 C 5.093013 8.592687 10.574066 2.595936 8.010791 31 C 6.490432 9.720810 11.705177 1.164516 9.329737 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968416 2.749476 4.169363 9.488185 2.168208 34 H 4.087223 3.319520 3.931689 11.155370 2.198928 35 H 2.835087 5.341512 7.232439 9.379334 2.853728 36 H 4.090547 5.570328 7.055242 11.122223 2.787722 37 H 3.281241 6.433163 8.042277 10.192703 3.519002 38 H 3.805830 1.943884 4.081957 9.750446 1.947737 39 H 5.319156 3.592441 5.007116 11.589971 2.726087 40 H 7.606748 6.137196 5.892877 15.111516 4.740107 41 H 7.619242 5.362334 5.928729 14.056464 4.728937 42 H 6.427204 3.239001 2.155334 12.892542 4.038885 43 H 3.364692 7.402523 8.758942 7.761294 5.882735 44 H 7.114069 2.106051 2.154574 11.863637 5.001802 45 H 4.121911 8.284719 9.902304 5.642984 7.158240 46 H 2.464680 5.823983 7.986005 5.660257 4.879806 47 H 5.861764 9.675675 11.437166 3.502294 8.946347 48 H 4.859370 7.690106 9.841799 3.502637 7.271576 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120453 1.398578 3.830301 4.512658 17 C 3.595818 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488144 5.952537 4.305197 2.232462 19 C 4.455692 4.424722 2.458307 4.852929 5.853292 20 C 4.771362 4.823556 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675931 6.176024 5.475387 22 C 3.934193 4.642786 6.244138 4.770301 2.452292 23 C 5.093998 5.107364 2.803640 5.200569 6.560048 24 C 4.962841 5.603379 7.088691 5.365092 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185607 26 C 6.198079 6.732820 8.383652 6.650045 4.749590 27 C 5.245441 5.865449 7.108911 5.409896 4.138223 28 C 7.392307 7.861858 9.489776 7.729416 5.999481 29 C 6.610727 7.130304 8.379845 6.687437 5.526620 30 C 7.577020 8.042885 9.495499 7.752633 6.331795 31 C 8.953958 9.365210 10.796296 9.062240 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169465 2.593205 34 H 2.786328 1.089031 2.834830 4.261543 3.163651 35 H 2.176745 4.218483 3.560800 1.090713 2.764722 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724993 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987907 40 H 5.161690 5.108049 3.433496 5.622496 6.488388 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137993 2.884323 3.975811 6.451918 5.663326 43 H 4.967850 5.528446 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100824 7.351649 7.021397 45 H 6.385712 6.901357 8.648650 6.959668 4.881139 46 H 4.594425 5.280565 6.270752 4.645607 3.732074 47 H 8.330915 8.756744 10.470221 8.705894 6.895193 48 H 7.071352 7.565074 8.629155 7.012034 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871163 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349134 6.862216 4.599584 5.043262 22 C 6.704692 7.352600 1.374930 8.057041 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852173 1.474276 9.311259 9.223082 25 C 4.978982 4.408325 7.282289 5.663764 5.153868 26 C 9.169270 9.210803 2.517325 10.538450 10.578885 27 C 8.163124 7.639647 2.491490 9.469035 9.013876 28 C 10.367614 10.208158 3.789811 11.729838 11.589795 29 C 9.485682 8.809736 3.773640 10.775163 10.174505 30 C 10.517383 10.035921 4.287102 11.845266 11.413815 31 C 11.864771 11.255446 5.718507 13.178617 12.624202 32 H 2.750898 3.876257 4.322157 3.984882 4.845094 33 H 4.150764 4.513165 3.659593 5.485802 5.770649 34 H 2.899229 4.129368 4.836611 4.174890 5.123203 35 H 4.565010 3.869971 4.131133 5.585958 5.018160 36 H 3.362844 3.040208 5.372690 4.148720 3.879368 37 H 4.544098 4.663769 4.312591 5.509217 5.608113 38 H 4.045937 2.920622 4.973364 5.105833 4.245602 39 H 3.357272 1.083061 6.672904 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758635 4.831675 7.139720 4.450823 5.403222 43 H 7.626686 8.394308 2.219661 8.967367 9.645774 44 H 5.869246 4.967888 7.983627 6.454360 5.624060 45 H 9.290043 9.599442 2.749768 10.661451 10.941692 46 H 7.407755 6.687151 2.681326 8.668658 8.049181 47 H 11.295230 11.234977 4.663498 12.666213 12.615492 48 H 9.825488 8.892488 4.640288 11.060894 10.224644 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130312 8.900369 0.000000 24 C 7.839760 2.544290 9.852857 0.000000 25 C 2.099300 7.726474 5.714979 7.955398 0.000000 26 C 8.875167 3.033593 11.155463 1.407359 9.061664 27 C 8.005775 3.787587 9.819188 1.406742 7.766138 28 C 9.906601 4.420053 12.263448 2.432184 9.876991 29 C 9.132874 4.971545 11.056249 2.432801 8.698242 30 C 10.030209 5.233262 12.225950 2.812984 9.717295 31 C 11.251797 6.640946 13.499041 4.244404 10.786702 32 H 4.990051 4.226806 4.861770 5.705606 6.084206 33 H 3.204178 3.880205 6.150010 4.680584 3.884507 34 H 2.654903 4.680617 5.113581 6.093703 4.152868 35 H 6.456106 4.891783 5.747509 4.941340 6.583142 36 H 6.208144 5.794541 4.340702 6.430784 6.653405 37 H 7.054753 4.629006 5.956886 5.383527 7.647210 38 H 3.701921 5.725663 5.151948 5.657165 3.169139 39 H 4.719677 7.344113 3.376254 7.485185 4.333124 40 H 5.114512 8.551394 2.165327 10.020870 6.413973 41 H 5.820789 9.491718 2.147167 9.899290 5.615324 42 H 1.080709 7.015491 5.214595 8.233774 3.158159 43 H 7.691471 1.079838 9.873627 2.951799 8.542229 44 H 3.144191 8.541926 6.317295 8.514281 1.081201 45 H 9.025794 2.735238 11.396480 2.167969 9.439339 46 H 7.414992 4.055583 8.920465 2.150531 7.071663 47 H 10.751727 5.077398 13.250586 3.414141 10.781586 48 H 9.458826 5.912897 11.210294 3.415039 8.798325 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753137 5.001385 6.857093 6.237606 7.073164 34 H 7.117988 6.557243 8.337208 7.862518 8.673858 35 H 6.287017 4.730644 7.231976 5.922380 7.082211 36 H 7.731977 6.402560 8.796787 7.649075 8.767492 37 H 6.554510 5.575736 7.657497 6.834747 7.786499 38 H 6.978248 5.316524 7.832691 6.389659 7.582388 39 H 8.873332 7.093613 9.763102 8.171225 9.456940 40 H 11.189111 10.287422 12.429443 11.621096 12.635042 41 H 11.280719 9.560065 12.219474 10.643706 11.936061 42 H 9.201872 8.560009 10.313868 9.743649 10.567766 43 H 2.922726 4.331397 4.262083 5.333498 5.311484 44 H 9.617330 8.175430 10.319306 8.984290 10.033920 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391508 3.253421 0.000000 34 H 10.035052 2.624603 1.777895 0.000000 35 H 8.327129 3.063754 4.293681 4.776394 0.000000 36 H 10.051184 2.499672 4.737256 4.548961 1.775327 37 H 9.100360 2.477620 4.869489 4.902229 1.773601 38 H 8.749113 4.050800 2.623462 3.475720 3.515340 39 H 10.607601 4.338711 4.556628 4.591119 3.577912 40 H 13.995232 4.506995 6.160088 4.655284 6.451551 41 H 13.084065 5.825244 6.625250 6.122083 5.582199 42 H 11.835778 4.954637 3.585173 2.555092 6.888364 43 H 6.648648 5.159466 4.729087 5.471394 5.943889 44 H 11.004844 7.017026 4.781385 5.205468 7.182834 45 H 4.589039 6.864615 5.936718 7.126569 6.755738 46 H 4.603403 5.596522 4.538601 6.066323 3.864346 47 H 2.682276 8.978473 7.732611 9.167357 8.254005 48 H 2.681948 8.070713 6.738322 8.390521 6.131547 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206399 4.744478 2.431734 0.000000 40 H 4.945105 6.147862 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792305 2.498936 4.304749 42 H 6.468387 7.230285 4.530650 5.379823 4.749974 43 H 6.824720 5.582051 6.726629 8.407053 9.393810 44 H 7.344637 8.397324 3.695712 4.728300 7.239858 45 H 8.044836 6.774746 7.494875 9.373489 11.223220 46 H 5.568641 4.952990 4.426608 6.084774 9.539668 47 H 9.784086 8.576090 8.855112 10.816769 13.327644 48 H 7.891409 7.240265 6.482608 8.148002 11.964930 41 42 43 44 45 41 H 0.000000 42 H 6.270198 0.000000 43 H 10.538548 7.691854 0.000000 44 H 5.900400 4.174195 9.359140 0.000000 45 H 11.714868 9.230522 2.256947 10.077045 0.000000 46 H 8.548113 8.031559 4.806126 7.457745 4.302994 47 H 13.267245 11.111886 4.707955 11.229719 2.452758 48 H 10.590161 10.157930 6.355354 8.966782 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365605852 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 721. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2317 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1349. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1349 325. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 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 0.000000694 -0.000003435 -0.000002424 2 9 0.000000472 -0.000002893 -0.000000911 3 9 -0.000000077 0.000000852 -0.000000222 4 8 -0.000000237 0.000001612 0.000000590 5 7 -0.000000251 -0.000001408 0.000003374 6 7 0.000000229 -0.000000158 -0.000001509 7 7 -0.000000371 0.000000342 0.000003956 8 7 -0.000000359 -0.000001644 0.000005874 9 7 -0.000000479 0.000003522 0.000000044 10 6 0.000000045 -0.000000067 0.000000114 11 6 0.000000241 -0.000000492 -0.000001864 12 6 0.000000067 -0.000001701 0.000001479 13 6 -0.000000035 0.000000189 0.000000043 14 6 0.000000209 0.000001098 -0.000003212 15 6 0.000000344 -0.000001055 -0.000001822 16 6 0.000000189 -0.000001295 -0.000000269 17 6 -0.000000320 0.000001872 0.000000273 18 6 0.000000301 -0.000001057 -0.000001665 19 6 0.000000196 -0.000001053 -0.000000566 20 6 -0.000000316 0.000002109 0.000000315 21 6 -0.000000308 -0.000002138 0.000004334 22 6 0.000000590 -0.000002842 -0.000002148 23 6 -0.000000051 0.000000654 -0.000000155 24 6 0.000000166 -0.000000105 -0.000001305 25 6 -0.000000756 0.000000028 0.000005892 26 6 0.000000261 -0.000000977 -0.000001517 27 6 -0.000000143 0.000001733 -0.000000758 28 6 0.000000111 -0.000000091 -0.000001055 29 6 -0.000000376 0.000002675 -0.000000451 30 6 -0.000000204 0.000001785 -0.000000617 31 6 -0.000000143 0.000002798 -0.000000341 32 1 0.000000444 -0.000001646 -0.000002346 33 1 0.000000029 -0.000001652 0.000001580 34 1 0.000000221 -0.000002941 0.000001026 35 1 0.000000024 0.000002290 -0.000002750 36 1 0.000000165 0.000001551 -0.000003257 37 1 0.000000406 0.000000748 -0.000004561 38 1 -0.000000403 0.000001683 0.000001980 39 1 -0.000000438 0.000002985 0.000000721 40 1 0.000000376 -0.000002212 -0.000000878 41 1 -0.000000487 0.000003428 0.000000585 42 1 0.000000036 -0.000003682 0.000003883 43 1 0.000000748 -0.000003878 -0.000002351 44 1 -0.000000870 0.000001061 0.000006776 45 1 0.000000515 -0.000002386 -0.000001955 46 1 -0.000000214 0.000002424 -0.000000599 47 1 0.000000261 -0.000000734 -0.000001330 48 1 -0.000000501 0.000004105 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000035 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 Trust test= 0.00D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00043 0.00239 0.00301 0.00304 0.00535 Eigenvalues --- 0.00716 0.00963 0.01418 0.01432 0.01475 Eigenvalues --- 0.01730 0.01749 0.01919 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02131 Eigenvalues --- 0.02135 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02256 0.02403 Eigenvalues --- 0.02444 0.02620 0.02908 0.03777 0.04381 Eigenvalues --- 0.04797 0.04907 0.05278 0.05504 0.05594 Eigenvalues --- 0.05621 0.05827 0.05904 0.06439 0.07175 Eigenvalues --- 0.07913 0.08281 0.08380 0.09412 0.12707 Eigenvalues --- 0.14244 0.14994 0.15725 0.15964 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16013 0.16029 Eigenvalues --- 0.16032 0.16059 0.16160 0.16310 0.17176 Eigenvalues --- 0.17876 0.18841 0.19500 0.20236 0.21968 Eigenvalues --- 0.22434 0.22741 0.23002 0.23918 0.23988 Eigenvalues --- 0.24143 0.24377 0.24846 0.24991 0.25008 Eigenvalues --- 0.25118 0.25582 0.25788 0.26075 0.26329 Eigenvalues --- 0.26784 0.28106 0.28525 0.28870 0.30467 Eigenvalues --- 0.31050 0.31749 0.33178 0.34305 0.34439 Eigenvalues --- 0.34545 0.34656 0.34703 0.34849 0.35129 Eigenvalues --- 0.35301 0.35436 0.35471 0.35536 0.35594 Eigenvalues --- 0.35643 0.35662 0.35744 0.35936 0.36116 Eigenvalues --- 0.36260 0.40740 0.41204 0.41374 0.41479 Eigenvalues --- 0.42035 0.42530 0.43971 0.44304 0.45213 Eigenvalues --- 0.45757 0.46167 0.46320 0.46828 0.47114 Eigenvalues --- 0.47170 0.48252 0.48925 0.49772 0.50746 Eigenvalues --- 0.51189 0.53114 0.53737 0.54882 0.59390 Eigenvalues --- 0.62573 0.63594 1.25444 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.53408798D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.09384 0.90616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 0.00000 2.85860 R21 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 -0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 0.00000 -0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.630703D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778960 2.571632 2 9 0 -3.577954 -1.141538 1.742134 3 9 0 -7.049222 -1.128226 -1.422037 4 8 0 -0.882561 0.275589 -1.278993 5 7 0 -2.123227 2.064600 0.713499 6 7 0 1.551768 -1.020309 0.239905 7 7 0 -1.800101 2.771371 -0.406069 8 7 0 -3.448401 3.818609 0.736228 9 7 0 8.669034 0.995231 -1.657409 10 6 0 -1.573942 -0.217076 -0.145677 11 6 0 -0.893069 -1.575053 0.259510 12 6 0 -1.444156 0.809580 1.015623 13 6 0 -3.058589 -0.466744 -0.481633 14 6 0 -0.817744 -2.545983 -0.933346 15 6 0 0.480080 -1.401027 0.869803 16 6 0 -3.987633 -0.912019 0.464215 17 6 0 -3.547642 -0.258106 -1.777351 18 6 0 2.666312 -0.991904 1.061876 19 6 0 -5.326999 -1.141931 0.182978 20 6 0 -4.884459 -0.474662 -2.111953 21 6 0 -3.106109 2.705551 1.374910 22 6 0 2.426610 -1.372700 2.361094 23 6 0 -5.751806 -0.913174 -1.120129 24 6 0 3.961478 -0.571614 0.496730 25 6 0 -2.626075 3.808182 -0.345798 26 6 0 5.140292 -0.573728 1.265529 27 6 0 4.034173 -0.154723 -0.844851 28 6 0 6.350454 -0.172435 0.718023 29 6 0 5.239576 0.248543 -1.403882 30 6 0 6.409265 0.243000 -0.624707 31 6 0 7.655322 0.657659 -1.194237 32 1 0 -1.532358 -2.017114 1.027981 33 1 0 -0.385851 1.023951 1.176980 34 1 0 -1.875804 0.421024 1.936868 35 1 0 -0.169072 -2.144314 -1.712795 36 1 0 -1.810878 -2.717462 -1.355357 37 1 0 -0.414377 -3.507619 -0.605147 38 1 0 -1.073540 1.232830 -1.346115 39 1 0 -2.850972 0.076236 -2.536223 40 1 0 -6.007232 -1.485312 0.952563 41 1 0 -5.250233 -0.309633 -3.118750 42 1 0 -3.528024 2.336152 2.298741 43 1 0 3.116162 -1.435531 3.189721 44 1 0 -2.627401 4.577372 -1.105626 45 1 0 5.118943 -0.893847 2.301316 46 1 0 3.130197 -0.150700 -1.441461 47 1 0 7.251160 -0.179602 1.321762 48 1 0 5.281570 0.568380 -2.439298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466812 0.000000 3 F 8.799382 4.697004 0.000000 4 O 4.664946 4.289592 6.326047 0.000000 5 N 5.154156 3.667921 6.246606 2.951244 0.000000 6 N 2.575284 5.346536 8.760750 3.148390 4.821468 7 N 6.012491 4.804830 6.617576 2.798715 1.362852 8 N 7.242314 5.062775 6.488082 4.816394 2.198443 9 N 9.384058 12.888422 15.862788 9.586139 11.101246 10 C 3.910519 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868653 12 C 3.741716 2.981237 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433503 2.951432 14 C 3.921365 4.092606 6.409382 2.843403 5.066939 15 C 1.766359 4.158838 7.875108 3.047155 4.337304 16 C 5.270369 1.361466 3.602502 3.753753 3.521138 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282993 10.028958 4.436294 5.692387 19 C 6.574147 2.343101 2.354211 4.888738 4.563710 20 C 7.453145 4.123792 2.364176 4.155946 4.696322 21 C 6.043641 3.893275 6.170000 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188228 5.935539 23 C 7.539404 3.601434 1.349327 5.014772 5.039436 24 C 3.997843 7.662825 11.190487 5.228352 6.634776 25 C 7.157124 5.455755 6.714957 4.048446 2.101200 26 C 4.722808 8.749708 12.494588 6.593231 7.747530 27 C 5.000042 8.100048 11.141027 4.954585 6.728107 28 C 6.100674 10.028024 13.603114 7.517001 8.763996 29 C 6.319860 9.464597 12.365694 6.123471 7.873515 30 C 6.794617 10.356806 13.551637 7.321194 8.826803 31 C 8.221954 11.749293 14.814347 8.546847 10.061757 32 H 2.777720 2.336902 6.101516 3.316753 4.136232 33 H 3.335411 3.898495 7.469087 2.615066 2.077556 34 H 3.494960 2.318801 6.359769 3.368894 2.063781 35 H 4.400182 4.956064 6.960850 2.559918 5.236467 36 H 4.789078 3.898787 5.474520 3.134638 5.219756 37 H 3.803978 4.595246 7.095772 3.871166 5.975670 38 H 5.272427 4.631090 6.425662 0.978411 2.456765 39 H 6.527213 4.507307 4.507487 2.344144 3.878647 40 H 6.968911 2.577400 2.617629 5.860279 5.267307 41 H 8.409396 5.207377 2.604860 4.775327 5.486464 42 H 5.952771 3.522305 6.184250 4.903527 2.135459 43 H 2.455541 6.855154 11.166816 6.235954 6.770066 44 H 8.088947 6.459042 7.225404 4.645414 3.142838 45 H 4.451577 8.718375 12.727236 7.085495 7.982643 46 H 4.934781 7.491084 10.226266 4.038607 6.095070 47 H 6.796706 10.879879 14.592096 8.551523 9.658445 48 H 7.142981 9.944816 12.488464 6.279215 8.185953 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975899 2.262398 0.000000 9 N 7.636601 10.692209 12.670170 0.000000 10 C 3.250219 3.008283 4.536311 10.424662 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572217 12 C 3.595247 2.448780 3.626198 10.462131 1.555470 13 C 4.699196 3.474894 4.472068 11.876740 1.542523 14 C 3.052669 5.432983 7.086316 10.152016 2.572171 15 C 1.300090 4.923004 6.534172 8.898755 2.579136 16 C 5.544998 4.371504 4.769026 12.974209 2.584728 17 C 5.536629 3.756600 4.790359 12.281385 2.561159 18 C 1.385153 6.022121 7.786963 6.883015 4.476415 19 C 6.880079 5.300935 5.333121 14.277375 3.879280 20 C 6.874154 4.791663 5.348512 13.640542 3.859031 21 C 6.071746 2.209496 1.328148 12.279012 3.633383 22 C 2.321416 6.534187 8.006600 7.792517 4.860431 23 C 7.429897 5.449928 5.580458 14.556487 4.346108 24 C 2.464546 6.722083 8.616132 5.408919 5.583839 25 C 6.411845 1.326968 1.359084 11.713774 4.165302 26 C 3.758835 7.883717 9.661182 4.843265 6.870200 27 C 2.843988 6.541659 8.618358 4.844026 5.651874 28 C 4.896414 8.738486 10.580469 3.518798 7.971451 29 C 4.232251 7.544359 9.633608 3.518949 6.944344 30 C 5.093013 8.592681 10.574058 2.595936 8.010789 31 C 6.490432 9.720803 11.705168 1.164516 9.329735 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968414 2.749476 4.169363 9.488179 2.168208 34 H 4.087221 3.319520 3.931689 11.155365 2.198928 35 H 2.835087 5.341511 7.232438 9.379336 2.853728 36 H 4.090547 5.570327 7.055242 11.122225 2.787722 37 H 3.281243 6.433162 8.042277 10.192708 3.519002 38 H 3.805830 1.943884 4.081957 9.750441 1.947738 39 H 5.319156 3.592442 5.007117 11.589970 2.726087 40 H 7.606747 6.137196 5.892877 15.111514 4.740107 41 H 7.619242 5.362334 5.928730 14.056464 4.728937 42 H 6.427202 3.239001 2.155334 12.892533 4.038885 43 H 3.364692 7.402525 8.758944 7.761293 5.882736 44 H 7.114068 2.106050 2.154574 11.863627 5.001802 45 H 4.121910 8.284740 9.902329 5.642984 7.158247 46 H 2.464681 5.823949 7.985969 5.660257 4.879794 47 H 5.861764 9.675690 11.437183 3.502294 8.946352 48 H 4.859371 7.690075 9.841766 3.502637 7.271567 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120453 1.398578 3.830302 4.512658 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488144 5.952537 4.305197 2.232462 19 C 4.455692 4.424722 2.458307 4.852930 5.853292 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946234 2.546739 3.675931 6.176024 5.475387 22 C 3.934193 4.642787 6.244138 4.770300 2.452292 23 C 5.093998 5.107364 2.803640 5.200569 6.560048 24 C 4.962841 5.603377 7.088691 5.365092 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185607 26 C 6.198078 6.732827 8.383655 6.650040 4.749590 27 C 5.245442 5.865436 7.108906 5.409903 4.138223 28 C 7.392307 7.861862 9.489778 7.729412 5.999481 29 C 6.610727 7.130291 8.379840 6.687444 5.526620 30 C 7.577020 8.042880 9.495497 7.752635 6.331795 31 C 8.953958 9.365205 10.796294 9.062242 7.744840 32 H 1.093004 2.828097 2.648011 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163650 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776403 39 H 3.791604 3.890056 2.135245 3.685005 4.987907 40 H 5.161690 5.108049 3.433496 5.622497 6.488387 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137993 2.884323 3.975812 6.451918 5.663326 43 H 4.967850 5.528447 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100824 7.351649 7.021397 45 H 6.385710 6.901372 8.648656 6.959658 4.881139 46 H 4.594426 5.280541 6.270744 4.645622 3.732075 47 H 8.330914 8.756754 10.470225 8.705888 6.895193 48 H 7.071353 7.565055 8.629147 7.012045 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349134 6.862216 4.599584 5.043263 22 C 6.704692 7.352601 1.374930 8.057041 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852173 1.474276 9.311258 9.223082 25 C 4.978982 4.408326 7.282289 5.663763 5.153868 26 C 9.169273 9.210805 2.517325 10.538452 10.578887 27 C 8.163119 7.639644 2.491490 9.469031 9.013873 28 C 10.367615 10.208160 3.789811 11.729839 11.589797 29 C 9.485677 8.809732 3.773640 10.775160 10.174502 30 C 10.517381 10.035920 4.287102 11.845265 11.413814 31 C 11.864769 11.255445 5.718507 13.178616 12.624202 32 H 2.750898 3.876256 4.322157 3.984881 4.845093 33 H 4.150764 4.513165 3.659593 5.485802 5.770649 34 H 2.899229 4.129368 4.836610 4.174890 5.123203 35 H 4.565011 3.869971 4.131132 5.585959 5.018161 36 H 3.362845 3.040207 5.372689 4.148721 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973364 5.105833 4.245603 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758635 4.831675 7.139719 4.450823 5.403223 43 H 7.626686 8.394308 2.219661 8.967367 9.645774 44 H 5.869246 4.967888 7.983627 6.454360 5.624060 45 H 9.290048 9.599447 2.749768 10.661454 10.941696 46 H 7.407747 6.687144 2.681326 8.668651 8.049176 47 H 11.295233 11.234981 4.663498 12.666215 12.615496 48 H 9.825482 8.892482 4.640288 11.060888 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839758 2.544290 9.852857 0.000000 25 C 2.099300 7.726476 5.714979 7.955396 0.000000 26 C 8.875177 3.033594 11.155465 1.407359 9.061676 27 C 8.005756 3.787587 9.819185 1.406742 7.766117 28 C 9.906608 4.420053 12.263450 2.432184 9.876999 29 C 9.132855 4.971544 11.056246 2.432801 8.698221 30 C 10.030203 5.233262 12.225949 2.812984 9.717288 31 C 11.251789 6.640946 13.499040 4.244404 10.786694 32 H 4.990051 4.226806 4.861769 5.705606 6.084206 33 H 3.204178 3.880207 6.150010 4.680582 3.884507 34 H 2.654903 4.680618 5.113580 6.093701 4.152868 35 H 6.456106 4.891782 5.747510 4.941340 6.583142 36 H 6.208144 5.794540 4.340703 6.430784 6.653404 37 H 7.054753 4.629004 5.956887 5.383528 7.647210 38 H 3.701921 5.725665 5.151949 5.657164 3.169139 39 H 4.719678 7.344114 3.376254 7.485185 4.333125 40 H 5.114511 8.551394 2.165327 10.020869 6.413973 41 H 5.820789 9.491719 2.147166 9.899291 5.615325 42 H 1.080709 7.015493 5.214595 8.233771 3.158159 43 H 7.691473 1.079838 9.873627 2.951798 8.542231 44 H 3.144191 8.541929 6.317295 8.514279 1.081201 45 H 9.025817 2.735238 11.396484 2.167969 9.439364 46 H 7.414960 4.055582 8.920460 2.150531 7.071627 47 H 10.751742 5.077399 13.250588 3.414141 10.781603 48 H 9.458797 5.912897 11.210290 3.415039 8.798290 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101706 7.543624 8.420741 33 H 5.753146 5.001368 6.857098 6.237591 7.073158 34 H 7.117994 6.557230 8.337212 7.862506 8.673853 35 H 6.287011 4.730652 7.231972 5.922387 7.082212 36 H 7.731973 6.402567 8.796784 7.649081 8.767493 37 H 6.554503 5.575748 7.657492 6.834759 7.786503 38 H 6.978255 5.316511 7.832696 6.389647 7.582385 39 H 8.873335 7.093609 9.763104 8.171221 9.456939 40 H 11.189112 10.287418 12.429444 11.621092 12.635041 41 H 11.280721 9.560062 12.219476 10.643704 11.936061 42 H 9.201882 8.559991 10.313875 9.743631 10.567760 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617343 8.175408 10.319315 8.984267 10.033913 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391502 3.253422 0.000000 34 H 10.035047 2.624604 1.777895 0.000000 35 H 8.327131 3.063754 4.293681 4.776393 0.000000 36 H 10.051186 2.499672 4.737256 4.548962 1.775327 37 H 9.100364 2.477619 4.869489 4.902229 1.773601 38 H 8.749109 4.050800 2.623462 3.475720 3.515340 39 H 10.607601 4.338710 4.556628 4.591119 3.577913 40 H 13.995230 4.506994 6.160088 4.655284 6.451553 41 H 13.084064 5.825244 6.625251 6.122083 5.582200 42 H 11.835770 4.954638 3.585173 2.555092 6.888364 43 H 6.648647 5.159466 4.729088 5.471395 5.943888 44 H 11.004835 7.017026 4.781385 5.205468 7.182834 45 H 4.589039 6.864613 5.936737 7.126584 6.755728 46 H 4.603403 5.596523 4.538572 6.066303 3.864362 47 H 2.682276 8.978472 7.732622 9.167365 8.253998 48 H 2.681948 8.070714 6.738299 8.390503 6.131559 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744477 2.431735 0.000000 40 H 4.945107 6.147863 6.083875 4.957019 0.000000 41 H 4.553720 6.319083 4.792305 2.498937 4.304749 42 H 6.468388 7.230285 4.530650 5.379824 4.749974 43 H 6.824719 5.582050 6.726630 8.407054 9.393810 44 H 7.344637 8.397324 3.695712 4.728300 7.239858 45 H 8.044827 6.774730 7.494888 9.373494 11.223223 46 H 5.568653 4.953013 4.426585 6.084767 9.539662 47 H 9.784081 8.576080 8.855121 10.816773 13.327646 48 H 7.891419 7.240283 6.482589 8.147996 11.964925 41 42 43 44 45 41 H 0.000000 42 H 6.270199 0.000000 43 H 10.538549 7.691855 0.000000 44 H 5.900401 4.174195 9.359142 0.000000 45 H 11.714872 9.230543 2.256949 10.077070 0.000000 46 H 8.548109 8.031529 4.806125 7.457707 4.302994 47 H 13.267249 11.111900 4.707956 11.229737 2.452758 48 H 10.590157 10.157902 6.355353 8.966746 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366507728 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 5.11D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000696 -0.000003406 -0.000002414 2 9 0.000000476 -0.000002906 -0.000000861 3 9 -0.000000107 0.000000848 -0.000000230 4 8 -0.000000256 0.000001627 0.000000639 5 7 -0.000000245 -0.000001327 0.000003327 6 7 0.000000167 -0.000000143 -0.000001516 7 7 -0.000000448 0.000000242 0.000004123 8 7 -0.000000465 -0.000001567 0.000005917 9 7 -0.000000445 0.000003531 0.000000028 10 6 -0.000000021 -0.000000065 0.000000098 11 6 0.000000254 -0.000000498 -0.000001857 12 6 0.000000040 -0.000001648 0.000001475 13 6 -0.000000050 0.000000173 0.000000044 14 6 0.000000204 0.000001123 -0.000003192 15 6 0.000000350 -0.000001090 -0.000001866 16 6 0.000000239 -0.000001244 -0.000000438 17 6 -0.000000263 0.000001860 0.000000383 18 6 0.000000309 -0.000001049 -0.000001667 19 6 0.000000198 -0.000001065 -0.000000532 20 6 -0.000000290 0.000002122 0.000000291 21 6 -0.000000185 -0.000002304 0.000004313 22 6 0.000000589 -0.000002868 -0.000002133 23 6 -0.000000052 0.000000646 -0.000000133 24 6 0.000000156 -0.000000100 -0.000001310 25 6 -0.000000656 0.000000051 0.000005775 26 6 0.000000292 -0.000000966 -0.000001504 27 6 -0.000000130 0.000001731 -0.000000769 28 6 0.000000137 -0.000000048 -0.000001143 29 6 -0.000000300 0.000002672 -0.000000431 30 6 -0.000000168 0.000001790 -0.000000617 31 6 -0.000000283 0.000002753 -0.000000275 32 1 0.000000455 -0.000001644 -0.000002357 33 1 0.000000017 -0.000001664 0.000001580 34 1 0.000000244 -0.000002928 0.000001015 35 1 0.000000021 0.000002280 -0.000002754 36 1 0.000000173 0.000001551 -0.000003257 37 1 0.000000411 0.000000743 -0.000004566 38 1 -0.000000397 0.000001657 0.000001965 39 1 -0.000000459 0.000002987 0.000000713 40 1 0.000000369 -0.000002214 -0.000000879 41 1 -0.000000491 0.000003430 0.000000581 42 1 0.000000031 -0.000003671 0.000003877 43 1 0.000000740 -0.000003885 -0.000002340 44 1 -0.000000881 0.000001089 0.000006770 45 1 0.000000515 -0.000002370 -0.000001949 46 1 -0.000000226 0.000002407 -0.000000604 47 1 0.000000239 -0.000000724 -0.000001329 48 1 -0.000000506 0.000004083 0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006770 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000016 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= 3.64D-11 DEPred=-5.63D-12 R=-6.46D+00 Trust test=-6.46D+00 RLast= 4.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00035 0.00238 0.00300 0.00330 0.00534 Eigenvalues --- 0.00715 0.00962 0.01417 0.01430 0.01473 Eigenvalues --- 0.01731 0.01749 0.01919 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02130 Eigenvalues --- 0.02135 0.02143 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02256 0.02405 Eigenvalues --- 0.02444 0.02625 0.02909 0.03779 0.04499 Eigenvalues --- 0.04800 0.04932 0.05300 0.05505 0.05614 Eigenvalues --- 0.05624 0.05848 0.05914 0.06459 0.07202 Eigenvalues --- 0.07921 0.08294 0.08386 0.09413 0.12720 Eigenvalues --- 0.14338 0.15036 0.15783 0.15970 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16013 0.16030 Eigenvalues --- 0.16034 0.16062 0.16162 0.16329 0.17206 Eigenvalues --- 0.17864 0.18840 0.19560 0.20278 0.21978 Eigenvalues --- 0.22434 0.22754 0.23047 0.23946 0.23993 Eigenvalues --- 0.24159 0.24394 0.24850 0.24993 0.25032 Eigenvalues --- 0.25129 0.25583 0.25790 0.26083 0.26343 Eigenvalues --- 0.26899 0.28128 0.28565 0.28915 0.30542 Eigenvalues --- 0.31069 0.31795 0.33162 0.34327 0.34440 Eigenvalues --- 0.34546 0.34654 0.34705 0.34860 0.35135 Eigenvalues --- 0.35322 0.35436 0.35474 0.35536 0.35601 Eigenvalues --- 0.35644 0.35663 0.35758 0.35938 0.36124 Eigenvalues --- 0.36267 0.40725 0.41179 0.41385 0.41600 Eigenvalues --- 0.42042 0.42542 0.43993 0.44320 0.45224 Eigenvalues --- 0.45776 0.46195 0.46353 0.46836 0.47110 Eigenvalues --- 0.47183 0.48260 0.48924 0.49818 0.50834 Eigenvalues --- 0.51191 0.53107 0.53763 0.54897 0.59470 Eigenvalues --- 0.62539 0.63699 1.25515 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-2.65476831D-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: 0.81053 0.18947 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 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D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 -0.00000 0.00000 -0.00000 -3.13941 D102 0.00553 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D103 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 -0.00000 -0.00000 -0.00000 -3.13656 D105 3.13987 0.00000 0.00000 -0.00000 0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D108 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D112 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D115 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.511886D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778961 2.571630 2 9 0 -3.577951 -1.141537 1.742134 3 9 0 -7.049223 -1.128227 -1.422032 4 8 0 -0.882561 0.275590 -1.278995 5 7 0 -2.123228 2.064600 0.713498 6 7 0 1.551769 -1.020309 0.239904 7 7 0 -1.800105 2.771370 -0.406071 8 7 0 -3.448402 3.818609 0.736230 9 7 0 8.669036 0.995231 -1.657406 10 6 0 -1.573942 -0.217076 -0.145679 11 6 0 -0.893069 -1.575052 0.259508 12 6 0 -1.444156 0.809581 1.015622 13 6 0 -3.058589 -0.466744 -0.481634 14 6 0 -0.817744 -2.545982 -0.933349 15 6 0 0.480080 -1.401026 0.869801 16 6 0 -3.987631 -0.912018 0.464216 17 6 0 -3.547644 -0.258106 -1.777351 18 6 0 2.666312 -0.991904 1.061875 19 6 0 -5.326999 -1.141930 0.182981 20 6 0 -4.884461 -0.474662 -2.111951 21 6 0 -3.106107 2.705552 1.374912 22 6 0 2.426610 -1.372702 2.361093 23 6 0 -5.751807 -0.913174 -1.120126 24 6 0 3.961479 -0.571615 0.496731 25 6 0 -2.626078 3.808182 -0.345798 26 6 0 5.140292 -0.573725 1.265531 27 6 0 4.034175 -0.154727 -0.844852 28 6 0 6.350454 -0.172433 0.718026 29 6 0 5.239579 0.248539 -1.403882 30 6 0 6.409266 0.242999 -0.624705 31 6 0 7.655323 0.657659 -1.194234 32 1 0 -1.532358 -2.017113 1.027979 33 1 0 -0.385851 1.023952 1.176977 34 1 0 -1.875802 0.421024 1.936866 35 1 0 -0.169072 -2.144313 -1.712798 36 1 0 -1.810877 -2.717460 -1.355360 37 1 0 -0.414378 -3.507618 -0.605150 38 1 0 -1.073540 1.232831 -1.346117 39 1 0 -2.850974 0.076236 -2.536224 40 1 0 -6.007230 -1.485311 0.952567 41 1 0 -5.250236 -0.309633 -3.118748 42 1 0 -3.528020 2.336153 2.298744 43 1 0 3.116161 -1.435535 3.189720 44 1 0 -2.627407 4.577371 -1.105627 45 1 0 5.118941 -0.893841 2.301319 46 1 0 3.130200 -0.150707 -1.441463 47 1 0 7.251159 -0.179596 1.321767 48 1 0 5.281574 0.568374 -2.439298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799379 4.697005 0.000000 4 O 4.664947 4.289592 6.326048 0.000000 5 N 5.154157 3.667919 6.246604 2.951244 0.000000 6 N 2.575284 5.346533 8.760750 3.148392 4.821468 7 N 6.012493 4.804827 6.617573 2.798714 1.362852 8 N 7.242314 5.062773 6.488081 4.816394 2.198443 9 N 9.384058 12.888419 15.862791 9.586141 11.101247 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397301 2.406653 3.868652 12 C 3.741716 2.981235 6.412023 2.421941 1.458592 13 C 5.065701 2.381223 4.152959 2.433504 2.951431 14 C 3.921365 4.092606 6.409382 2.843403 5.066938 15 C 1.766359 4.158836 7.875107 3.047156 4.337304 16 C 5.270366 1.361466 3.602502 3.753753 3.521136 17 C 6.310493 3.628793 3.625523 2.763305 3.691647 18 C 2.552493 6.282990 10.028958 4.436296 5.692388 19 C 6.574145 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043640 3.893274 6.170001 4.229905 1.346974 22 C 1.723820 6.040803 10.206038 5.188229 5.935540 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662822 11.190488 5.228354 6.634777 25 C 7.157126 5.455752 6.714955 4.048446 2.101200 26 C 4.722808 8.749704 12.494588 6.593232 7.747529 27 C 5.000042 8.100046 11.141030 4.954588 6.728110 28 C 6.100674 10.028020 13.603115 7.517003 8.763995 29 C 6.319860 9.464595 12.365697 6.123473 7.873518 30 C 6.794617 10.356804 13.551639 7.321196 8.826804 31 C 8.221954 11.749290 14.814350 8.546850 10.061759 32 H 2.777720 2.336900 6.101514 3.316753 4.136231 33 H 3.335414 3.898493 7.469086 2.615065 2.077556 34 H 3.494959 2.318799 6.359769 3.368894 2.063781 35 H 4.400182 4.956064 6.960852 2.559918 5.236467 36 H 4.789077 3.898789 5.474520 3.134637 5.219755 37 H 3.803977 4.595246 7.095772 3.871166 5.975669 38 H 5.272428 4.631089 6.425663 0.978411 2.456766 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968907 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952770 3.522305 6.184251 4.903528 2.135459 43 H 2.455541 6.855150 11.166814 6.235956 6.770067 44 H 8.088948 6.459039 7.225401 4.645413 3.142838 45 H 4.451577 8.718370 12.727234 7.085496 7.982641 46 H 4.934781 7.491083 10.226269 4.038611 6.095076 47 H 6.796705 10.879874 14.592096 8.551524 9.658444 48 H 7.142981 9.944815 12.488468 6.279218 8.185958 6 7 8 9 10 6 N 0.000000 7 N 5.101879 0.000000 8 N 6.975900 2.262398 0.000000 9 N 7.636601 10.692213 12.670172 0.000000 10 C 3.250219 3.008282 4.536311 10.424663 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595247 2.448780 3.626198 10.462131 1.555470 13 C 4.699197 3.474891 4.472068 11.876742 1.542523 14 C 3.052669 5.432981 7.086316 10.152016 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544998 4.371501 4.769025 12.974210 2.584727 17 C 5.536630 3.756598 4.790360 12.281389 2.561159 18 C 1.385154 6.022124 7.786964 6.883015 4.476416 19 C 6.880078 5.300932 5.333119 14.277376 3.879280 20 C 6.874156 4.791660 5.348512 13.640546 3.859031 21 C 6.071745 2.209496 1.328148 12.279013 3.633384 22 C 2.321416 6.534190 8.006601 7.792517 4.860431 23 C 7.429897 5.449925 5.580457 14.556489 4.346108 24 C 2.464546 6.722086 8.616133 5.408919 5.583840 25 C 6.411847 1.326968 1.359084 11.713779 4.165301 26 C 3.758836 7.883718 9.661181 4.843265 6.870199 27 C 2.843988 6.541665 8.618362 4.844026 5.651876 28 C 4.896415 8.738488 10.580469 3.518798 7.971451 29 C 4.232251 7.544365 9.633612 3.518949 6.944345 30 C 5.093013 8.592685 10.574060 2.595936 8.010789 31 C 6.490432 9.720807 11.705170 1.164516 9.329735 32 H 3.335644 5.005772 6.149146 10.970595 2.149264 33 H 2.968414 2.749477 4.169362 9.488178 2.168208 34 H 4.087220 3.319520 3.931689 11.155363 2.198928 35 H 2.835087 5.341511 7.232439 9.379337 2.853728 36 H 4.090547 5.570325 7.055242 11.122225 2.787721 37 H 3.281243 6.433161 8.042277 10.192708 3.519002 38 H 3.805831 1.943884 4.081958 9.750444 1.947738 39 H 5.319158 3.592441 5.007119 11.589975 2.726087 40 H 7.606746 6.137193 5.892875 15.111514 4.740107 41 H 7.619244 5.362332 5.928731 14.056469 4.728937 42 H 6.427201 3.239001 2.155334 12.892532 4.038886 43 H 3.364692 7.402528 8.758945 7.761294 5.882737 44 H 7.114070 2.106050 2.154574 11.863634 5.001801 45 H 4.121910 8.284740 9.902325 5.642984 7.158246 46 H 2.464681 5.823957 7.985976 5.660257 4.879796 47 H 5.861764 9.675691 11.437180 3.502294 8.946351 48 H 4.859371 7.690083 9.841772 3.502637 7.271569 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830302 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488144 5.952538 4.305197 2.232462 19 C 4.455691 4.424721 2.458307 4.852930 5.853290 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642788 6.244138 4.770300 2.452292 23 C 5.093997 5.107363 2.803640 5.200570 6.560047 24 C 4.962841 5.603377 7.088691 5.365093 3.598228 25 C 5.687611 3.498859 4.298895 6.632547 6.185608 26 C 6.198078 6.732825 8.383655 6.650042 4.749590 27 C 5.245442 5.865437 7.108908 5.409902 4.138223 28 C 7.392307 7.861861 9.489778 7.729414 5.999481 29 C 6.610727 7.130292 8.379842 6.687444 5.526620 30 C 7.577021 8.042880 9.495498 7.752635 6.331795 31 C 8.953958 9.365205 10.796295 9.062243 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265683 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161689 5.108048 3.433496 5.622497 6.488385 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536347 4.482859 5.100821 7.351647 7.021398 45 H 6.385711 6.901369 8.648655 6.959660 4.881139 46 H 4.594426 5.280544 6.270746 4.645620 3.732075 47 H 8.330914 8.756751 10.470225 8.705890 6.895193 48 H 7.071353 7.565057 8.629150 7.012044 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833179 4.349135 6.862215 4.599584 5.043264 22 C 6.704690 7.352601 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852175 1.474276 9.311257 9.223084 25 C 4.978979 4.408324 7.282291 5.663761 5.153867 26 C 9.169271 9.210807 2.517325 10.538450 10.578888 27 C 8.163120 7.639647 2.491490 9.469032 9.013876 28 C 10.367614 10.208162 3.789811 11.729838 11.589799 29 C 9.485678 8.809736 3.773640 10.775161 10.174506 30 C 10.517381 10.035923 4.287102 11.845265 11.413818 31 C 11.864769 11.255448 5.718507 13.178616 12.624205 32 H 2.750896 3.876255 4.322156 3.984879 4.845091 33 H 4.150763 4.513165 3.659593 5.485801 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565012 3.869973 4.131133 5.585961 5.018163 36 H 3.362847 3.040206 5.372690 4.148722 3.879368 37 H 4.544098 4.663769 4.312591 5.509217 5.608112 38 H 4.045938 2.920624 4.973366 5.105834 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758636 4.831678 7.139717 4.450824 5.403225 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869243 4.967886 7.983630 6.454356 5.624058 45 H 9.290045 9.599447 2.749768 10.661452 10.941697 46 H 7.407748 6.687148 2.681326 8.668653 8.049180 47 H 11.295231 11.234982 4.663498 12.666214 12.615497 48 H 9.825483 8.892487 4.640288 11.060890 10.224644 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130313 8.900368 0.000000 24 C 7.839757 2.544290 9.852858 0.000000 25 C 2.099300 7.726479 5.714977 7.955399 0.000000 26 C 8.875174 3.033594 11.155465 1.407359 9.061677 27 C 8.005759 3.787587 9.819188 1.406742 7.766123 28 C 9.906606 4.420053 12.263450 2.432184 9.877001 29 C 9.132857 4.971545 11.056249 2.432801 8.698227 30 C 10.030203 5.233262 12.225951 2.812984 9.717292 31 C 11.251790 6.640946 13.499042 4.244404 10.786698 32 H 4.990051 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880208 6.150010 4.680581 3.884507 34 H 2.654903 4.680617 5.113580 6.093700 4.152867 35 H 6.456106 4.891782 5.747512 4.941340 6.583142 36 H 6.208145 5.794540 4.340704 6.430784 6.653403 37 H 7.054753 4.629004 5.956886 5.383529 7.647210 38 H 3.701922 5.725667 5.151950 5.657166 3.169139 39 H 4.719680 7.344116 3.376254 7.485188 4.333124 40 H 5.114511 8.551391 2.165327 10.020868 6.413970 41 H 5.820791 9.491719 2.147167 9.899293 5.615323 42 H 1.080709 7.015491 5.214597 8.233769 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317291 8.514283 1.081201 45 H 9.025812 2.735238 11.396482 2.167969 9.439363 46 H 7.414965 4.055582 8.920463 2.150531 7.071635 47 H 10.751738 5.077399 13.250588 3.414141 10.781603 48 H 9.458801 5.912897 11.210293 3.415039 8.798299 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753144 5.001370 6.857097 6.237592 7.073158 34 H 7.117991 6.557231 8.337209 7.862506 8.673852 35 H 6.287013 4.730651 7.231973 5.922387 7.082213 36 H 7.731974 6.402566 8.796785 7.649081 8.767493 37 H 6.554505 5.575747 7.657494 6.834758 7.786503 38 H 6.978256 5.316515 7.832697 6.389651 7.582387 39 H 8.873338 7.093614 9.763107 8.171226 9.456943 40 H 11.189110 10.287419 12.429442 11.621093 12.635040 41 H 11.280723 9.560067 12.219479 10.643709 11.936065 42 H 9.201878 8.559992 10.313870 9.743632 10.567758 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617345 8.175415 10.319318 8.984275 10.033919 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391501 3.253423 0.000000 34 H 10.035046 2.624603 1.777895 0.000000 35 H 8.327131 3.063753 4.293681 4.776393 0.000000 36 H 10.051186 2.499672 4.737256 4.548962 1.775327 37 H 9.100364 2.477619 4.869489 4.902228 1.773601 38 H 8.749112 4.050800 2.623461 3.475721 3.515340 39 H 10.607605 4.338709 4.556629 4.591120 3.577914 40 H 13.995229 4.506992 6.160087 4.655282 6.451554 41 H 13.084069 5.825242 6.625251 6.122083 5.582201 42 H 11.835768 4.954638 3.585172 2.555092 6.888365 43 H 6.648647 5.159466 4.729090 5.471394 5.943888 44 H 11.004841 7.017024 4.781385 5.205468 7.182834 45 H 4.589039 6.864614 5.936734 7.126579 6.755730 46 H 4.603403 5.596523 4.538576 6.066305 3.864360 47 H 2.682276 8.978472 7.732620 9.167362 8.254000 48 H 2.681948 8.070714 6.738301 8.390504 6.131558 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744477 2.431736 0.000000 40 H 4.945108 6.147862 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792307 2.498937 4.304749 42 H 6.468389 7.230286 4.530651 5.379826 4.749975 43 H 6.824719 5.582049 6.726633 8.407056 9.393806 44 H 7.344634 8.397323 3.695711 4.728299 7.239854 45 H 8.044829 6.774733 7.494888 9.373496 11.223219 46 H 5.568652 4.953010 4.426590 6.084772 9.539664 47 H 9.784082 8.576083 8.855121 10.816776 13.327644 48 H 7.891418 7.240281 6.482594 8.148002 11.964926 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900399 4.174195 9.359146 0.000000 45 H 11.714873 9.230536 2.256949 10.077070 0.000000 46 H 8.548114 8.031533 4.806126 7.457717 4.302994 47 H 13.267251 11.111894 4.707955 11.229739 2.452758 48 H 10.590163 10.157905 6.355353 8.966756 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366842774 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3180. Iteration 1 A*A^-1 deviation from orthogonality is 4.80D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3180. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000664 -0.000003394 -0.000002410 2 9 0.000000402 -0.000002926 -0.000000836 3 9 -0.000000155 0.000000848 -0.000000242 4 8 -0.000000293 0.000001563 0.000000690 5 7 -0.000000263 -0.000001199 0.000003297 6 7 0.000000120 -0.000000098 -0.000001480 7 7 -0.000000557 0.000000190 0.000004367 8 7 -0.000000565 -0.000001477 0.000005977 9 7 -0.000000494 0.000003510 0.000000049 10 6 -0.000000076 -0.000000063 0.000000115 11 6 0.000000271 -0.000000500 -0.000001860 12 6 0.000000028 -0.000001535 0.000001454 13 6 -0.000000089 0.000000153 -0.000000062 14 6 0.000000218 0.000001135 -0.000003187 15 6 0.000000380 -0.000001150 -0.000001916 16 6 0.000000307 -0.000001206 -0.000000524 17 6 -0.000000181 0.000001851 0.000000518 18 6 0.000000328 -0.000001070 -0.000001715 19 6 0.000000208 -0.000001076 -0.000000472 20 6 -0.000000259 0.000002134 0.000000258 21 6 -0.000000026 -0.000002554 0.000004274 22 6 0.000000594 -0.000002856 -0.000002120 23 6 -0.000000041 0.000000631 -0.000000127 24 6 0.000000175 -0.000000099 -0.000001308 25 6 -0.000000531 0.000000081 0.000005571 26 6 0.000000267 -0.000000973 -0.000001520 27 6 -0.000000145 0.000001731 -0.000000739 28 6 0.000000120 -0.000000066 -0.000001121 29 6 -0.000000331 0.000002677 -0.000000439 30 6 -0.000000204 0.000001771 -0.000000598 31 6 -0.000000149 0.000002808 -0.000000335 32 1 0.000000492 -0.000001641 -0.000002364 33 1 0.000000024 -0.000001687 0.000001588 34 1 0.000000276 -0.000002916 0.000000984 35 1 0.000000018 0.000002275 -0.000002754 36 1 0.000000181 0.000001552 -0.000003255 37 1 0.000000416 0.000000735 -0.000004571 38 1 -0.000000432 0.000001623 0.000001977 39 1 -0.000000459 0.000003002 0.000000707 40 1 0.000000356 -0.000002216 -0.000000881 41 1 -0.000000501 0.000003428 0.000000579 42 1 0.000000019 -0.000003646 0.000003875 43 1 0.000000749 -0.000003878 -0.000002335 44 1 -0.000000895 0.000001133 0.000006767 45 1 0.000000507 -0.000002381 -0.000001948 46 1 -0.000000232 0.000002411 -0.000000601 47 1 0.000000252 -0.000000728 -0.000001337 48 1 -0.000000497 0.000004092 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000029 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= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00237 0.00286 0.00308 0.00534 Eigenvalues --- 0.00717 0.00964 0.01417 0.01429 0.01474 Eigenvalues --- 0.01736 0.01750 0.01920 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02130 Eigenvalues --- 0.02135 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02257 0.02404 Eigenvalues --- 0.02444 0.02622 0.02911 0.03777 0.04437 Eigenvalues --- 0.04796 0.04920 0.05305 0.05505 0.05603 Eigenvalues --- 0.05622 0.05839 0.05921 0.06466 0.07190 Eigenvalues --- 0.07927 0.08293 0.08387 0.09412 0.12705 Eigenvalues --- 0.14269 0.15020 0.15745 0.15966 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16013 0.16029 Eigenvalues --- 0.16035 0.16062 0.16160 0.16317 0.17194 Eigenvalues --- 0.17860 0.18871 0.19472 0.20222 0.21975 Eigenvalues --- 0.22435 0.22753 0.23020 0.23935 0.23993 Eigenvalues --- 0.24158 0.24387 0.24853 0.24991 0.25029 Eigenvalues --- 0.25127 0.25576 0.25783 0.26087 0.26344 Eigenvalues --- 0.26880 0.28159 0.28584 0.28934 0.30495 Eigenvalues --- 0.31044 0.31776 0.33206 0.34302 0.34441 Eigenvalues --- 0.34546 0.34659 0.34705 0.34854 0.35135 Eigenvalues --- 0.35316 0.35436 0.35473 0.35537 0.35602 Eigenvalues --- 0.35646 0.35664 0.35758 0.35937 0.36122 Eigenvalues --- 0.36293 0.40736 0.41195 0.41380 0.41521 Eigenvalues --- 0.42048 0.42549 0.44000 0.44206 0.45222 Eigenvalues --- 0.45787 0.46189 0.46354 0.46836 0.47109 Eigenvalues --- 0.47179 0.48289 0.48938 0.49795 0.50694 Eigenvalues --- 0.51180 0.53066 0.53767 0.54905 0.59478 Eigenvalues --- 0.62565 0.63678 1.25510 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.14126190D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.91921526D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004560 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 -0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 -0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 -0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 -0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 -0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 -0.00000 0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 0.00000 0.00000 0.00000 0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A45 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A55 2.14359 0.00000 0.00000 0.00000 0.00000 2.14359 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A59 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A61 2.08414 0.00000 0.00000 -0.00000 -0.00000 2.08414 A62 2.13039 -0.00000 0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A64 2.08916 -0.00000 0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A66 2.00289 -0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 -0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 -0.00000 0.00000 0.00000 0.00000 2.07520 A74 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A75 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A76 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A77 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A78 2.09223 -0.00000 0.00000 0.00000 0.00000 2.09223 A79 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08924 A82 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A83 2.09757 0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D2 3.11220 -0.00000 0.00000 -0.00000 -0.00000 3.11219 D3 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00333 D4 3.13703 0.00000 0.00000 -0.00001 -0.00001 3.13703 D5 -2.79976 -0.00000 0.00000 0.00000 0.00000 -2.79976 D6 -0.72222 -0.00000 0.00000 0.00000 0.00000 -0.72222 D7 1.40197 0.00000 0.00000 0.00000 0.00000 1.40197 D8 3.12296 0.00000 0.00000 -0.00000 -0.00000 3.12296 D9 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D10 -0.98722 -0.00000 0.00000 -0.00000 -0.00000 -0.98722 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0.00000 0.00000 0.00001 0.00001 0.00554 D103 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.13656 0.00000 0.00000 0.00001 0.00001 -3.13655 D105 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D107 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13729 -0.00000 0.00000 -0.00001 -0.00001 3.13729 D112 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D115 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000299 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-5.310459D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778955 2.571642 2 9 0 -3.577955 -1.141522 1.742141 3 9 0 -7.049222 -1.128234 -1.422031 4 8 0 -0.882559 0.275575 -1.278997 5 7 0 -2.123223 2.064604 0.713481 6 7 0 1.551767 -1.020310 0.239913 7 7 0 -1.800094 2.771366 -0.406091 8 7 0 -3.448396 3.818614 0.736194 9 7 0 8.669025 0.995253 -1.657406 10 6 0 -1.573941 -0.217080 -0.145677 11 6 0 -0.893070 -1.575054 0.259521 12 6 0 -1.444154 0.809586 1.015615 13 6 0 -3.058588 -0.466749 -0.481631 14 6 0 -0.817745 -2.545994 -0.933328 15 6 0 0.480079 -1.401025 0.869812 16 6 0 -3.987633 -0.912014 0.464221 17 6 0 -3.547641 -0.258122 -1.777351 18 6 0 2.666312 -0.991904 1.061882 19 6 0 -5.327000 -1.141926 0.182985 20 6 0 -4.884458 -0.474679 -2.111952 21 6 0 -3.106105 2.705561 1.374885 22 6 0 2.426612 -1.372697 2.361101 23 6 0 -5.751806 -0.913181 -1.120124 24 6 0 3.961477 -0.571614 0.496734 25 6 0 -2.626067 3.808179 -0.345830 26 6 0 5.140307 -0.573806 1.265507 27 6 0 4.034153 -0.154642 -0.844823 28 6 0 6.350467 -0.172508 0.718002 29 6 0 5.239555 0.248631 -1.403854 30 6 0 6.409260 0.243011 -0.624703 31 6 0 7.655315 0.657676 -1.194233 32 1 0 -1.532360 -2.017108 1.027995 33 1 0 -0.385849 1.023956 1.176970 34 1 0 -1.875802 0.421037 1.936863 35 1 0 -0.169073 -2.144331 -1.712780 36 1 0 -1.810879 -2.717475 -1.355338 37 1 0 -0.414380 -3.507628 -0.605122 38 1 0 -1.073535 1.232816 -1.346126 39 1 0 -2.850970 0.076213 -2.536226 40 1 0 -6.007233 -1.485300 0.952573 41 1 0 -5.250231 -0.309658 -3.118751 42 1 0 -3.528023 2.336169 2.298718 43 1 0 3.116163 -1.435520 3.189729 44 1 0 -2.627391 4.577363 -1.105664 45 1 0 5.118972 -0.893997 2.301273 46 1 0 3.130165 -0.150560 -1.441414 47 1 0 7.251186 -0.179736 1.321721 48 1 0 5.281535 0.568532 -2.439250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466816 0.000000 3 F 8.799383 4.697004 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154164 3.667920 6.246607 2.951244 0.000000 6 N 2.575284 5.346535 8.760748 3.148388 4.821463 7 N 6.012497 4.804830 6.617580 2.798715 1.362852 8 N 7.242323 5.062772 6.488081 4.816393 2.198443 9 N 9.384058 12.888416 15.862783 9.586130 11.101226 10 C 3.910523 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741723 2.981236 6.412024 2.421942 1.458592 13 C 5.065705 2.381224 4.152959 2.433503 2.951432 14 C 3.921362 4.092608 6.409382 2.843403 5.066939 15 C 1.766360 4.158839 7.875108 3.047155 4.337304 16 C 5.270372 1.361466 3.602502 3.753753 3.521138 17 C 6.310496 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282994 10.028958 4.436294 5.692386 19 C 6.574150 2.343101 2.354212 4.888738 4.563711 20 C 7.453146 4.123792 2.364176 4.155946 4.696323 21 C 6.043650 3.893272 6.169999 4.229903 1.346974 22 C 1.723820 6.040809 10.206041 5.188230 5.935544 23 C 7.539406 3.601434 1.349327 5.014772 5.039437 24 C 3.997842 7.662824 11.190486 5.228349 6.634771 25 C 7.157132 5.455754 6.714959 4.048445 2.101200 26 C 4.722808 8.749719 12.494593 6.593244 7.747568 27 C 5.000041 8.100032 11.141016 4.954559 6.728049 28 C 6.100674 10.028032 13.603118 7.517011 8.764023 29 C 6.319859 9.464581 12.365683 6.123446 7.873459 30 C 6.794616 10.356802 13.551634 7.321187 8.826788 31 C 8.221953 11.749288 14.814343 8.546840 10.061740 32 H 2.777720 2.336903 6.101515 3.316753 4.136232 33 H 3.335419 3.898494 7.469087 2.615066 2.077556 34 H 3.494967 2.318800 6.359770 3.368894 2.063781 35 H 4.400179 4.956065 6.960850 2.559917 5.236466 36 H 4.789075 3.898790 5.474520 3.134637 5.219756 37 H 3.803972 4.595249 7.095772 3.871166 5.975670 38 H 5.272430 4.631090 6.425664 0.978411 2.456765 39 H 6.527214 4.507306 4.507488 2.344143 3.878648 40 H 6.968913 2.577400 2.617629 5.860279 5.267307 41 H 8.409397 5.207377 2.604860 4.775327 5.486465 42 H 5.952781 3.522301 6.184246 4.903526 2.135459 43 H 2.455542 6.855157 11.166817 6.235955 6.770069 44 H 8.088954 6.459041 7.225408 4.645413 3.142838 45 H 4.451577 8.718397 12.727246 7.085521 7.982718 46 H 4.934779 7.491056 10.226248 4.038555 6.094966 47 H 6.796706 10.879894 14.592104 8.551541 9.658496 48 H 7.142980 9.944792 12.488447 6.279177 8.185865 6 7 8 9 10 6 N 0.000000 7 N 5.101872 0.000000 8 N 6.975894 2.262398 0.000000 9 N 7.636601 10.692185 12.670145 0.000000 10 C 3.250216 3.008284 4.536310 10.424655 0.000000 11 C 2.507060 4.489666 5.987367 10.085373 1.572216 12 C 3.595243 2.448780 3.626198 10.462118 1.555470 13 C 4.699194 3.474896 4.472067 11.876734 1.542523 14 C 3.052670 5.432983 7.086315 10.152021 2.572171 15 C 1.300090 4.923003 6.534171 8.898754 2.579136 16 C 5.544997 4.371505 4.769024 12.974204 2.584728 17 C 5.536627 3.756603 4.790358 12.281379 2.561159 18 C 1.385153 6.022119 7.786964 6.883015 4.476415 19 C 6.880077 5.300937 5.333119 14.277370 3.879280 20 C 6.874152 4.791667 5.348511 13.640536 3.859031 21 C 6.071741 2.209496 1.328148 12.278992 3.633382 22 C 2.321416 6.534191 8.006606 7.792517 4.860433 23 C 7.429895 5.449932 5.580457 14.556482 4.346108 24 C 2.464546 6.722076 8.616127 5.408919 5.583837 25 C 6.411840 1.326968 1.359084 11.713748 4.165302 26 C 3.758834 7.883754 9.661229 4.843266 6.870212 27 C 2.843989 6.541593 8.618289 4.844026 5.651851 28 C 4.896413 8.738514 10.580505 3.518798 7.971460 29 C 4.232252 7.544294 9.633539 3.518949 6.944323 30 C 5.093013 8.592663 10.574041 2.595936 8.010783 31 C 6.490432 9.720782 11.705147 1.164516 9.329728 32 H 3.335644 5.005774 6.149146 10.970595 2.149264 33 H 2.968409 2.749475 4.169363 9.488164 2.168208 34 H 4.087218 3.319520 3.931690 11.155352 2.198928 35 H 2.835087 5.341511 7.232437 9.379341 2.853727 36 H 4.090548 5.570328 7.055241 11.122230 2.787722 37 H 3.281245 6.433162 8.042276 10.192718 3.519002 38 H 3.805825 1.943885 4.081957 9.750426 1.947738 39 H 5.319153 3.592445 5.007117 11.589963 2.726086 40 H 7.606746 6.137198 5.892875 15.111509 4.740107 41 H 7.619240 5.362339 5.928730 14.056458 4.728937 42 H 6.427199 3.239001 2.155334 12.892515 4.038884 43 H 3.364692 7.402526 8.758949 7.761291 5.882738 44 H 7.114062 2.106051 2.154574 11.863598 5.001802 45 H 4.121906 8.284816 9.902422 5.642985 7.158272 46 H 2.464684 5.823830 7.985849 5.660257 4.879751 47 H 5.861762 9.675743 11.437250 3.502294 8.946369 48 H 4.859372 7.689973 9.841655 3.502637 7.271534 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171411 3.120453 1.398578 3.830303 4.512658 17 C 3.595817 3.655860 1.400566 3.660473 4.953405 18 C 3.695002 4.488143 5.952537 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852931 5.853292 20 C 4.771361 4.823557 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675929 6.176023 5.475387 22 C 3.934193 4.642792 6.244140 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200569 6.560047 24 C 4.962841 5.603373 7.088689 5.365093 3.598228 25 C 5.687612 3.498859 4.298898 6.632548 6.185607 26 C 6.198076 6.732856 8.383665 6.650022 4.749589 27 C 5.245443 5.865391 7.108889 5.409928 4.138223 28 C 7.392305 7.861883 9.489785 7.729398 5.999480 29 C 6.610728 7.130250 8.379823 6.687466 5.526621 30 C 7.577020 8.042870 9.495492 7.752638 6.331794 31 C 8.953958 9.365192 10.796288 9.062247 7.744840 32 H 1.093004 2.828097 2.648011 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169464 2.593204 34 H 2.786327 1.089030 2.834830 4.261543 3.163650 35 H 2.176745 4.218482 3.560801 1.090713 2.764721 36 H 2.180657 4.265684 2.717703 1.092617 3.454391 37 H 2.170620 4.724992 4.031629 1.093235 2.722730 38 H 3.239569 2.427818 2.752509 3.809887 3.776403 39 H 3.791603 3.890056 2.135245 3.685003 4.987906 40 H 5.161690 5.108049 3.433496 5.622498 6.488387 41 H 5.656748 5.729913 3.432546 5.424408 7.066552 42 H 5.137992 2.884323 3.975809 6.451917 5.663326 43 H 4.967850 5.528450 7.248790 5.805892 3.511715 44 H 6.536348 4.482859 5.100825 7.351648 7.021396 45 H 6.385705 6.901429 8.648675 6.959623 4.881136 46 H 4.594430 5.280461 6.270712 4.645670 3.732076 47 H 8.330912 8.756791 10.470239 8.705865 6.895191 48 H 7.071356 7.564991 8.629121 7.012082 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871163 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207001 2.430596 0.000000 21 C 3.833177 4.349133 6.862216 4.599582 5.043262 22 C 6.704693 7.352602 1.374930 8.057043 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852171 1.474276 9.311256 9.223080 25 C 4.978982 4.408327 7.282288 5.663764 5.153870 26 C 9.169282 9.210813 2.517324 10.538460 10.578893 27 C 8.163103 7.639627 2.491490 9.469018 9.013860 28 C 10.367622 10.208166 3.789811 11.729844 11.589801 29 C 9.485662 8.809716 3.773640 10.775147 10.174489 30 C 10.517377 10.035915 4.287102 11.845261 11.413810 31 C 11.864764 11.255439 5.718507 13.178611 12.624196 32 H 2.750898 3.876255 4.322156 3.984881 4.845092 33 H 4.150764 4.513165 3.659593 5.485802 5.770650 34 H 2.899229 4.129368 4.836610 4.174890 5.123203 35 H 4.565012 3.869970 4.131131 5.585960 5.018160 36 H 3.362847 3.040206 5.372688 4.148722 3.879367 37 H 4.544100 4.663768 4.312589 5.509219 5.608112 38 H 4.045938 2.920625 4.973362 5.105835 4.245605 39 H 3.357272 1.083061 6.672904 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978574 3.405881 1.083820 42 H 3.758631 4.831673 7.139721 4.450819 5.403220 43 H 7.626688 8.394309 2.219661 8.967369 9.645775 44 H 5.869247 4.967890 7.983626 6.454361 5.624063 45 H 9.290066 9.599462 2.749767 10.661470 10.941709 46 H 7.407719 6.687115 2.681326 8.668629 8.049153 47 H 11.295246 11.234992 4.663497 12.666226 12.615505 48 H 9.825458 8.892458 4.640288 11.060868 10.224619 21 22 23 24 25 21 C 0.000000 22 C 6.943757 0.000000 23 C 5.130311 8.900370 0.000000 24 C 7.839754 2.544290 9.852855 0.000000 25 C 2.099300 7.726481 5.714981 7.955390 0.000000 26 C 8.875220 3.033594 11.155471 1.407359 9.061720 27 C 8.005695 3.787585 9.819173 1.406742 7.766046 28 C 9.906641 4.420053 12.263454 2.432184 9.877032 29 C 9.132795 4.971543 11.056234 2.432801 8.698150 30 C 10.030188 5.233261 12.225945 2.812983 9.717269 31 C 11.251771 6.640945 13.499035 4.244404 10.786671 32 H 4.990051 4.226807 4.861769 5.705606 6.084206 33 H 3.204179 3.880212 6.150011 4.680577 3.884507 34 H 2.654903 4.680622 5.113581 6.093698 4.152868 35 H 6.456104 4.891779 5.747510 4.941339 6.583140 36 H 6.208143 5.794538 4.340703 6.430784 6.653404 37 H 7.054752 4.629000 5.956886 5.383529 7.647210 38 H 3.701921 5.725666 5.151951 5.657159 3.169139 39 H 4.719677 7.344114 3.376254 7.485182 4.333126 40 H 5.114509 8.551396 2.165327 10.020868 6.413973 41 H 5.820788 9.491719 2.147167 9.899288 5.615327 42 H 1.080709 7.015500 5.214591 8.233769 3.158159 43 H 7.691478 1.079839 9.873629 2.951797 8.542234 44 H 3.144191 8.541933 6.317297 8.514272 1.081201 45 H 9.025902 2.735240 11.396496 2.167968 9.439451 46 H 7.414852 4.055580 8.920438 2.150531 7.071501 47 H 10.751802 5.077400 13.250598 3.414141 10.781666 48 H 9.458701 5.912895 11.210271 3.415039 8.798175 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794290 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727567 2.459365 2.459096 1.431421 32 H 6.831107 6.161355 8.101704 7.543626 8.420741 33 H 5.753180 5.001315 6.857122 6.237543 7.073146 34 H 7.118021 6.557191 8.337231 7.862469 8.673844 35 H 6.286991 4.730679 7.231956 5.922411 7.082215 36 H 7.731955 6.402588 8.796770 7.649101 8.767496 37 H 6.554472 5.575789 7.657469 6.834795 7.786510 38 H 6.978277 5.316467 7.832711 6.389605 7.582373 39 H 8.873342 7.093592 9.763109 8.171204 9.456933 40 H 11.189120 10.287406 12.429449 11.621080 12.635037 41 H 11.280726 9.560050 12.219479 10.643691 11.936056 42 H 9.201925 8.559935 10.313907 9.743576 10.567747 43 H 2.922727 4.331393 4.262083 5.333494 5.311482 44 H 9.617387 8.175333 10.319349 8.984191 10.033892 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402114 47 H 2.148083 3.878640 1.084354 3.414516 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391488 3.253422 0.000000 34 H 10.035036 2.624604 1.777895 0.000000 35 H 8.327135 3.063753 4.293680 4.776392 0.000000 36 H 10.051190 2.499673 4.737256 4.548962 1.775327 37 H 9.100372 2.477620 4.869488 4.902229 1.773601 38 H 8.749095 4.050800 2.623461 3.475720 3.515339 39 H 10.607594 4.338709 4.556628 4.591119 3.577911 40 H 13.995226 4.506995 6.160088 4.655284 6.451554 41 H 13.084059 5.825243 6.625251 6.122084 5.582199 42 H 11.835754 4.954637 3.585175 2.555093 6.888362 43 H 6.648645 5.159468 4.729092 5.471398 5.943886 44 H 11.004809 7.017026 4.781384 5.205468 7.182833 45 H 4.589040 6.864607 5.936805 7.126638 6.755692 46 H 4.603403 5.596528 4.538477 6.066233 3.864419 47 H 2.682276 8.978468 7.732666 9.167401 8.253973 48 H 2.681948 8.070718 6.738226 8.390447 6.131599 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206396 4.744475 2.431737 0.000000 40 H 4.945109 6.147864 6.083876 4.957019 0.000000 41 H 4.553718 6.319082 4.792308 2.498937 4.304749 42 H 6.468386 7.230284 4.530649 5.379822 4.749969 43 H 6.824719 5.582047 6.726631 8.407054 9.393812 44 H 7.344637 8.397323 3.695712 4.728303 7.239859 45 H 8.044794 6.774672 7.494931 9.373509 11.223238 46 H 5.568696 4.953089 4.426500 6.084736 9.539641 47 H 9.784058 8.576042 8.855150 10.816784 13.327657 48 H 7.891454 7.240342 6.482523 8.147970 11.964906 41 42 43 44 45 41 H 0.000000 42 H 6.270196 0.000000 43 H 10.538550 7.691862 0.000000 44 H 5.900405 4.174195 9.359144 0.000000 45 H 11.714882 9.230628 2.256954 10.077159 0.000000 46 H 8.548088 8.031430 4.806121 7.457576 4.302994 47 H 13.267256 11.111959 4.707957 11.229803 2.452759 48 H 10.590138 10.157814 6.355349 8.966621 4.963666 46 47 48 46 H 0.000000 47 H 4.961712 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690226 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1369866968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000002 -0.000001 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3250 500. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2780. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3403 679. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000722 -0.000003362 -0.000002409 2 9 0.000000512 -0.000002920 -0.000000827 3 9 0.000000061 0.000000877 -0.000000186 4 8 -0.000000219 0.000001612 0.000000615 5 7 -0.000000089 -0.000001440 0.000003238 6 7 0.000000317 -0.000000104 -0.000001569 7 7 -0.000000491 0.000000415 0.000003907 8 7 -0.000000330 -0.000001644 0.000005796 9 7 -0.000000394 0.000003542 0.000000005 10 6 0.000000101 -0.000000017 0.000000046 11 6 0.000000288 -0.000000551 -0.000001887 12 6 0.000000080 -0.000001752 0.000001516 13 6 0.000000129 0.000000224 0.000000120 14 6 0.000000207 0.000001132 -0.000003182 15 6 0.000000270 -0.000001161 -0.000001760 16 6 0.000000030 -0.000001331 -0.000000230 17 6 -0.000000415 0.000001889 0.000000109 18 6 0.000000325 -0.000001012 -0.000001616 19 6 0.000000155 -0.000001049 -0.000000635 20 6 -0.000000353 0.000002093 0.000000357 21 6 -0.000000476 -0.000002018 0.000004423 22 6 0.000000577 -0.000002901 -0.000002218 23 6 -0.000000124 0.000000637 -0.000000173 24 6 0.000000109 -0.000000100 -0.000001314 25 6 -0.000000684 0.000000015 0.000005933 26 6 0.000000245 -0.000000956 -0.000001518 27 6 -0.000000110 0.000001705 -0.000000723 28 6 0.000000161 -0.000000021 -0.000001153 29 6 -0.000000288 0.000002660 -0.000000445 30 6 -0.000000155 0.000001794 -0.000000625 31 6 -0.000000372 0.000002729 -0.000000230 32 1 0.000000409 -0.000001647 -0.000002334 33 1 0.000000059 -0.000001666 0.000001576 34 1 0.000000208 -0.000002952 0.000001064 35 1 0.000000026 0.000002283 -0.000002760 36 1 0.000000140 0.000001546 -0.000003269 37 1 0.000000410 0.000000746 -0.000004559 38 1 -0.000000456 0.000001677 0.000002003 39 1 -0.000000433 0.000003005 0.000000693 40 1 0.000000392 -0.000002206 -0.000000890 41 1 -0.000000460 0.000003431 0.000000608 42 1 0.000000031 -0.000003723 0.000003919 43 1 0.000000676 -0.000003913 -0.000002347 44 1 -0.000000870 0.000001023 0.000006817 45 1 0.000000566 -0.000002342 -0.000001962 46 1 -0.000000225 0.000002398 -0.000000601 47 1 0.000000235 -0.000000718 -0.000001335 48 1 -0.000000499 0.000004076 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006817 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000048 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= 5.32D-11 DEPred=-5.31D-12 R=-1.00D+01 Trust test=-1.00D+01 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00238 0.00294 0.00323 0.00535 Eigenvalues --- 0.00714 0.00963 0.01419 0.01426 0.01472 Eigenvalues --- 0.01740 0.01751 0.01920 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02130 Eigenvalues --- 0.02135 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02257 0.02405 Eigenvalues --- 0.02445 0.02633 0.02910 0.03777 0.04521 Eigenvalues --- 0.04802 0.04934 0.05302 0.05506 0.05620 Eigenvalues --- 0.05636 0.05848 0.05914 0.06481 0.07192 Eigenvalues --- 0.07931 0.08305 0.08394 0.09415 0.12713 Eigenvalues --- 0.14358 0.15039 0.15761 0.15973 0.16001 Eigenvalues --- 0.16002 0.16003 0.16004 0.16014 0.16032 Eigenvalues --- 0.16038 0.16070 0.16160 0.16362 0.17183 Eigenvalues --- 0.17861 0.18858 0.19609 0.20252 0.21973 Eigenvalues --- 0.22437 0.22748 0.23055 0.23963 0.23999 Eigenvalues --- 0.24161 0.24386 0.24857 0.24993 0.25052 Eigenvalues --- 0.25136 0.25608 0.25802 0.26098 0.26346 Eigenvalues --- 0.27094 0.28188 0.28578 0.28895 0.30574 Eigenvalues --- 0.31091 0.31808 0.33175 0.34355 0.34442 Eigenvalues --- 0.34547 0.34658 0.34712 0.34870 0.35142 Eigenvalues --- 0.35327 0.35436 0.35478 0.35537 0.35607 Eigenvalues --- 0.35647 0.35667 0.35758 0.35949 0.36121 Eigenvalues --- 0.36293 0.40744 0.41204 0.41402 0.41595 Eigenvalues --- 0.42058 0.42550 0.43978 0.44559 0.45294 Eigenvalues --- 0.45773 0.46210 0.46370 0.46866 0.47129 Eigenvalues --- 0.47194 0.48259 0.48934 0.49880 0.50877 Eigenvalues --- 0.51200 0.53162 0.53763 0.54913 0.59515 Eigenvalues --- 0.62589 0.63722 1.25568 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-2.52169007D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.24233 0.75767 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003468 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 -0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06115 0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 -0.00000 0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 -0.00000 0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R43 2.62209 0.00000 -0.00000 0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 0.00000 0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 0.00000 -0.00000 2.65593 R50 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 -0.00000 0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 -0.00000 0.00000 1.55801 A2 1.87548 -0.00000 -0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 0.00000 1.90669 A5 2.27502 -0.00000 -0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 0.00000 1.87060 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 0.00000 0.00000 -0.00000 0.00000 1.93043 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 -0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 -0.00000 0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 0.00000 1.97983 A17 1.85171 -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 0.000228 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.976886D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778959 2.571634 2 9 0 -3.577954 -1.141535 1.742135 3 9 0 -7.049222 -1.128228 -1.422036 4 8 0 -0.882560 0.275586 -1.278994 5 7 0 -2.123227 2.064601 0.713495 6 7 0 1.551768 -1.020309 0.239907 7 7 0 -1.800100 2.771369 -0.406074 8 7 0 -3.448400 3.818611 0.736221 9 7 0 8.669033 0.995236 -1.657409 10 6 0 -1.573942 -0.217077 -0.145677 11 6 0 -0.893069 -1.575053 0.259512 12 6 0 -1.444156 0.809582 1.015622 13 6 0 -3.058588 -0.466745 -0.481633 14 6 0 -0.817744 -2.545985 -0.933342 15 6 0 0.480079 -1.401026 0.869805 16 6 0 -3.987632 -0.912018 0.464216 17 6 0 -3.547641 -0.258109 -1.777351 18 6 0 2.666312 -0.991904 1.061877 19 6 0 -5.326999 -1.141930 0.182979 20 6 0 -4.884459 -0.474665 -2.111953 21 6 0 -3.106108 2.705554 1.374905 22 6 0 2.426611 -1.372700 2.361096 23 6 0 -5.751806 -0.913176 -1.120128 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626074 3.808182 -0.345804 26 6 0 5.140296 -0.573744 1.265525 27 6 0 4.034169 -0.154706 -0.844845 28 6 0 6.350457 -0.172450 0.718019 29 6 0 5.239572 0.248561 -1.403876 30 6 0 6.409264 0.243002 -0.624706 31 6 0 7.655321 0.657662 -1.194236 32 1 0 -1.532359 -2.017112 1.027984 33 1 0 -0.385851 1.023952 1.176978 34 1 0 -1.875804 0.421027 1.936867 35 1 0 -0.169073 -2.144317 -1.712792 36 1 0 -1.810878 -2.717465 -1.355353 37 1 0 -0.414378 -3.507621 -0.605142 38 1 0 -1.073539 1.232827 -1.346117 39 1 0 -2.850971 0.076231 -2.536224 40 1 0 -6.007232 -1.485310 0.952565 41 1 0 -5.250232 -0.309638 -3.118751 42 1 0 -3.528023 2.336156 2.298736 43 1 0 3.116162 -1.435530 3.189723 44 1 0 -2.627399 4.577371 -1.105634 45 1 0 5.118949 -0.893878 2.301307 46 1 0 3.130191 -0.150672 -1.441451 47 1 0 7.251166 -0.179629 1.321754 48 1 0 5.281563 0.568411 -2.439288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466812 0.000000 3 F 8.799382 4.697004 0.000000 4 O 4.664947 4.289592 6.326047 0.000000 5 N 5.154158 3.667921 6.246606 2.951244 0.000000 6 N 2.575284 5.346535 8.760749 3.148390 4.821467 7 N 6.012493 4.804829 6.617576 2.798715 1.362852 8 N 7.242316 5.062775 6.488082 4.816394 2.198443 9 N 9.384058 12.888420 15.862787 9.586137 11.101243 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741718 2.981237 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433503 2.951432 14 C 3.921364 4.092605 6.409381 2.843403 5.066939 15 C 1.766359 4.158838 7.875108 3.047155 4.337304 16 C 5.270369 1.361466 3.602502 3.753753 3.521138 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282993 10.028958 4.436294 5.692387 19 C 6.574148 2.343101 2.354212 4.888738 4.563710 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043643 3.893275 6.170001 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188228 5.935541 23 C 7.539404 3.601434 1.349327 5.014772 5.039436 24 C 3.997843 7.662825 11.190487 5.228351 6.634776 25 C 7.157126 5.455755 6.714958 4.048446 2.101200 26 C 4.722808 8.749710 12.494589 6.593234 7.747539 27 C 5.000042 8.100044 11.141025 4.954580 6.728095 28 C 6.100675 10.028025 13.603115 7.517003 8.764002 29 C 6.319860 9.464593 12.365691 6.123465 7.873504 30 C 6.794617 10.356805 13.551636 7.321192 8.826800 31 C 8.221954 11.749292 14.814346 8.546846 10.061754 32 H 2.777720 2.336901 6.101516 3.316753 4.136232 33 H 3.335414 3.898494 7.469087 2.615066 2.077556 34 H 3.494962 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956064 6.960850 2.559918 5.236467 36 H 4.789077 3.898787 5.474519 3.134638 5.219755 37 H 3.803976 4.595246 7.095772 3.871166 5.975670 38 H 5.272428 4.631090 6.425662 0.978411 2.456765 39 H 6.527213 4.507307 4.507487 2.344144 3.878647 40 H 6.968911 2.577400 2.617629 5.860279 5.267307 41 H 8.409396 5.207377 2.604860 4.775327 5.486464 42 H 5.952774 3.522305 6.184250 4.903527 2.135459 43 H 2.455541 6.855154 11.166816 6.235954 6.770067 44 H 8.088949 6.459042 7.225405 4.645413 3.142838 45 H 4.451578 8.718379 12.727238 7.085500 7.982660 46 H 4.934780 7.491077 10.226262 4.038596 6.095049 47 H 6.796706 10.879882 14.592097 8.551527 9.658457 48 H 7.142981 9.944810 12.488460 6.279207 8.185935 6 7 8 9 10 6 N 0.000000 7 N 5.101876 0.000000 8 N 6.975898 2.262398 0.000000 9 N 7.636601 10.692204 12.670165 0.000000 10 C 3.250218 3.008283 4.536311 10.424661 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595246 2.448780 3.626198 10.462129 1.555470 13 C 4.699196 3.474894 4.472069 11.876739 1.542523 14 C 3.052669 5.432982 7.086316 10.152017 2.572171 15 C 1.300090 4.923004 6.534172 8.898755 2.579136 16 C 5.544998 4.371504 4.769026 12.974208 2.584728 17 C 5.536629 3.756600 4.790359 12.281384 2.561159 18 C 1.385153 6.022121 7.786964 6.883015 4.476415 19 C 6.880078 5.300935 5.333121 14.277374 3.879280 20 C 6.874154 4.791663 5.348512 13.640541 3.859031 21 C 6.071745 2.209496 1.328148 12.279008 3.633383 22 C 2.321416 6.534189 8.006602 7.792518 4.860431 23 C 7.429897 5.449929 5.580458 14.556486 4.346108 24 C 2.464546 6.722082 8.616131 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713769 4.165302 26 C 3.758835 7.883725 9.661192 4.843266 6.870202 27 C 2.843988 6.541646 8.618344 4.844026 5.651869 28 C 4.896414 8.738492 10.580477 3.518798 7.971453 29 C 4.232251 7.544346 9.633594 3.518949 6.944339 30 C 5.093013 8.592678 10.574055 2.595936 8.010787 31 C 6.490432 9.720799 11.705164 1.164516 9.329733 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968413 2.749476 4.169363 9.488177 2.168208 34 H 4.087221 3.319520 3.931689 11.155363 2.198928 35 H 2.835087 5.341511 7.232438 9.379337 2.853728 36 H 4.090547 5.570327 7.055242 11.122226 2.787722 37 H 3.281243 6.433162 8.042277 10.192710 3.519002 38 H 3.805829 1.943884 4.081957 9.750438 1.947738 39 H 5.319156 3.592442 5.007117 11.589969 2.726087 40 H 7.606747 6.137196 5.892877 15.111513 4.740107 41 H 7.619241 5.362335 5.928731 14.056463 4.728937 42 H 6.427202 3.239001 2.155334 12.892530 4.038885 43 H 3.364692 7.402526 8.758946 7.761294 5.882737 44 H 7.114067 2.106051 2.154574 11.863622 5.001802 45 H 4.121909 8.284757 9.902349 5.642985 7.158252 46 H 2.464681 5.823925 7.985945 5.660257 4.879785 47 H 5.861763 9.675702 11.437197 3.502294 8.946355 48 H 4.859371 7.690055 9.841743 3.502637 7.271560 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120453 1.398578 3.830302 4.512658 17 C 3.595818 3.655860 1.400566 3.660473 4.953406 18 C 3.695003 4.488144 5.952537 4.305197 2.232462 19 C 4.455692 4.424722 2.458307 4.852930 5.853292 20 C 4.771362 4.823556 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675931 6.176024 5.475387 22 C 3.934193 4.642789 6.244139 4.770300 2.452292 23 C 5.093998 5.107364 2.803640 5.200569 6.560047 24 C 4.962841 5.603377 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185607 26 C 6.198078 6.732833 8.383657 6.650037 4.749590 27 C 5.245442 5.865427 7.108902 5.409908 4.138223 28 C 7.392306 7.861867 9.489779 7.729409 5.999481 29 C 6.610727 7.130283 8.379836 6.687448 5.526620 30 C 7.577020 8.042879 9.495496 7.752635 6.331795 31 C 8.953958 9.365203 10.796293 9.062243 7.744840 32 H 1.093004 2.828097 2.648011 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089030 2.834829 4.261543 3.163651 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776403 39 H 3.791604 3.890056 2.135245 3.685005 4.987907 40 H 5.161690 5.108049 3.433496 5.622496 6.488387 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137993 2.884323 3.975812 6.451918 5.663326 43 H 4.967850 5.528449 7.248789 5.805893 3.511715 44 H 6.536348 4.482859 5.100824 7.351648 7.021397 45 H 6.385710 6.901385 8.648660 6.959651 4.881138 46 H 4.594427 5.280525 6.270737 4.645631 3.732075 47 H 8.330914 8.756762 10.470228 8.705883 6.895193 48 H 7.071353 7.565042 8.629142 7.012053 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349134 6.862216 4.599584 5.043263 22 C 6.704692 7.352601 1.374930 8.057041 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852172 1.474276 9.311257 9.223082 25 C 4.978982 4.408326 7.282289 5.663764 5.153869 26 C 9.169274 9.210807 2.517325 10.538453 10.578888 27 C 8.163115 7.639640 2.491490 9.469028 9.013870 28 C 10.367616 10.208162 3.789811 11.729840 11.589798 29 C 9.485674 8.809728 3.773640 10.775157 10.174499 30 C 10.517380 10.035919 4.287102 11.845264 11.413813 31 C 11.864768 11.255444 5.718507 13.178615 12.624201 32 H 2.750897 3.876256 4.322156 3.984881 4.845093 33 H 4.150763 4.513165 3.659594 5.485802 5.770649 34 H 2.899228 4.129368 4.836610 4.174889 5.123203 35 H 4.565011 3.869971 4.131132 5.585959 5.018161 36 H 3.362845 3.040207 5.372689 4.148721 3.879368 37 H 4.544098 4.663769 4.312590 5.509217 5.608113 38 H 4.045938 2.920623 4.973364 5.105834 4.245604 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758635 4.831675 7.139719 4.450823 5.403223 43 H 7.626686 8.394309 2.219661 8.967367 9.645774 44 H 5.869246 4.967888 7.983627 6.454360 5.624061 45 H 9.290052 9.599450 2.749768 10.661458 10.941699 46 H 7.407741 6.687138 2.681326 8.668646 8.049171 47 H 11.295236 11.234983 4.663498 12.666218 12.615498 48 H 9.825476 8.892477 4.640288 11.060883 10.224635 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839757 2.544290 9.852856 0.000000 25 C 2.099300 7.726478 5.714980 7.955395 0.000000 26 C 8.875186 3.033594 11.155466 1.407359 9.061686 27 C 8.005743 3.787586 9.819183 1.406742 7.766103 28 C 9.906615 4.420053 12.263451 2.432184 9.877006 29 C 9.132842 4.971544 11.056244 2.432801 8.698206 30 C 10.030200 5.233262 12.225948 2.812984 9.717285 31 C 11.251786 6.640946 13.499039 4.244404 10.786690 32 H 4.990051 4.226806 4.861769 5.705606 6.084206 33 H 3.204178 3.880209 6.150010 4.680581 3.884507 34 H 2.654903 4.680620 5.113580 6.093701 4.152868 35 H 6.456105 4.891782 5.747510 4.941340 6.583142 36 H 6.208144 5.794540 4.340703 6.430784 6.653404 37 H 7.054753 4.629003 5.956886 5.383528 7.647210 38 H 3.701921 5.725666 5.151949 5.657163 3.169139 39 H 4.719678 7.344114 3.376254 7.485185 4.333125 40 H 5.114512 8.551394 2.165327 10.020869 6.413973 41 H 5.820790 9.491719 2.147167 9.899290 5.615325 42 H 1.080709 7.015495 5.214595 8.233771 3.158159 43 H 7.691474 1.079839 9.873627 2.951798 8.542232 44 H 3.144191 8.541930 6.317295 8.514278 1.081201 45 H 9.025835 2.735239 11.396486 2.167968 9.439382 46 H 7.414938 4.055582 8.920455 2.150531 7.071601 47 H 10.751755 5.077399 13.250590 3.414141 10.781616 48 H 9.458777 5.912897 11.210285 3.415039 8.798267 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753153 5.001358 6.857104 6.237582 7.073157 34 H 7.118000 6.557223 8.337217 7.862499 8.673852 35 H 6.287007 4.730657 7.231969 5.922392 7.082213 36 H 7.731969 6.402571 8.796781 7.649085 8.767493 37 H 6.554496 5.575756 7.657487 6.834766 7.786504 38 H 6.978260 5.316502 7.832699 6.389639 7.582383 39 H 8.873337 7.093606 9.763105 8.171218 9.456938 40 H 11.189114 10.287416 12.429445 11.621090 12.635040 41 H 11.280722 9.560060 12.219477 10.643701 11.936060 42 H 9.201891 8.559980 10.313882 9.743620 10.567757 43 H 2.922727 4.331395 4.262084 5.333496 5.311484 44 H 9.617352 8.175393 10.319323 8.984252 10.033909 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391500 3.253421 0.000000 34 H 10.035046 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293681 4.776393 0.000000 36 H 10.051187 2.499672 4.737256 4.548961 1.775327 37 H 9.100365 2.477619 4.869489 4.902229 1.773601 38 H 8.749107 4.050800 2.623462 3.475720 3.515340 39 H 10.607599 4.338710 4.556628 4.591119 3.577912 40 H 13.995229 4.506994 6.160088 4.655283 6.451552 41 H 13.084063 5.825243 6.625251 6.122083 5.582199 42 H 11.835767 4.954638 3.585173 2.555093 6.888364 43 H 6.648647 5.159467 4.729090 5.471396 5.943887 44 H 11.004830 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864612 5.936751 7.126596 6.755721 46 H 4.603403 5.596524 4.538553 6.066289 3.864374 47 H 2.682276 8.978471 7.732632 9.167374 8.253993 48 H 2.681948 8.070715 6.738285 8.390492 6.131567 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744477 2.431735 0.000000 40 H 4.945107 6.147862 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468388 7.230285 4.530650 5.379824 4.749974 43 H 6.824719 5.582049 6.726631 8.407055 9.393810 44 H 7.344637 8.397324 3.695712 4.728301 7.239858 45 H 8.044820 6.774718 7.494897 9.373497 11.223226 46 H 5.568662 4.953028 4.426567 6.084760 9.539658 47 H 9.784076 8.576072 8.855127 10.816775 13.327649 48 H 7.891426 7.240295 6.482576 8.147990 11.964921 41 42 43 44 45 41 H 0.000000 42 H 6.270199 0.000000 43 H 10.538549 7.691857 0.000000 44 H 5.900402 4.174195 9.359143 0.000000 45 H 11.714874 9.230561 2.256951 10.077089 0.000000 46 H 8.548104 8.031509 4.806125 7.457680 4.302994 47 H 13.267250 11.111912 4.707956 11.229751 2.452759 48 H 10.590153 10.157884 6.355352 8.966720 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367051393 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3153. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1349 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3153. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 3457 3154. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000699 -0.000003401 -0.000002410 2 9 0.000000471 -0.000002917 -0.000000824 3 9 -0.000000085 0.000000852 -0.000000221 4 8 -0.000000254 0.000001616 0.000000629 5 7 -0.000000166 -0.000001380 0.000003288 6 7 0.000000206 -0.000000126 -0.000001522 7 7 -0.000000476 0.000000227 0.000004188 8 7 -0.000000415 -0.000001515 0.000005806 9 7 -0.000000402 0.000003549 0.000000009 10 6 -0.000000005 -0.000000060 0.000000100 11 6 0.000000256 -0.000000498 -0.000001847 12 6 0.000000021 -0.000001599 0.000001469 13 6 -0.000000035 0.000000177 0.000000028 14 6 0.000000206 0.000001121 -0.000003189 15 6 0.000000335 -0.000001111 -0.000001852 16 6 0.000000197 -0.000001247 -0.000000452 17 6 -0.000000281 0.000001859 0.000000367 18 6 0.000000296 -0.000001061 -0.000001640 19 6 0.000000196 -0.000001063 -0.000000532 20 6 -0.000000303 0.000002114 0.000000306 21 6 -0.000000173 -0.000002317 0.000004298 22 6 0.000000600 -0.000002856 -0.000002165 23 6 -0.000000045 0.000000649 -0.000000151 24 6 0.000000154 -0.000000102 -0.000001316 25 6 -0.000000742 0.000000109 0.000005822 26 6 0.000000304 -0.000000967 -0.000001530 27 6 -0.000000116 0.000001744 -0.000000766 28 6 0.000000145 -0.000000038 -0.000001205 29 6 -0.000000266 0.000002680 -0.000000396 30 6 -0.000000140 0.000001791 -0.000000607 31 6 -0.000000404 0.000002714 -0.000000223 32 1 0.000000457 -0.000001647 -0.000002358 33 1 0.000000028 -0.000001674 0.000001579 34 1 0.000000248 -0.000002933 0.000001020 35 1 0.000000029 0.000002286 -0.000002762 36 1 0.000000163 0.000001548 -0.000003262 37 1 0.000000413 0.000000739 -0.000004564 38 1 -0.000000409 0.000001646 0.000001976 39 1 -0.000000452 0.000002992 0.000000706 40 1 0.000000370 -0.000002212 -0.000000883 41 1 -0.000000488 0.000003428 0.000000588 42 1 0.000000016 -0.000003679 0.000003912 43 1 0.000000732 -0.000003886 -0.000002347 44 1 -0.000000877 0.000001061 0.000006795 45 1 0.000000509 -0.000002384 -0.000001940 46 1 -0.000000232 0.000002413 -0.000000599 47 1 0.000000224 -0.000000733 -0.000001340 48 1 -0.000000509 0.000004090 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006795 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000017 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 52 DE= -4.55D-11 DEPred=-1.98D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00238 0.00283 0.00309 0.00530 Eigenvalues --- 0.00715 0.00963 0.01413 0.01432 0.01475 Eigenvalues --- 0.01738 0.01752 0.01922 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02131 Eigenvalues --- 0.02135 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02258 0.02403 Eigenvalues --- 0.02444 0.02624 0.02911 0.03780 0.04420 Eigenvalues --- 0.04795 0.04915 0.05301 0.05504 0.05600 Eigenvalues --- 0.05622 0.05837 0.05918 0.06480 0.07180 Eigenvalues --- 0.07928 0.08293 0.08391 0.09411 0.12672 Eigenvalues --- 0.14238 0.14985 0.15716 0.15971 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16014 0.16032 Eigenvalues --- 0.16038 0.16062 0.16159 0.16313 0.17184 Eigenvalues --- 0.17859 0.18868 0.19447 0.20242 0.21972 Eigenvalues --- 0.22434 0.22749 0.23004 0.23925 0.23989 Eigenvalues --- 0.24160 0.24392 0.24859 0.24991 0.25023 Eigenvalues --- 0.25123 0.25589 0.25787 0.26091 0.26353 Eigenvalues --- 0.26932 0.28209 0.28581 0.28914 0.30493 Eigenvalues --- 0.31054 0.31785 0.33320 0.34323 0.34442 Eigenvalues --- 0.34548 0.34665 0.34706 0.34855 0.35139 Eigenvalues --- 0.35314 0.35436 0.35470 0.35537 0.35609 Eigenvalues --- 0.35651 0.35666 0.35753 0.35942 0.36121 Eigenvalues --- 0.36350 0.40719 0.41179 0.41394 0.41570 Eigenvalues --- 0.42065 0.42554 0.44025 0.44212 0.45239 Eigenvalues --- 0.45761 0.46193 0.46363 0.46856 0.47114 Eigenvalues --- 0.47183 0.48268 0.48949 0.49833 0.50688 Eigenvalues --- 0.51182 0.53047 0.53753 0.54927 0.59505 Eigenvalues --- 0.62581 0.63642 1.25484 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-4.42666149D-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: 0.70357 0.29643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001270 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 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0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D102 0.00553 0.00000 0.00000 0.00000 0.00000 0.00554 D103 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D104 -3.13656 0.00000 0.00000 -0.00000 0.00000 -3.13656 D105 3.13987 -0.00000 -0.00000 -0.00000 -0.00000 3.13987 D106 -0.00021 0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D107 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D109 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13729 0.00000 -0.00000 0.00000 -0.00000 3.13729 D112 -0.00266 -0.00000 -0.00000 0.00000 -0.00000 -0.00267 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D115 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.078200D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778964 2.571634 2 9 0 -3.577951 -1.141528 1.742138 3 9 0 -7.049224 -1.128228 -1.422027 4 8 0 -0.882560 0.275581 -1.278999 5 7 0 -2.123223 2.064602 0.713487 6 7 0 1.551767 -1.020310 0.239908 7 7 0 -1.800099 2.771366 -0.406085 8 7 0 -3.448393 3.818614 0.736211 9 7 0 8.669029 0.995249 -1.657402 10 6 0 -1.573941 -0.217079 -0.145679 11 6 0 -0.893070 -1.575055 0.259513 12 6 0 -1.444153 0.809583 1.015616 13 6 0 -3.058589 -0.466746 -0.481633 14 6 0 -0.817746 -2.545989 -0.933340 15 6 0 0.480079 -1.401028 0.869806 16 6 0 -3.987631 -0.912015 0.464220 17 6 0 -3.547643 -0.258115 -1.777350 18 6 0 2.666311 -0.991907 1.061878 19 6 0 -5.326999 -1.141927 0.182986 20 6 0 -4.884462 -0.474670 -2.111950 21 6 0 -3.106101 2.705558 1.374898 22 6 0 2.426610 -1.372705 2.361096 23 6 0 -5.751807 -0.913176 -1.120122 24 6 0 3.961477 -0.571615 0.496733 25 6 0 -2.626070 3.808180 -0.345817 26 6 0 5.140298 -0.573765 1.265521 27 6 0 4.034163 -0.154684 -0.844837 28 6 0 6.350459 -0.172467 0.718016 29 6 0 5.239566 0.248587 -1.403866 30 6 0 6.409262 0.243008 -0.624702 31 6 0 7.655317 0.657673 -1.194231 32 1 0 -1.532360 -2.017112 1.027985 33 1 0 -0.385848 1.023953 1.176970 34 1 0 -1.875800 0.421031 1.936863 35 1 0 -0.169073 -2.144324 -1.712790 36 1 0 -1.810879 -2.717468 -1.355351 37 1 0 -0.414381 -3.507625 -0.605137 38 1 0 -1.073538 1.232822 -1.346124 39 1 0 -2.850974 0.076222 -2.536226 40 1 0 -6.007231 -1.485303 0.952574 41 1 0 -5.250236 -0.309646 -3.118747 42 1 0 -3.528015 2.336164 2.298731 43 1 0 3.116161 -1.435536 3.189723 44 1 0 -2.627397 4.577366 -1.105649 45 1 0 5.118956 -0.893918 2.301297 46 1 0 3.130182 -0.150634 -1.441438 47 1 0 7.251171 -0.179662 1.321746 48 1 0 5.281553 0.568455 -2.439273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697005 0.000000 4 O 4.664950 4.289592 6.326047 0.000000 5 N 5.154164 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346532 8.760749 3.148391 4.821464 7 N 6.012499 4.804827 6.617574 2.798714 1.362852 8 N 7.242321 5.062774 6.488083 4.816394 2.198443 9 N 9.384058 12.888414 15.862787 9.586134 11.101231 10 C 3.910523 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397301 2.406653 3.868652 12 C 3.741722 2.981235 6.412023 2.421942 1.458592 13 C 5.065703 2.381224 4.152959 2.433504 2.951431 14 C 3.921362 4.092607 6.409383 2.843403 5.066938 15 C 1.766359 4.158836 7.875107 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310495 3.628793 3.625523 2.763305 3.691647 18 C 2.552493 6.282990 10.028958 4.436296 5.692386 19 C 6.574146 2.343101 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043647 3.893274 6.170002 4.229904 1.346974 22 C 1.723820 6.040804 10.206039 5.188232 5.935544 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662821 11.190487 5.228352 6.634772 25 C 7.157132 5.455753 6.714957 4.048445 2.101200 26 C 4.722809 8.749709 12.494591 6.593239 7.747545 27 C 5.000041 8.100036 11.141024 4.954573 6.728076 28 C 6.100675 10.028023 13.603116 7.517007 8.764005 29 C 6.319860 9.464585 12.365690 6.123459 7.873484 30 C 6.794617 10.356800 13.551637 7.321191 8.826791 31 C 8.221954 11.749286 14.814347 8.546844 10.061744 32 H 2.777719 2.336901 6.101513 3.316753 4.136232 33 H 3.335420 3.898493 7.469087 2.615066 2.077556 34 H 3.494965 2.318799 6.359769 3.368894 2.063781 35 H 4.400179 4.956065 6.960853 2.559917 5.236466 36 H 4.789075 3.898791 5.474521 3.134636 5.219755 37 H 3.803973 4.595247 7.095772 3.871166 5.975669 38 H 5.272432 4.631089 6.425663 0.978411 2.456765 39 H 6.527215 4.507307 4.507487 2.344145 3.878648 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952777 3.522305 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235958 6.770071 44 H 8.088955 6.459040 7.225403 4.645413 3.142838 45 H 4.451578 8.718381 12.727240 7.085509 7.982677 46 H 4.934780 7.491067 10.226259 4.038583 6.095017 47 H 6.796706 10.879881 14.592099 8.551532 9.658466 48 H 7.142980 9.944801 12.488458 6.279196 8.185906 6 7 8 9 10 6 N 0.000000 7 N 5.101874 0.000000 8 N 6.975895 2.262398 0.000000 9 N 7.636601 10.692194 12.670150 0.000000 10 C 3.250217 3.008282 4.536311 10.424657 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595243 2.448780 3.626198 10.462119 1.555470 13 C 4.699195 3.474892 4.472069 11.876737 1.542523 14 C 3.052671 5.432981 7.086316 10.152021 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544996 4.371502 4.769026 12.974205 2.584728 17 C 5.536629 3.756599 4.790361 12.281384 2.561159 18 C 1.385153 6.022122 7.786962 6.883015 4.476415 19 C 6.880077 5.300933 5.333121 14.277372 3.879280 20 C 6.874155 4.791662 5.348514 13.640542 3.859031 21 C 6.071741 2.209496 1.328148 12.278994 3.633384 22 C 2.321416 6.534194 8.006604 7.792517 4.860433 23 C 7.429896 5.449927 5.580459 14.556485 4.346108 24 C 2.464546 6.722080 8.616126 5.408919 5.583838 25 C 6.411842 1.326968 1.359084 11.713757 4.165302 26 C 3.758835 7.883735 9.661200 4.843265 6.870205 27 C 2.843988 6.541627 8.618321 4.844026 5.651862 28 C 4.896414 8.738498 10.580481 3.518798 7.971454 29 C 4.232251 7.544326 9.633569 3.518949 6.944332 30 C 5.093012 8.592670 10.574044 2.595936 8.010784 31 C 6.490432 9.720790 11.705150 1.164516 9.329730 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968409 2.749477 4.169362 9.488165 2.168208 34 H 4.087216 3.319520 3.931690 11.155352 2.198928 35 H 2.835089 5.341510 7.232439 9.379340 2.853728 36 H 4.090548 5.570325 7.055242 11.122229 2.787721 37 H 3.281246 6.433161 8.042277 10.192716 3.519002 38 H 3.805829 1.943883 4.081958 9.750433 1.947738 39 H 5.319157 3.592442 5.007119 11.589970 2.726087 40 H 7.606745 6.137194 5.892876 15.111509 4.740107 41 H 7.619243 5.362334 5.928733 14.056465 4.728937 42 H 6.427197 3.239001 2.155334 12.892514 4.038886 43 H 3.364692 7.402531 8.758949 7.761293 5.882738 44 H 7.114065 2.106050 2.154574 11.863609 5.001801 45 H 4.121909 8.284777 9.902369 5.642984 7.158259 46 H 2.464681 5.823891 7.985909 5.660257 4.879772 47 H 5.861763 9.675714 11.437208 3.502294 8.946359 48 H 4.859371 7.690023 9.841707 3.502637 7.271549 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512656 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455691 4.424721 2.458307 4.852931 5.853290 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642791 6.244139 4.770299 2.452292 23 C 5.093997 5.107363 2.803640 5.200570 6.560047 24 C 4.962841 5.603372 7.088690 5.365094 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198077 6.732838 8.383659 6.650033 4.749590 27 C 5.245442 5.865411 7.108898 5.409916 4.138223 28 C 7.392306 7.861868 9.489781 7.729408 5.999481 29 C 6.610727 7.130267 8.379832 6.687456 5.526620 30 C 7.577020 8.042871 9.495494 7.752638 6.331794 31 C 8.953958 9.365194 10.796291 9.062246 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752509 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161689 5.108048 3.433496 5.622498 6.488385 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451920 5.663325 43 H 4.967850 5.528451 7.248789 5.805892 3.511715 44 H 6.536347 4.482859 5.100822 7.351647 7.021397 45 H 6.385709 6.901397 8.648665 6.959644 4.881138 46 H 4.594427 5.280499 6.270729 4.645646 3.732075 47 H 8.330913 8.756768 10.470231 8.705879 6.895192 48 H 7.071354 7.565019 8.629134 7.012064 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349136 6.862214 4.599585 5.043265 22 C 6.704690 7.352602 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956460 7.852174 1.474276 9.311256 9.223083 25 C 4.978980 4.408326 7.282289 5.663762 5.153869 26 C 9.169275 9.210811 2.517325 10.538454 10.578891 27 C 8.163110 7.639638 2.491490 9.469024 9.013869 28 C 10.367616 10.208165 3.789811 11.729840 11.589801 29 C 9.485669 8.809726 3.773640 10.775153 10.174498 30 C 10.517377 10.035920 4.287102 11.845262 11.413814 31 C 11.864764 11.255444 5.718507 13.178612 12.624202 32 H 2.750896 3.876254 4.322157 3.984879 4.845091 33 H 4.150763 4.513165 3.659592 5.485801 5.770649 34 H 2.899227 4.129368 4.836607 4.174888 5.123203 35 H 4.565013 3.869973 4.131132 5.585962 5.018163 36 H 3.362848 3.040206 5.372690 4.148724 3.879368 37 H 4.544099 4.663768 4.312591 5.509218 5.608112 38 H 4.045938 2.920624 4.973366 5.105834 4.245605 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688252 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758637 4.831678 7.139716 4.450825 5.403226 43 H 7.626685 8.394310 2.219661 8.967365 9.645775 44 H 5.869244 4.967888 7.983628 6.454358 5.624060 45 H 9.290054 9.599456 2.749768 10.661460 10.941704 46 H 7.407733 6.687133 2.681326 8.668640 8.049168 47 H 11.295237 11.234988 4.663498 12.666219 12.615502 48 H 9.825469 8.892473 4.640288 11.060878 10.224633 21 22 23 24 25 21 C 0.000000 22 C 6.943754 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839751 2.544290 9.852856 0.000000 25 C 2.099300 7.726482 5.714979 7.955392 0.000000 26 C 8.875192 3.033595 11.155468 1.407359 9.061696 27 C 8.005722 3.787586 9.819181 1.406742 7.766081 28 C 9.906617 4.420054 12.263452 2.432184 9.877012 29 C 9.132820 4.971544 11.056242 2.432801 8.698184 30 C 10.030189 5.233262 12.225948 2.812984 9.717276 31 C 11.251773 6.640946 13.499039 4.244404 10.786678 32 H 4.990052 4.226806 4.861766 5.705606 6.084205 33 H 3.204177 3.880212 6.150010 4.680576 3.884507 34 H 2.654903 4.680619 5.113579 6.093695 4.152868 35 H 6.456106 4.891780 5.747513 4.941341 6.583141 36 H 6.208145 5.794539 4.340704 6.430785 6.653403 37 H 7.054753 4.629001 5.956886 5.383531 7.647210 38 H 3.701922 5.725670 5.151950 5.657163 3.169139 39 H 4.719680 7.344117 3.376254 7.485187 4.333126 40 H 5.114511 8.551391 2.165327 10.020866 6.413971 41 H 5.820792 9.491720 2.147166 9.899292 5.615326 42 H 1.080709 7.015495 5.214597 8.233764 3.158159 43 H 7.691476 1.079839 9.873626 2.951798 8.542237 44 H 3.144191 8.541936 6.317294 8.514276 1.081201 45 H 9.025852 2.735240 11.396489 2.167968 9.439405 46 H 7.414905 4.055581 8.920451 2.150531 7.071565 47 H 10.751763 5.077400 13.250593 3.414141 10.781630 48 H 9.458745 5.912896 11.210282 3.415039 8.798232 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753159 5.001338 6.857105 6.237562 7.073147 34 H 7.118002 6.557207 8.337216 7.862483 8.673843 35 H 6.287004 4.730666 7.231966 5.922400 7.082215 36 H 7.731966 6.402578 8.796779 7.649092 8.767496 37 H 6.554491 5.575770 7.657485 6.834779 7.786510 38 H 6.978267 5.316491 7.832704 6.389627 7.582379 39 H 8.873342 7.093605 9.763110 8.171217 9.456940 40 H 11.189113 10.287411 12.429443 11.621085 12.635037 41 H 11.280726 9.560060 12.219481 10.643702 11.936062 42 H 9.201895 8.559958 10.313881 9.743597 10.567745 43 H 2.922727 4.331395 4.262084 5.333496 5.311484 44 H 9.617364 8.175372 10.319330 8.984229 10.033901 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391489 3.253423 0.000000 34 H 10.035036 2.624604 1.777895 0.000000 35 H 8.327135 3.063753 4.293680 4.776393 0.000000 36 H 10.051190 2.499672 4.737256 4.548962 1.775327 37 H 9.100372 2.477619 4.869489 4.902228 1.773601 38 H 8.749102 4.050800 2.623461 3.475720 3.515340 39 H 10.607601 4.338708 4.556629 4.591119 3.577914 40 H 13.995226 4.506992 6.160087 4.655282 6.451555 41 H 13.084066 5.825241 6.625251 6.122083 5.582202 42 H 11.835753 4.954639 3.585172 2.555093 6.888365 43 H 6.648647 5.159467 4.729094 5.471396 5.943886 44 H 11.004820 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864611 5.936767 7.126606 6.755713 46 H 4.603403 5.596525 4.538522 6.066265 3.864390 47 H 2.682276 8.978471 7.732639 9.167377 8.253988 48 H 2.681948 8.070715 6.738258 8.390471 6.131580 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206395 4.744476 2.431737 0.000000 40 H 4.945110 6.147863 6.083876 4.957019 0.000000 41 H 4.553718 6.319082 4.792307 2.498937 4.304749 42 H 6.468390 7.230286 4.530650 5.379826 4.749975 43 H 6.824718 5.582047 6.726635 8.407057 9.393807 44 H 7.344634 8.397323 3.695711 4.728301 7.239856 45 H 8.044813 6.774706 7.494910 9.373504 11.223227 46 H 5.568674 4.953051 4.426545 6.084756 9.539652 47 H 9.784072 8.576066 8.855135 10.816781 13.327648 48 H 7.891437 7.240314 6.482557 8.147987 11.964915 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538550 7.691857 0.000000 44 H 5.900401 4.174195 9.359149 0.000000 45 H 11.714879 9.230576 2.256953 10.077113 0.000000 46 H 8.548103 8.031477 4.806124 7.457644 4.302994 47 H 13.267255 11.111918 4.707957 11.229767 2.452759 48 H 10.590153 10.157853 6.355352 8.966683 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368684740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2086. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2085. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2317 1077. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.78D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000689 -0.000003392 -0.000002418 2 9 0.000000436 -0.000002928 -0.000000804 3 9 -0.000000060 0.000000862 -0.000000217 4 8 -0.000000273 0.000001540 0.000000676 5 7 -0.000000166 -0.000001327 0.000003318 6 7 0.000000169 -0.000000082 -0.000001531 7 7 -0.000000499 0.000000321 0.000004173 8 7 -0.000000396 -0.000001579 0.000005853 9 7 -0.000000392 0.000003544 0.000000004 10 6 0.000000005 -0.000000057 0.000000074 11 6 0.000000294 -0.000000530 -0.000001867 12 6 0.000000054 -0.000001632 0.000001466 13 6 0.000000013 0.000000180 0.000000004 14 6 0.000000216 0.000001139 -0.000003175 15 6 0.000000319 -0.000001148 -0.000001861 16 6 0.000000178 -0.000001253 -0.000000439 17 6 -0.000000286 0.000001869 0.000000347 18 6 0.000000330 -0.000001082 -0.000001657 19 6 0.000000175 -0.000001063 -0.000000556 20 6 -0.000000296 0.000002113 0.000000317 21 6 -0.000000268 -0.000002291 0.000004329 22 6 0.000000585 -0.000002847 -0.000002149 23 6 -0.000000073 0.000000629 -0.000000139 24 6 0.000000149 -0.000000100 -0.000001315 25 6 -0.000000682 0.000000067 0.000005760 26 6 0.000000305 -0.000000959 -0.000001516 27 6 -0.000000107 0.000001738 -0.000000769 28 6 0.000000149 0.000000006 -0.000001295 29 6 -0.000000192 0.000002668 -0.000000365 30 6 -0.000000091 0.000001801 -0.000000631 31 6 -0.000000499 0.000002691 -0.000000178 32 1 0.000000470 -0.000001641 -0.000002353 33 1 0.000000045 -0.000001677 0.000001579 34 1 0.000000248 -0.000002924 0.000001017 35 1 0.000000024 0.000002281 -0.000002763 36 1 0.000000164 0.000001550 -0.000003263 37 1 0.000000416 0.000000737 -0.000004570 38 1 -0.000000448 0.000001659 0.000001984 39 1 -0.000000439 0.000003008 0.000000708 40 1 0.000000374 -0.000002213 -0.000000882 41 1 -0.000000481 0.000003431 0.000000593 42 1 0.000000033 -0.000003680 0.000003899 43 1 0.000000743 -0.000003882 -0.000002338 44 1 -0.000000875 0.000001088 0.000006786 45 1 0.000000489 -0.000002373 -0.000001924 46 1 -0.000000245 0.000002392 -0.000000611 47 1 0.000000213 -0.000000719 -0.000001328 48 1 -0.000000515 0.000004063 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006786 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000026 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 53 DE= 3.87D-11 DEPred=-3.08D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 3.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00031 0.00237 0.00293 0.00323 0.00535 Eigenvalues --- 0.00712 0.00963 0.01416 0.01427 0.01472 Eigenvalues --- 0.01737 0.01750 0.01921 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02130 Eigenvalues --- 0.02135 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02258 0.02405 Eigenvalues --- 0.02444 0.02628 0.02911 0.03775 0.04577 Eigenvalues --- 0.04800 0.04943 0.05319 0.05506 0.05621 Eigenvalues --- 0.05634 0.05858 0.05923 0.06500 0.07218 Eigenvalues --- 0.07920 0.08311 0.08398 0.09414 0.12700 Eigenvalues --- 0.14366 0.15037 0.15788 0.15974 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16013 0.16032 Eigenvalues --- 0.16039 0.16069 0.16160 0.16365 0.17205 Eigenvalues --- 0.17847 0.18848 0.19566 0.20271 0.21983 Eigenvalues --- 0.22437 0.22763 0.23057 0.23977 0.24004 Eigenvalues --- 0.24180 0.24401 0.24861 0.24993 0.25050 Eigenvalues --- 0.25134 0.25590 0.25790 0.26104 0.26372 Eigenvalues --- 0.27046 0.28216 0.28626 0.28983 0.30626 Eigenvalues --- 0.31079 0.31821 0.33112 0.34342 0.34441 Eigenvalues --- 0.34548 0.34659 0.34711 0.34864 0.35143 Eigenvalues --- 0.35343 0.35437 0.35474 0.35536 0.35614 Eigenvalues --- 0.35651 0.35668 0.35753 0.35947 0.36130 Eigenvalues --- 0.36282 0.40707 0.41167 0.41390 0.41723 Eigenvalues --- 0.42077 0.42560 0.44012 0.44519 0.45281 Eigenvalues --- 0.45759 0.46215 0.46392 0.46856 0.47123 Eigenvalues --- 0.47192 0.48271 0.48955 0.49841 0.50898 Eigenvalues --- 0.51191 0.53127 0.53775 0.54936 0.59478 Eigenvalues --- 0.62457 0.63758 1.25545 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.08470151D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.37491 0.62509 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000772 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 -0.00000 2.57542 R8 2.75634 0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 -0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 -0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 0.00000 2.04317 R43 2.62209 0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 0.00000 -0.00000 0.00000 0.00000 1.55801 A2 1.87548 -0.00000 0.00000 -0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 -0.00000 0.00000 -0.00000 2.27502 A6 1.96251 -0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 0.00000 -0.00000 0.00000 -0.00000 1.87060 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 -0.00000 0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 -0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 -0.00000 0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88910 -0.00000 -0.00000 0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 -0.00000 0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 -0.00000 0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 -0.00000 0.00000 2.14550 A28 2.11001 -0.00000 -0.00000 0.00000 -0.00000 2.11001 A29 2.02766 -0.00000 -0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 0.00000 0.00000 -0.00000 0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 -0.00000 0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 -0.00000 0.00000 -0.00000 1.88943 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 -0.00000 -0.00000 0.00000 -0.00000 2.19751 A39 2.08125 0.00000 0.00000 -0.00000 0.00000 2.08125 A40 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 A41 2.16133 -0.00000 0.00000 -0.00000 0.00000 2.16133 A42 2.13342 0.00000 0.00000 -0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 0.00000 -0.00000 0.00000 -0.00000 2.09011 A45 1.99850 0.00000 -0.00000 0.00000 -0.00000 1.99850 A46 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A47 2.20724 -0.00000 -0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 0.00000 -0.00000 0.00000 -0.00000 2.04635 A49 2.11148 -0.00000 -0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 -0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 0.00000 -0.00000 0.00000 0.00000 2.09529 A54 1.92913 -0.00000 -0.00000 0.00000 0.00000 1.92913 A55 2.14359 -0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 0.00000 -0.00000 0.00000 0.00000 2.21045 A57 1.92705 0.00000 0.00000 -0.00000 0.00000 1.92705 A58 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A59 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A60 2.06865 -0.00000 0.00000 -0.00000 0.00000 2.06865 A61 2.08414 -0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 0.00000 -0.00000 0.00000 -0.00000 2.13039 A63 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A64 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A65 2.06932 -0.00000 -0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 -0.00000 -0.00000 0.00000 -0.00000 2.00289 A67 2.12317 -0.00000 0.00000 -0.00000 0.00000 2.12317 A68 2.15712 0.00000 -0.00000 0.00000 0.00000 2.15712 A69 2.11127 -0.00000 0.00000 -0.00000 0.00000 2.11127 A70 2.10106 -0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 0.00000 -0.00000 0.00000 0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 0.00000 2.11165 A73 2.07520 0.00000 0.00000 -0.00000 0.00000 2.07520 A74 2.09633 0.00000 -0.00000 0.00000 -0.00000 2.09633 A75 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.09768 -0.00000 -0.00000 -0.00000 -0.00000 2.09768 A77 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A78 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A79 2.09860 -0.00000 -0.00000 -0.00000 -0.00000 2.09860 A80 2.09236 0.00000 -0.00000 0.00000 0.00000 2.09236 A81 2.08924 0.00000 -0.00000 0.00000 -0.00000 2.08924 A82 2.09637 -0.00000 0.00000 -0.00000 0.00000 2.09637 A83 2.09757 -0.00000 0.00000 -0.00000 0.00000 2.09757 A84 3.14151 -0.00000 -0.00000 -0.00000 -0.00000 3.14151 A85 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 0.00675 0.00000 0.00000 0.00000 0.00000 0.00675 D2 3.11219 0.00000 0.00000 0.00000 0.00000 3.11220 D3 -0.00332 -0.00000 -0.00000 -0.00000 -0.00000 -0.00333 D4 3.13703 -0.00000 0.00000 -0.00000 0.00000 3.13703 D5 -2.79976 0.00000 -0.00000 -0.00000 -0.00000 -2.79976 D6 -0.72222 -0.00000 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.539258D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778961 2.571634 2 9 0 -3.577953 -1.141532 1.742137 3 9 0 -7.049223 -1.128228 -1.422031 4 8 0 -0.882561 0.275584 -1.278996 5 7 0 -2.123225 2.064602 0.713492 6 7 0 1.551768 -1.020310 0.239907 7 7 0 -1.800100 2.771368 -0.406079 8 7 0 -3.448397 3.818612 0.736217 9 7 0 8.669031 0.995242 -1.657405 10 6 0 -1.573941 -0.217078 -0.145678 11 6 0 -0.893069 -1.575054 0.259512 12 6 0 -1.444154 0.809582 1.015619 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545987 -0.933342 15 6 0 0.480079 -1.401027 0.869805 16 6 0 -3.987632 -0.912017 0.464218 17 6 0 -3.547643 -0.258112 -1.777351 18 6 0 2.666312 -0.991905 1.061877 19 6 0 -5.326999 -1.141928 0.182983 20 6 0 -4.884461 -0.474667 -2.111951 21 6 0 -3.106105 2.705555 1.374902 22 6 0 2.426610 -1.372702 2.361096 23 6 0 -5.751806 -0.913176 -1.120125 24 6 0 3.961478 -0.571614 0.496732 25 6 0 -2.626073 3.808181 -0.345810 26 6 0 5.140297 -0.573752 1.265523 27 6 0 4.034167 -0.154698 -0.844842 28 6 0 6.350458 -0.172457 0.718018 29 6 0 5.239570 0.248571 -1.403872 30 6 0 6.409263 0.243004 -0.624704 31 6 0 7.655319 0.657667 -1.194233 32 1 0 -1.532359 -2.017112 1.027984 33 1 0 -0.385849 1.023953 1.176974 34 1 0 -1.875802 0.421028 1.936865 35 1 0 -0.169073 -2.144320 -1.712792 36 1 0 -1.810878 -2.717466 -1.355353 37 1 0 -0.414379 -3.507623 -0.605141 38 1 0 -1.073539 1.232825 -1.346121 39 1 0 -2.850973 0.076227 -2.536225 40 1 0 -6.007231 -1.485306 0.952570 41 1 0 -5.250235 -0.309641 -3.118749 42 1 0 -3.528019 2.336159 2.298735 43 1 0 3.116162 -1.435533 3.189723 44 1 0 -2.627400 4.577368 -1.105641 45 1 0 5.118951 -0.893893 2.301304 46 1 0 3.130188 -0.150658 -1.441447 47 1 0 7.251168 -0.179641 1.321752 48 1 0 5.281560 0.568428 -2.439282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154160 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760749 3.148391 4.821466 7 N 6.012496 4.804828 6.617575 2.798714 1.362852 8 N 7.242318 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888417 15.862788 9.586136 11.101237 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741719 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092606 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692387 19 C 6.574146 2.343101 2.354211 4.888738 4.563710 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043645 3.893274 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188230 5.935542 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190487 5.228352 6.634774 25 C 7.157129 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749709 12.494590 6.593236 7.747541 27 C 5.000042 8.100041 11.141025 4.954578 6.728088 28 C 6.100675 10.028024 13.603116 7.517005 8.764003 29 C 6.319860 9.464590 12.365692 6.123463 7.873496 30 C 6.794617 10.356802 13.551637 7.321192 8.826797 31 C 8.221954 11.749289 14.814347 8.546845 10.061750 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335417 3.898494 7.469087 2.615065 2.077556 34 H 3.494962 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960851 2.559918 5.236467 36 H 4.789076 3.898789 5.474521 3.134637 5.219755 37 H 3.803975 4.595247 7.095772 3.871166 5.975670 38 H 5.272430 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952774 3.522305 6.184251 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235956 6.770069 44 H 8.088951 6.459040 7.225403 4.645413 3.142838 45 H 4.451578 8.718379 12.727238 7.085504 7.982666 46 H 4.934780 7.491073 10.226261 4.038591 6.095037 47 H 6.796706 10.879881 14.592098 8.551529 9.658459 48 H 7.142981 9.944807 12.488460 6.279204 8.185924 6 7 8 9 10 6 N 0.000000 7 N 5.101876 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692201 12.670159 0.000000 10 C 3.250218 3.008282 4.536311 10.424659 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595245 2.448780 3.626198 10.462124 1.555470 13 C 4.699196 3.474893 4.472069 11.876738 1.542523 14 C 3.052670 5.432982 7.086316 10.152019 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769025 12.974207 2.584728 17 C 5.536629 3.756599 4.790360 12.281384 2.561159 18 C 1.385153 6.022122 7.786963 6.883015 4.476415 19 C 6.880078 5.300934 5.333120 14.277373 3.879280 20 C 6.874155 4.791662 5.348513 13.640542 3.859031 21 C 6.071743 2.209496 1.328148 12.279002 3.633383 22 C 2.321416 6.534191 8.006603 7.792517 4.860432 23 C 7.429897 5.449927 5.580458 14.556486 4.346108 24 C 2.464546 6.722081 8.616129 5.408919 5.583838 25 C 6.411844 1.326968 1.359084 11.713765 4.165302 26 C 3.758835 7.883729 9.661195 4.843265 6.870203 27 C 2.843988 6.541639 8.618335 4.844026 5.651867 28 C 4.896414 8.738495 10.580478 3.518798 7.971453 29 C 4.232251 7.544339 9.633584 3.518949 6.944337 30 C 5.093013 8.592675 10.574051 2.595936 8.010786 31 C 6.490432 9.720796 11.705158 1.164516 9.329732 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968411 2.749477 4.169363 9.488171 2.168208 34 H 4.087219 3.319520 3.931690 11.155357 2.198928 35 H 2.835088 5.341511 7.232439 9.379339 2.853728 36 H 4.090548 5.570326 7.055242 11.122227 2.787721 37 H 3.281244 6.433162 8.042277 10.192713 3.519002 38 H 3.805829 1.943884 4.081957 9.750437 1.947738 39 H 5.319157 3.592442 5.007118 11.589970 2.726087 40 H 7.606746 6.137194 5.892876 15.111511 4.740107 41 H 7.619242 5.362334 5.928731 14.056465 4.728937 42 H 6.427199 3.239001 2.155334 12.892522 4.038886 43 H 3.364692 7.402529 8.758947 7.761293 5.882737 44 H 7.114066 2.106050 2.154574 11.863618 5.001801 45 H 4.121909 8.284765 9.902356 5.642984 7.158255 46 H 2.464681 5.823913 7.985931 5.660257 4.879780 47 H 5.861763 9.675707 11.437201 3.502294 8.946357 48 H 4.859371 7.690043 9.841729 3.502637 7.271556 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603375 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732834 8.383658 6.650036 4.749590 27 C 5.245442 5.865420 7.108901 5.409911 4.138223 28 C 7.392306 7.861867 9.489780 7.729409 5.999481 29 C 6.610727 7.130276 8.379835 6.687452 5.526620 30 C 7.577020 8.042875 9.495496 7.752637 6.331794 31 C 8.953958 9.365199 10.796292 9.062245 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161689 5.108049 3.433496 5.622497 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528449 7.248789 5.805893 3.511715 44 H 6.536347 4.482859 5.100823 7.351648 7.021397 45 H 6.385709 6.901389 8.648662 6.959648 4.881138 46 H 4.594427 5.280515 6.270734 4.645637 3.732075 47 H 8.330914 8.756763 10.470229 8.705882 6.895192 48 H 7.071354 7.565033 8.629139 7.012057 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349135 6.862215 4.599584 5.043264 22 C 6.704691 7.352602 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852173 1.474276 9.311257 9.223083 25 C 4.978981 4.408325 7.282289 5.663762 5.153868 26 C 9.169274 9.210809 2.517325 10.538453 10.578890 27 C 8.163114 7.639640 2.491490 9.469027 9.013870 28 C 10.367616 10.208163 3.789811 11.729840 11.589800 29 C 9.485672 8.809729 3.773640 10.775155 10.174500 30 C 10.517379 10.035920 4.287102 11.845263 11.413814 31 C 11.864766 11.255445 5.718507 13.178614 12.624202 32 H 2.750896 3.876255 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565012 3.869972 4.131132 5.585961 5.018162 36 H 3.362847 3.040206 5.372689 4.148722 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608112 38 H 4.045938 2.920624 4.973365 5.105834 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831677 7.139717 4.450824 5.403224 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869245 4.967887 7.983628 6.454358 5.624060 45 H 9.290052 9.599453 2.749768 10.661458 10.941701 46 H 7.407738 6.687137 2.681326 8.668645 8.049171 47 H 11.295236 11.234985 4.663498 12.666218 12.615499 48 H 9.825474 8.892476 4.640288 11.060882 10.224635 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839754 2.544290 9.852857 0.000000 25 C 2.099300 7.726480 5.714979 7.955395 0.000000 26 C 8.875188 3.033594 11.155467 1.407359 9.061690 27 C 8.005735 3.787586 9.819182 1.406742 7.766095 28 C 9.906615 4.420053 12.263451 2.432184 9.877009 29 C 9.132833 4.971544 11.056244 2.432801 8.698198 30 C 10.030195 5.233262 12.225948 2.812984 9.717282 31 C 11.251780 6.640946 13.499039 4.244404 10.786686 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880210 6.150010 4.680579 3.884507 34 H 2.654903 4.680619 5.113580 6.093698 4.152868 35 H 6.456106 4.891781 5.747511 4.941340 6.583141 36 H 6.208145 5.794539 4.340704 6.430785 6.653403 37 H 7.054753 4.629002 5.956886 5.383530 7.647210 38 H 3.701922 5.725668 5.151949 5.657164 3.169139 39 H 4.719679 7.344116 3.376254 7.485186 4.333125 40 H 5.114511 8.551392 2.165327 10.020867 6.413971 41 H 5.820791 9.491720 2.147167 9.899292 5.615325 42 H 1.080709 7.015494 5.214596 8.233767 3.158159 43 H 7.691475 1.079839 9.873627 2.951798 8.542235 44 H 3.144191 8.541933 6.317294 8.514278 1.081201 45 H 9.025840 2.735239 11.396487 2.167968 9.439391 46 H 7.414925 4.055582 8.920454 2.150531 7.071588 47 H 10.751757 5.077399 13.250591 3.414141 10.781622 48 H 9.458765 5.912897 11.210285 3.415039 8.798254 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543624 8.420741 33 H 5.753155 5.001350 6.857104 6.237574 7.073152 34 H 7.118000 6.557216 8.337215 7.862492 8.673847 35 H 6.287006 4.730661 7.231968 5.922396 7.082214 36 H 7.731968 6.402574 8.796780 7.649088 8.767495 37 H 6.554495 5.575762 7.657487 6.834771 7.786506 38 H 6.978263 5.316498 7.832701 6.389635 7.582382 39 H 8.873339 7.093606 9.763108 8.171218 9.456940 40 H 11.189113 10.287414 12.429444 11.621088 12.635038 41 H 11.280724 9.560061 12.219479 10.643702 11.936062 42 H 9.201891 8.559971 10.313880 9.743610 10.567751 43 H 2.922727 4.331395 4.262084 5.333496 5.311483 44 H 9.617357 8.175386 10.319326 8.984244 10.033907 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391495 3.253422 0.000000 34 H 10.035041 2.624604 1.777895 0.000000 35 H 8.327133 3.063753 4.293680 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100368 2.477619 4.869489 4.902229 1.773601 38 H 8.749105 4.050800 2.623461 3.475720 3.515340 39 H 10.607601 4.338709 4.556628 4.591119 3.577913 40 H 13.995227 4.506993 6.160087 4.655283 6.451554 41 H 13.084065 5.825242 6.625251 6.122083 5.582201 42 H 11.835760 4.954638 3.585173 2.555093 6.888364 43 H 6.648647 5.159467 4.729091 5.471396 5.943887 44 H 11.004827 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864612 5.936757 7.126598 6.755718 46 H 4.603403 5.596524 4.538541 6.066279 3.864380 47 H 2.682276 8.978471 7.732634 9.167373 8.253992 48 H 2.681948 8.070715 6.738274 8.390483 6.131572 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744476 2.431736 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379825 4.749975 43 H 6.824719 5.582048 6.726633 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044818 6.774714 7.494903 9.373500 11.223226 46 H 5.568667 4.953037 4.426559 6.084760 9.539656 47 H 9.784075 8.576070 8.855131 10.816778 13.327648 48 H 7.891431 7.240302 6.482569 8.147990 11.964919 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538550 7.691856 0.000000 44 H 5.900401 4.174195 9.359146 0.000000 45 H 11.714877 9.230565 2.256951 10.077099 0.000000 46 H 8.548105 8.031496 4.806124 7.457668 4.302994 47 H 13.267253 11.111913 4.707956 11.229758 2.452759 48 H 10.590154 10.157871 6.355352 8.966707 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367975242 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2974 320. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003397 -0.000002413 2 9 0.000000455 -0.000002922 -0.000000813 3 9 -0.000000053 0.000000861 -0.000000216 4 8 -0.000000261 0.000001567 0.000000648 5 7 -0.000000201 -0.000001311 0.000003302 6 7 0.000000189 -0.000000105 -0.000001525 7 7 -0.000000479 0.000000321 0.000004111 8 7 -0.000000421 -0.000001581 0.000005892 9 7 -0.000000441 0.000003529 0.000000026 10 6 0.000000020 -0.000000053 0.000000084 11 6 0.000000278 -0.000000515 -0.000001870 12 6 0.000000053 -0.000001654 0.000001475 13 6 0.000000013 0.000000186 0.000000020 14 6 0.000000216 0.000001130 -0.000003192 15 6 0.000000336 -0.000001129 -0.000001852 16 6 0.000000169 -0.000001259 -0.000000407 17 6 -0.000000301 0.000001869 0.000000318 18 6 0.000000325 -0.000001060 -0.000001661 19 6 0.000000171 -0.000001063 -0.000000558 20 6 -0.000000302 0.000002112 0.000000315 21 6 -0.000000269 -0.000002280 0.000004355 22 6 0.000000585 -0.000002864 -0.000002149 23 6 -0.000000075 0.000000636 -0.000000145 24 6 0.000000149 -0.000000099 -0.000001313 25 6 -0.000000647 0.000000028 0.000005768 26 6 0.000000277 -0.000000971 -0.000001505 27 6 -0.000000133 0.000001729 -0.000000756 28 6 0.000000136 -0.000000039 -0.000001176 29 6 -0.000000285 0.000002674 -0.000000415 30 6 -0.000000143 0.000001796 -0.000000624 31 6 -0.000000305 0.000002754 -0.000000265 32 1 0.000000457 -0.000001644 -0.000002348 33 1 0.000000041 -0.000001672 0.000001581 34 1 0.000000243 -0.000002931 0.000001019 35 1 0.000000020 0.000002281 -0.000002754 36 1 0.000000166 0.000001550 -0.000003260 37 1 0.000000412 0.000000740 -0.000004565 38 1 -0.000000434 0.000001659 0.000001989 39 1 -0.000000441 0.000002999 0.000000709 40 1 0.000000377 -0.000002210 -0.000000882 41 1 -0.000000483 0.000003429 0.000000590 42 1 0.000000033 -0.000003674 0.000003890 43 1 0.000000736 -0.000003885 -0.000002346 44 1 -0.000000879 0.000001085 0.000006781 45 1 0.000000509 -0.000002384 -0.000001949 46 1 -0.000000234 0.000002413 -0.000000602 47 1 0.000000241 -0.000000735 -0.000001330 48 1 -0.000000509 0.000004091 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006781 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000068 RMS 0.000000012 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= -2.00D-11 DEPred=-3.54D-12 R= 5.65D+00 Trust test= 5.65D+00 RLast= 2.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00238 0.00280 0.00306 0.00532 Eigenvalues --- 0.00714 0.00964 0.01416 0.01431 0.01475 Eigenvalues --- 0.01737 0.01751 0.01923 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02131 Eigenvalues --- 0.02135 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02258 0.02403 Eigenvalues --- 0.02445 0.02627 0.02910 0.03779 0.04439 Eigenvalues --- 0.04794 0.04916 0.05304 0.05504 0.05602 Eigenvalues --- 0.05622 0.05836 0.05915 0.06499 0.07188 Eigenvalues --- 0.07929 0.08297 0.08397 0.09411 0.12671 Eigenvalues --- 0.14240 0.14975 0.15710 0.15972 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16014 0.16032 Eigenvalues --- 0.16038 0.16064 0.16158 0.16329 0.17183 Eigenvalues --- 0.17857 0.18860 0.19468 0.20222 0.21973 Eigenvalues --- 0.22438 0.22751 0.23008 0.23947 0.23991 Eigenvalues --- 0.24166 0.24389 0.24860 0.24992 0.25022 Eigenvalues --- 0.25119 0.25587 0.25787 0.26099 0.26368 Eigenvalues --- 0.26976 0.28259 0.28598 0.28924 0.30545 Eigenvalues --- 0.31037 0.31779 0.33231 0.34335 0.34442 Eigenvalues --- 0.34549 0.34665 0.34710 0.34857 0.35144 Eigenvalues --- 0.35319 0.35436 0.35470 0.35537 0.35611 Eigenvalues --- 0.35652 0.35668 0.35742 0.35945 0.36123 Eigenvalues --- 0.36309 0.40716 0.41187 0.41378 0.41592 Eigenvalues --- 0.42077 0.42556 0.44019 0.44337 0.45259 Eigenvalues --- 0.45739 0.46194 0.46361 0.46851 0.47119 Eigenvalues --- 0.47181 0.48242 0.48965 0.49797 0.50727 Eigenvalues --- 0.51190 0.53079 0.53738 0.54951 0.59487 Eigenvalues --- 0.62507 0.63647 1.25477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.79046181D-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: 0.71708 0.28292 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 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.597788D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571634 2 9 0 -3.577953 -1.141530 1.742137 3 9 0 -7.049224 -1.128227 -1.422029 4 8 0 -0.882561 0.275582 -1.278998 5 7 0 -2.123223 2.064602 0.713490 6 7 0 1.551768 -1.020310 0.239907 7 7 0 -1.800099 2.771367 -0.406081 8 7 0 -3.448395 3.818612 0.736216 9 7 0 8.669030 0.995245 -1.657404 10 6 0 -1.573941 -0.217079 -0.145679 11 6 0 -0.893070 -1.575055 0.259512 12 6 0 -1.444153 0.809582 1.015618 13 6 0 -3.058589 -0.466746 -0.481633 14 6 0 -0.817745 -2.545988 -0.933341 15 6 0 0.480079 -1.401028 0.869805 16 6 0 -3.987632 -0.912016 0.464219 17 6 0 -3.547643 -0.258113 -1.777350 18 6 0 2.666311 -0.991906 1.061878 19 6 0 -5.326999 -1.141927 0.182984 20 6 0 -4.884461 -0.474668 -2.111950 21 6 0 -3.106102 2.705556 1.374901 22 6 0 2.426610 -1.372704 2.361096 23 6 0 -5.751807 -0.913175 -1.120124 24 6 0 3.961477 -0.571614 0.496732 25 6 0 -2.626071 3.808180 -0.345812 26 6 0 5.140297 -0.573755 1.265523 27 6 0 4.034165 -0.154694 -0.844840 28 6 0 6.350458 -0.172459 0.718018 29 6 0 5.239568 0.248576 -1.403870 30 6 0 6.409262 0.243007 -0.624703 31 6 0 7.655318 0.657670 -1.194232 32 1 0 -1.532360 -2.017112 1.027984 33 1 0 -0.385848 1.023952 1.176972 34 1 0 -1.875800 0.421029 1.936864 35 1 0 -0.169073 -2.144322 -1.712791 36 1 0 -1.810879 -2.717467 -1.355352 37 1 0 -0.414380 -3.507624 -0.605140 38 1 0 -1.073539 1.232823 -1.346122 39 1 0 -2.850973 0.076225 -2.536225 40 1 0 -6.007232 -1.485304 0.952571 41 1 0 -5.250235 -0.309643 -3.118748 42 1 0 -3.528016 2.336161 2.298734 43 1 0 3.116161 -1.435534 3.189723 44 1 0 -2.627398 4.577367 -1.105644 45 1 0 5.118952 -0.893900 2.301302 46 1 0 3.130186 -0.150651 -1.441444 47 1 0 7.251168 -0.179646 1.321750 48 1 0 5.281557 0.568437 -2.439279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154162 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760749 3.148390 4.821464 7 N 6.012497 4.804828 6.617575 2.798714 1.362852 8 N 7.242319 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888416 15.862788 9.586135 11.101234 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741720 2.981236 6.412023 2.421941 1.458592 13 C 5.065703 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092607 6.409383 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343101 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043645 3.893274 6.170002 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188231 5.935542 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190487 5.228352 6.634772 25 C 7.157130 5.455753 6.714956 4.048446 2.101200 26 C 4.722809 8.749709 12.494590 6.593237 7.747541 27 C 5.000042 8.100040 11.141024 4.954576 6.728083 28 C 6.100675 10.028023 13.603116 7.517005 8.764002 29 C 6.319860 9.464588 12.365691 6.123462 7.873491 30 C 6.794617 10.356802 13.551637 7.321192 8.826793 31 C 8.221954 11.749288 14.814347 8.546845 10.061746 32 H 2.777719 2.336902 6.101514 3.316753 4.136232 33 H 3.335418 3.898494 7.469087 2.615065 2.077556 34 H 3.494963 2.318800 6.359769 3.368894 2.063781 35 H 4.400180 4.956066 6.960852 2.559917 5.236467 36 H 4.789076 3.898791 5.474521 3.134637 5.219755 37 H 3.803974 4.595248 7.095772 3.871166 5.975670 38 H 5.272431 4.631089 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344144 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775327 5.486464 42 H 5.952775 3.522305 6.184252 4.903528 2.135459 43 H 2.455541 6.855152 11.166814 6.235957 6.770069 44 H 8.088953 6.459040 7.225403 4.645413 3.142838 45 H 4.451578 8.718379 12.727239 7.085506 7.982668 46 H 4.934780 7.491072 10.226261 4.038589 6.095030 47 H 6.796706 10.879880 14.592098 8.551530 9.658460 48 H 7.142981 9.944805 12.488460 6.279201 8.185917 6 7 8 9 10 6 N 0.000000 7 N 5.101875 0.000000 8 N 6.975895 2.262398 0.000000 9 N 7.636601 10.692197 12.670154 0.000000 10 C 3.250217 3.008282 4.536311 10.424658 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595243 2.448781 3.626198 10.462121 1.555470 13 C 4.699195 3.474893 4.472069 11.876737 1.542523 14 C 3.052670 5.432982 7.086316 10.152020 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769025 12.974206 2.584728 17 C 5.536629 3.756599 4.790361 12.281384 2.561159 18 C 1.385153 6.022122 7.786962 6.883015 4.476415 19 C 6.880077 5.300933 5.333120 14.277373 3.879280 20 C 6.874155 4.791662 5.348513 13.640542 3.859031 21 C 6.071742 2.209496 1.328148 12.278997 3.633384 22 C 2.321416 6.534192 8.006602 7.792517 4.860432 23 C 7.429897 5.449927 5.580459 14.556486 4.346108 24 C 2.464546 6.722080 8.616127 5.408919 5.583838 25 C 6.411842 1.326968 1.359084 11.713760 4.165302 26 C 3.758835 7.883730 9.661195 4.843265 6.870204 27 C 2.843988 6.541635 8.618329 4.844026 5.651865 28 C 4.896414 8.738495 10.580477 3.518798 7.971453 29 C 4.232251 7.544334 9.633578 3.518949 6.944335 30 C 5.093013 8.592672 10.574047 2.595936 8.010785 31 C 6.490432 9.720793 11.705154 1.164516 9.329731 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968409 2.749477 4.169363 9.488168 2.168208 34 H 4.087217 3.319520 3.931690 11.155354 2.198928 35 H 2.835088 5.341510 7.232439 9.379340 2.853728 36 H 4.090548 5.570326 7.055242 11.122228 2.787721 37 H 3.281245 6.433162 8.042277 10.192715 3.519002 38 H 3.805829 1.943884 4.081958 9.750435 1.947738 39 H 5.319157 3.592442 5.007119 11.589970 2.726087 40 H 7.606746 6.137194 5.892876 15.111511 4.740107 41 H 7.619242 5.362334 5.928732 14.056465 4.728937 42 H 6.427198 3.239001 2.155334 12.892518 4.038886 43 H 3.364692 7.402529 8.758947 7.761293 5.882737 44 H 7.114065 2.106050 2.154574 11.863613 5.001801 45 H 4.121909 8.284768 9.902358 5.642984 7.158255 46 H 2.464681 5.823905 7.985923 5.660257 4.879778 47 H 5.861763 9.675708 11.437201 3.502294 8.946357 48 H 4.859371 7.690036 9.841721 3.502637 7.271554 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603373 7.088690 5.365094 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198078 6.732834 8.383658 6.650035 4.749590 27 C 5.245442 5.865416 7.108900 5.409913 4.138223 28 C 7.392306 7.861866 9.489780 7.729409 5.999481 29 C 6.610727 7.130272 8.379834 6.687453 5.526620 30 C 7.577020 8.042872 9.495495 7.752638 6.331794 31 C 8.953958 9.365196 10.796291 9.062245 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451920 5.663325 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385709 6.901390 8.648662 6.959647 4.881138 46 H 4.594427 5.280509 6.270732 4.645640 3.732075 47 H 8.330913 8.756763 10.470229 8.705882 6.895192 48 H 7.071354 7.565028 8.629138 7.012060 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349136 6.862213 4.599585 5.043265 22 C 6.704691 7.352602 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852173 1.474276 9.311256 9.223083 25 C 4.978981 4.408326 7.282289 5.663762 5.153868 26 C 9.169274 9.210809 2.517325 10.538453 10.578890 27 C 8.163113 7.639639 2.491490 9.469026 9.013870 28 C 10.367616 10.208163 3.789811 11.729840 11.589800 29 C 9.485671 8.809728 3.773640 10.775155 10.174499 30 C 10.517378 10.035920 4.287102 11.845262 11.413814 31 C 11.864766 11.255444 5.718507 13.178613 12.624201 32 H 2.750897 3.876255 4.322157 3.984880 4.845091 33 H 4.150763 4.513165 3.659591 5.485802 5.770649 34 H 2.899228 4.129368 4.836607 4.174889 5.123203 35 H 4.565013 3.869973 4.131132 5.585962 5.018163 36 H 3.362848 3.040206 5.372690 4.148724 3.879368 37 H 4.544099 4.663769 4.312591 5.509219 5.608112 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831678 7.139716 4.450824 5.403225 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869244 4.967888 7.983628 6.454358 5.624060 45 H 9.290053 9.599453 2.749768 10.661458 10.941701 46 H 7.407736 6.687135 2.681326 8.668643 8.049170 47 H 11.295236 11.234986 4.663498 12.666218 12.615500 48 H 9.825472 8.892475 4.640288 11.060881 10.224634 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839752 2.544290 9.852856 0.000000 25 C 2.099300 7.726480 5.714978 7.955393 0.000000 26 C 8.875187 3.033594 11.155467 1.407359 9.061690 27 C 8.005730 3.787586 9.819182 1.406742 7.766090 28 C 9.906614 4.420054 12.263451 2.432184 9.877008 29 C 9.132828 4.971544 11.056243 2.432801 8.698192 30 C 10.030191 5.233262 12.225948 2.812984 9.717278 31 C 11.251776 6.640946 13.499039 4.244403 10.786682 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880210 6.150010 4.680576 3.884507 34 H 2.654903 4.680618 5.113580 6.093696 4.152868 35 H 6.456106 4.891781 5.747512 4.941341 6.583142 36 H 6.208145 5.794539 4.340704 6.430785 6.653403 37 H 7.054753 4.629002 5.956887 5.383531 7.647210 38 H 3.701922 5.725668 5.151949 5.657163 3.169139 39 H 4.719680 7.344116 3.376254 7.485186 4.333126 40 H 5.114511 8.551392 2.165327 10.020867 6.413971 41 H 5.820792 9.491720 2.147166 9.899292 5.615325 42 H 1.080709 7.015493 5.214597 8.233765 3.158159 43 H 7.691474 1.079839 9.873626 2.951798 8.542235 44 H 3.144191 8.541934 6.317293 8.514276 1.081201 45 H 9.025842 2.735239 11.396488 2.167968 9.439394 46 H 7.414918 4.055581 8.920453 2.150531 7.071580 47 H 10.751757 5.077399 13.250591 3.414141 10.781622 48 H 9.458757 5.912897 11.210284 3.415039 8.798246 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543624 8.420741 33 H 5.753154 5.001345 6.857103 6.237569 7.073149 34 H 7.117999 6.557212 8.337214 7.862488 8.673845 35 H 6.287006 4.730663 7.231968 5.922397 7.082215 36 H 7.731968 6.402575 8.796780 7.649090 8.767495 37 H 6.554494 5.575765 7.657487 6.834774 7.786508 38 H 6.978264 5.316496 7.832702 6.389632 7.582381 39 H 8.873340 7.093606 9.763108 8.171218 9.456939 40 H 11.189113 10.287413 12.429444 11.621087 12.635038 41 H 11.280724 9.560061 12.219479 10.643702 11.936062 42 H 9.201890 8.559965 10.313878 9.743604 10.567747 43 H 2.922727 4.331395 4.262084 5.333496 5.311483 44 H 9.617358 8.175380 10.319326 8.984238 10.033904 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391491 3.253423 0.000000 34 H 10.035038 2.624604 1.777895 0.000000 35 H 8.327134 3.063753 4.293679 4.776393 0.000000 36 H 10.051189 2.499672 4.737256 4.548962 1.775327 37 H 9.100370 2.477619 4.869488 4.902229 1.773601 38 H 8.749104 4.050800 2.623461 3.475720 3.515340 39 H 10.607600 4.338709 4.556628 4.591120 3.577913 40 H 13.995227 4.506993 6.160087 4.655283 6.451555 41 H 13.084065 5.825242 6.625251 6.122083 5.582201 42 H 11.835756 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729092 5.471395 5.943887 44 H 11.004823 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864612 5.936758 7.126599 6.755717 46 H 4.603403 5.596525 4.538534 6.066274 3.864384 47 H 2.682276 8.978471 7.732634 9.167373 8.253991 48 H 2.681948 8.070715 6.738267 8.390478 6.131575 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206395 4.744476 2.431735 0.000000 40 H 4.945110 6.147864 6.083875 4.957019 0.000000 41 H 4.553718 6.319083 4.792306 2.498937 4.304749 42 H 6.468390 7.230286 4.530650 5.379826 4.749975 43 H 6.824719 5.582048 6.726634 8.407056 9.393808 44 H 7.344635 8.397323 3.695712 4.728301 7.239856 45 H 8.044817 6.774712 7.494905 9.373501 11.223226 46 H 5.568669 4.953042 4.426555 6.084758 9.539655 47 H 9.784074 8.576070 8.855132 10.816779 13.327648 48 H 7.891433 7.240307 6.482565 8.147989 11.964918 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538550 7.691856 0.000000 44 H 5.900401 4.174195 9.359147 0.000000 45 H 11.714877 9.230567 2.256952 10.077102 0.000000 46 H 8.548104 8.031489 4.806124 7.457660 4.302994 47 H 13.267253 11.111912 4.707957 11.229759 2.452759 48 H 10.590154 10.157864 6.355352 8.966698 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368290170 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3150. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2253. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3314 2887. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 Conv=0.29D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003399 -0.000002409 2 9 0.000000462 -0.000002921 -0.000000814 3 9 -0.000000080 0.000000855 -0.000000223 4 8 -0.000000255 0.000001594 0.000000658 5 7 -0.000000183 -0.000001358 0.000003319 6 7 0.000000193 -0.000000119 -0.000001511 7 7 -0.000000475 0.000000277 0.000004160 8 7 -0.000000423 -0.000001561 0.000005859 9 7 -0.000000489 0.000003513 0.000000047 10 6 -0.000000010 -0.000000057 0.000000081 11 6 0.000000269 -0.000000511 -0.000001863 12 6 0.000000045 -0.000001634 0.000001463 13 6 -0.000000015 0.000000176 0.000000031 14 6 0.000000210 0.000001128 -0.000003187 15 6 0.000000344 -0.000001116 -0.000001863 16 6 0.000000192 -0.000001245 -0.000000462 17 6 -0.000000288 0.000001864 0.000000358 18 6 0.000000316 -0.000001055 -0.000001666 19 6 0.000000186 -0.000001065 -0.000000542 20 6 -0.000000298 0.000002116 0.000000310 21 6 -0.000000224 -0.000002283 0.000004299 22 6 0.000000599 -0.000002855 -0.000002159 23 6 -0.000000053 0.000000641 -0.000000142 24 6 0.000000151 -0.000000103 -0.000001309 25 6 -0.000000695 0.000000075 0.000005792 26 6 0.000000255 -0.000000968 -0.000001514 27 6 -0.000000149 0.000001718 -0.000000733 28 6 0.000000124 -0.000000065 -0.000001092 29 6 -0.000000363 0.000002666 -0.000000460 30 6 -0.000000205 0.000001769 -0.000000587 31 6 -0.000000118 0.000002815 -0.000000352 32 1 0.000000459 -0.000001645 -0.000002352 33 1 0.000000034 -0.000001672 0.000001581 34 1 0.000000244 -0.000002929 0.000001019 35 1 0.000000023 0.000002282 -0.000002757 36 1 0.000000167 0.000001550 -0.000003261 37 1 0.000000413 0.000000740 -0.000004567 38 1 -0.000000422 0.000001653 0.000001976 39 1 -0.000000449 0.000002998 0.000000711 40 1 0.000000373 -0.000002213 -0.000000881 41 1 -0.000000486 0.000003430 0.000000589 42 1 0.000000028 -0.000003680 0.000003896 43 1 0.000000735 -0.000003884 -0.000002346 44 1 -0.000000878 0.000001079 0.000006786 45 1 0.000000511 -0.000002368 -0.000001948 46 1 -0.000000222 0.000002404 -0.000000605 47 1 0.000000252 -0.000000718 -0.000001330 48 1 -0.000000495 0.000004085 -0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006786 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000017 Search for a local minimum. Step number 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 Trust test= 0.00D+00 RLast= 6.90D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00237 0.00294 0.00319 0.00532 Eigenvalues --- 0.00710 0.00962 0.01417 0.01430 0.01473 Eigenvalues --- 0.01734 0.01750 0.01923 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02130 Eigenvalues --- 0.02135 0.02144 0.02162 0.02166 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02259 0.02405 Eigenvalues --- 0.02444 0.02630 0.02909 0.03776 0.04544 Eigenvalues --- 0.04799 0.04933 0.05308 0.05506 0.05617 Eigenvalues --- 0.05625 0.05852 0.05922 0.06513 0.07210 Eigenvalues --- 0.07917 0.08307 0.08401 0.09412 0.12684 Eigenvalues --- 0.14323 0.15012 0.15759 0.15974 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16014 0.16033 Eigenvalues --- 0.16040 0.16068 0.16159 0.16353 0.17206 Eigenvalues --- 0.17849 0.18829 0.19528 0.20261 0.21980 Eigenvalues --- 0.22438 0.22756 0.23041 0.23970 0.23995 Eigenvalues --- 0.24176 0.24399 0.24864 0.24993 0.25041 Eigenvalues --- 0.25125 0.25595 0.25792 0.26108 0.26380 Eigenvalues --- 0.27057 0.28259 0.28602 0.28946 0.30617 Eigenvalues --- 0.31049 0.31805 0.33125 0.34344 0.34441 Eigenvalues --- 0.34549 0.34660 0.34712 0.34863 0.35144 Eigenvalues --- 0.35326 0.35436 0.35475 0.35537 0.35615 Eigenvalues --- 0.35653 0.35670 0.35750 0.35948 0.36131 Eigenvalues --- 0.36278 0.40756 0.41229 0.41394 0.41638 Eigenvalues --- 0.42087 0.42560 0.44016 0.44425 0.45292 Eigenvalues --- 0.45770 0.46207 0.46371 0.46851 0.47122 Eigenvalues --- 0.47189 0.48246 0.48970 0.49804 0.50876 Eigenvalues --- 0.51193 0.53108 0.53755 0.54953 0.59496 Eigenvalues --- 0.62418 0.63729 1.25569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-3.08654965D-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: 0.44511 0.55489 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 -0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 0.00000 2.50761 R13 2.50984 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0.00000 -3.08926 D43 1.10746 0.00000 -0.00000 0.00000 0.00000 1.10746 D44 -0.99273 0.00000 -0.00000 0.00000 0.00000 -0.99273 D45 -0.97860 -0.00000 -0.00000 0.00000 0.00000 -0.97860 D46 -3.06506 -0.00000 -0.00000 0.00000 0.00000 -3.06506 D47 1.11793 -0.00000 -0.00000 0.00000 0.00000 1.11793 D48 -3.10301 -0.00000 -0.00000 0.00000 -0.00000 -3.10301 D49 0.04284 -0.00000 -0.00000 0.00000 0.00000 0.04284 D50 1.12294 -0.00000 -0.00000 0.00000 -0.00000 1.12294 D51 -2.01439 -0.00000 -0.00000 0.00000 -0.00000 -2.01439 D52 -0.99302 0.00000 -0.00000 0.00000 -0.00000 -0.99302 D53 2.15283 0.00000 -0.00000 0.00000 0.00000 2.15283 D54 1.12852 -0.00000 -0.00000 0.00000 -0.00000 1.12852 D55 -0.97684 -0.00000 -0.00000 0.00000 -0.00000 -0.97684 D56 -3.06307 -0.00000 -0.00000 0.00000 -0.00000 -3.06307 D57 -1.08223 0.00000 -0.00000 0.00000 -0.00000 -1.08223 D58 3.09560 0.00000 -0.00000 0.00000 -0.00000 3.09560 D59 1.00937 0.00000 -0.00000 0.00000 -0.00000 1.00937 D60 -3.12120 -0.00000 -0.00000 0.00000 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-0.00000 0.00298 D79 0.00184 -0.00000 -0.00000 0.00000 -0.00000 0.00184 D80 -3.13961 -0.00000 -0.00000 -0.00000 -0.00000 -3.13961 D81 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D82 -3.14132 -0.00000 -0.00000 0.00000 0.00000 -3.14132 D83 3.13295 0.00000 -0.00000 -0.00000 -0.00000 3.13295 D84 -0.00728 0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D85 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D87 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D88 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D89 -3.09575 -0.00000 -0.00000 0.00000 -0.00000 -3.09575 D90 0.04635 -0.00000 -0.00000 -0.00000 -0.00000 0.04635 D91 0.04697 -0.00000 -0.00000 -0.00000 -0.00000 0.04696 D92 -3.09412 -0.00000 -0.00000 -0.00000 -0.00000 -3.09412 D93 -3.14133 0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D99 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D100 3.13818 0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 -0.00000 -0.00000 -0.00000 -0.00000 -3.13941 D102 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D103 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 -0.00000 0.00000 -0.00000 -3.13656 D105 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D108 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 -0.00000 0.00000 0.00000 -3.14096 D111 3.13729 -0.00000 0.00000 -0.00000 0.00000 3.13729 D112 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00267 D113 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 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 0.000001 0.000004 YES Predicted change in Energy=-3.424389D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571634 2 9 0 -3.577952 -1.141531 1.742137 3 9 0 -7.049223 -1.128228 -1.422030 4 8 0 -0.882561 0.275583 -1.278997 5 7 0 -2.123224 2.064602 0.713491 6 7 0 1.551768 -1.020310 0.239907 7 7 0 -1.800100 2.771367 -0.406080 8 7 0 -3.448396 3.818612 0.736217 9 7 0 8.669031 0.995243 -1.657404 10 6 0 -1.573941 -0.217078 -0.145679 11 6 0 -0.893069 -1.575054 0.259512 12 6 0 -1.444154 0.809582 1.015618 13 6 0 -3.058589 -0.466746 -0.481633 14 6 0 -0.817745 -2.545987 -0.933342 15 6 0 0.480079 -1.401028 0.869805 16 6 0 -3.987632 -0.912016 0.464219 17 6 0 -3.547643 -0.258112 -1.777351 18 6 0 2.666312 -0.991905 1.061878 19 6 0 -5.326999 -1.141928 0.182983 20 6 0 -4.884461 -0.474668 -2.111951 21 6 0 -3.106104 2.705556 1.374902 22 6 0 2.426610 -1.372703 2.361096 23 6 0 -5.751807 -0.913175 -1.120124 24 6 0 3.961478 -0.571614 0.496732 25 6 0 -2.626073 3.808180 -0.345811 26 6 0 5.140297 -0.573754 1.265523 27 6 0 4.034166 -0.154696 -0.844841 28 6 0 6.350458 -0.172458 0.718018 29 6 0 5.239569 0.248573 -1.403871 30 6 0 6.409263 0.243005 -0.624703 31 6 0 7.655319 0.657668 -1.194232 32 1 0 -1.532360 -2.017112 1.027984 33 1 0 -0.385849 1.023953 1.176973 34 1 0 -1.875801 0.421029 1.936864 35 1 0 -0.169073 -2.144321 -1.712792 36 1 0 -1.810879 -2.717466 -1.355353 37 1 0 -0.414380 -3.507623 -0.605140 38 1 0 -1.073539 1.232824 -1.346122 39 1 0 -2.850973 0.076226 -2.536225 40 1 0 -6.007231 -1.485305 0.952571 41 1 0 -5.250235 -0.309642 -3.118748 42 1 0 -3.528017 2.336160 2.298735 43 1 0 3.116161 -1.435534 3.189723 44 1 0 -2.627400 4.577367 -1.105642 45 1 0 5.118952 -0.893896 2.301303 46 1 0 3.130187 -0.150654 -1.441445 47 1 0 7.251168 -0.179644 1.321751 48 1 0 5.281559 0.568432 -2.439280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154161 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760749 3.148391 4.821465 7 N 6.012497 4.804828 6.617574 2.798714 1.362852 8 N 7.242318 5.062773 6.488082 4.816394 2.198443 9 N 9.384058 12.888417 15.862788 9.586136 11.101236 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741720 2.981236 6.412023 2.421941 1.458592 13 C 5.065703 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092607 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875107 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043645 3.893273 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188230 5.935542 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190487 5.228352 6.634773 25 C 7.157130 5.455753 6.714956 4.048446 2.101200 26 C 4.722808 8.749708 12.494590 6.593236 7.747541 27 C 5.000042 8.100040 11.141025 4.954577 6.728086 28 C 6.100675 10.028023 13.603116 7.517005 8.764003 29 C 6.319860 9.464589 12.365692 6.123463 7.873494 30 C 6.794617 10.356802 13.551637 7.321192 8.826795 31 C 8.221954 11.749288 14.814347 8.546845 10.061748 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335418 3.898494 7.469087 2.615065 2.077556 34 H 3.494963 2.318799 6.359769 3.368894 2.063781 35 H 4.400180 4.956065 6.960852 2.559917 5.236467 36 H 4.789076 3.898790 5.474521 3.134637 5.219755 37 H 3.803974 4.595247 7.095772 3.871166 5.975670 38 H 5.272431 4.631089 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952774 3.522305 6.184251 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235957 6.770069 44 H 8.088952 6.459040 7.225403 4.645413 3.142838 45 H 4.451578 8.718379 12.727239 7.085505 7.982667 46 H 4.934780 7.491072 10.226261 4.038590 6.095034 47 H 6.796706 10.879880 14.592098 8.551530 9.658460 48 H 7.142981 9.944806 12.488460 6.279203 8.185921 6 7 8 9 10 6 N 0.000000 7 N 5.101876 0.000000 8 N 6.975896 2.262398 0.000000 9 N 7.636601 10.692200 12.670157 0.000000 10 C 3.250217 3.008282 4.536311 10.424659 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595244 2.448781 3.626198 10.462123 1.555470 13 C 4.699196 3.474892 4.472068 11.876738 1.542523 14 C 3.052670 5.432982 7.086316 10.152019 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769025 12.974206 2.584728 17 C 5.536629 3.756599 4.790360 12.281385 2.561159 18 C 1.385153 6.022122 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333120 14.277373 3.879280 20 C 6.874155 4.791662 5.348513 13.640542 3.859031 21 C 6.071742 2.209496 1.328148 12.279000 3.633384 22 C 2.321416 6.534192 8.006603 7.792517 4.860432 23 C 7.429897 5.449927 5.580458 14.556486 4.346108 24 C 2.464546 6.722081 8.616128 5.408919 5.583838 25 C 6.411843 1.326968 1.359084 11.713763 4.165302 26 C 3.758835 7.883730 9.661195 4.843265 6.870203 27 C 2.843988 6.541637 8.618333 4.844026 5.651866 28 C 4.896414 8.738495 10.580478 3.518798 7.971453 29 C 4.232251 7.544337 9.633582 3.518949 6.944336 30 C 5.093013 8.592674 10.574049 2.595936 8.010786 31 C 6.490432 9.720795 11.705157 1.164516 9.329731 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968410 2.749477 4.169363 9.488169 2.168208 34 H 4.087218 3.319520 3.931690 11.155356 2.198928 35 H 2.835088 5.341511 7.232439 9.379339 2.853728 36 H 4.090548 5.570326 7.055242 11.122228 2.787721 37 H 3.281245 6.433162 8.042277 10.192714 3.519002 38 H 3.805829 1.943884 4.081958 9.750436 1.947738 39 H 5.319157 3.592442 5.007119 11.589970 2.726087 40 H 7.606746 6.137194 5.892876 15.111511 4.740107 41 H 7.619243 5.362334 5.928732 14.056465 4.728937 42 H 6.427199 3.239001 2.155334 12.892520 4.038886 43 H 3.364692 7.402529 8.758947 7.761293 5.882737 44 H 7.114066 2.106050 2.154574 11.863617 5.001801 45 H 4.121909 8.284767 9.902357 5.642984 7.158255 46 H 2.464681 5.823909 7.985928 5.660257 4.879779 47 H 5.861763 9.675708 11.437201 3.502294 8.946357 48 H 4.859371 7.690040 9.841726 3.502637 7.271555 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603374 7.088690 5.365094 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732834 8.383658 6.650036 4.749590 27 C 5.245442 5.865418 7.108900 5.409912 4.138223 28 C 7.392306 7.861866 9.489780 7.729409 5.999481 29 C 6.610727 7.130274 8.379835 6.687453 5.526620 30 C 7.577020 8.042874 9.495495 7.752637 6.331794 31 C 8.953958 9.365197 10.796292 9.062245 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776405 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536347 4.482859 5.100822 7.351648 7.021397 45 H 6.385709 6.901389 8.648662 6.959648 4.881138 46 H 4.594427 5.280512 6.270733 4.645638 3.732075 47 H 8.330914 8.756763 10.470229 8.705882 6.895192 48 H 7.071354 7.565030 8.629139 7.012058 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349136 6.862214 4.599584 5.043265 22 C 6.704691 7.352602 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852173 1.474276 9.311256 9.223083 25 C 4.978980 4.408325 7.282289 5.663762 5.153868 26 C 9.169274 9.210809 2.517325 10.538453 10.578890 27 C 8.163113 7.639640 2.491490 9.469027 9.013870 28 C 10.367616 10.208164 3.789811 11.729840 11.589800 29 C 9.485672 8.809728 3.773640 10.775155 10.174500 30 C 10.517378 10.035920 4.287102 11.845263 11.413815 31 C 11.864766 11.255445 5.718507 13.178614 12.624202 32 H 2.750896 3.876255 4.322156 3.984879 4.845091 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836607 4.174889 5.123203 35 H 4.565013 3.869973 4.131132 5.585961 5.018163 36 H 3.362848 3.040206 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608112 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831678 7.139716 4.450824 5.403225 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869244 4.967887 7.983628 6.454357 5.624059 45 H 9.290052 9.599453 2.749768 10.661458 10.941701 46 H 7.407737 6.687136 2.681326 8.668644 8.049170 47 H 11.295236 11.234986 4.663498 12.666218 12.615500 48 H 9.825473 8.892476 4.640288 11.060881 10.224635 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839753 2.544290 9.852857 0.000000 25 C 2.099300 7.726480 5.714978 7.955394 0.000000 26 C 8.875187 3.033594 11.155467 1.407359 9.061690 27 C 8.005733 3.787586 9.819182 1.406742 7.766093 28 C 9.906615 4.420053 12.263451 2.432184 9.877009 29 C 9.132831 4.971544 11.056243 2.432801 8.698196 30 C 10.030193 5.233262 12.225948 2.812984 9.717281 31 C 11.251778 6.640946 13.499039 4.244404 10.786684 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204178 3.880210 6.150010 4.680577 3.884507 34 H 2.654903 4.680618 5.113580 6.093697 4.152868 35 H 6.456106 4.891781 5.747512 4.941341 6.583142 36 H 6.208145 5.794539 4.340704 6.430785 6.653403 37 H 7.054753 4.629002 5.956886 5.383530 7.647210 38 H 3.701922 5.725668 5.151949 5.657164 3.169139 39 H 4.719680 7.344116 3.376254 7.485186 4.333125 40 H 5.114511 8.551392 2.165327 10.020867 6.413970 41 H 5.820791 9.491720 2.147166 9.899292 5.615325 42 H 1.080709 7.015493 5.214597 8.233766 3.158159 43 H 7.691475 1.079839 9.873626 2.951798 8.542235 44 H 3.144191 8.541934 6.317293 8.514278 1.081201 45 H 9.025841 2.735239 11.396487 2.167968 9.439393 46 H 7.414922 4.055582 8.920454 2.150531 7.071585 47 H 10.751757 5.077399 13.250591 3.414141 10.781622 48 H 9.458761 5.912897 11.210285 3.415039 8.798251 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543624 8.420741 33 H 5.753154 5.001347 6.857103 6.237571 7.073150 34 H 7.117999 6.557214 8.337214 7.862490 8.673846 35 H 6.287006 4.730662 7.231968 5.922397 7.082215 36 H 7.731968 6.402575 8.796781 7.649089 8.767495 37 H 6.554495 5.575763 7.657487 6.834773 7.786507 38 H 6.978264 5.316497 7.832702 6.389634 7.582382 39 H 8.873340 7.093606 9.763108 8.171218 9.456940 40 H 11.189113 10.287414 12.429444 11.621088 12.635038 41 H 11.280724 9.560061 12.219479 10.643702 11.936062 42 H 9.201891 8.559968 10.313879 9.743607 10.567750 43 H 2.922727 4.331395 4.262084 5.333496 5.311483 44 H 9.617358 8.175384 10.319327 8.984242 10.033906 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391493 3.253423 0.000000 34 H 10.035039 2.624604 1.777895 0.000000 35 H 8.327133 3.063753 4.293680 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100369 2.477619 4.869489 4.902229 1.773601 38 H 8.749105 4.050800 2.623461 3.475720 3.515340 39 H 10.607601 4.338709 4.556628 4.591120 3.577913 40 H 13.995227 4.506993 6.160087 4.655283 6.451555 41 H 13.084066 5.825242 6.625251 6.122083 5.582201 42 H 11.835758 4.954638 3.585173 2.555093 6.888364 43 H 6.648647 5.159466 4.729092 5.471395 5.943887 44 H 11.004826 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864612 5.936757 7.126598 6.755718 46 H 4.603403 5.596524 4.538537 6.066277 3.864382 47 H 2.682276 8.978471 7.732634 9.167373 8.253991 48 H 2.681948 8.070715 6.738270 8.390481 6.131574 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744476 2.431736 0.000000 40 H 4.945110 6.147864 6.083875 4.957019 0.000000 41 H 4.553718 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379826 4.749975 43 H 6.824719 5.582048 6.726634 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239855 45 H 8.044817 6.774713 7.494904 9.373501 11.223226 46 H 5.568668 4.953039 4.426557 6.084759 9.539655 47 H 9.784074 8.576070 8.855131 10.816779 13.327648 48 H 7.891432 7.240304 6.482567 8.147990 11.964918 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538550 7.691856 0.000000 44 H 5.900400 4.174195 9.359147 0.000000 45 H 11.714877 9.230566 2.256951 10.077101 0.000000 46 H 8.548105 8.031493 4.806124 7.457664 4.302994 47 H 13.267253 11.111913 4.707957 11.229759 2.452759 48 H 10.590154 10.157868 6.355352 8.966704 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368059675 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 968. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 968. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3148 646. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 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 0.000000694 -0.000003395 -0.000002454 2 9 0.000000440 -0.000002906 -0.000000867 3 9 -0.000000065 0.000000866 -0.000000216 4 8 -0.000000281 0.000001581 0.000000657 5 7 -0.000000223 -0.000001190 0.000003205 6 7 0.000000135 -0.000000094 -0.000001548 7 7 -0.000000566 0.000000237 0.000004248 8 7 -0.000000556 -0.000001469 0.000005996 9 7 -0.000000304 0.000003602 -0.000000035 10 6 0.000000000 -0.000000047 0.000000110 11 6 0.000000278 -0.000000506 -0.000001862 12 6 0.000000029 -0.000001608 0.000001485 13 6 -0.000000016 0.000000172 -0.000000008 14 6 0.000000215 0.000001121 -0.000003189 15 6 0.000000318 -0.000001152 -0.000001826 16 6 0.000000236 -0.000001261 -0.000000369 17 6 -0.000000248 0.000001860 0.000000365 18 6 0.000000342 -0.000001068 -0.000001650 19 6 0.000000185 -0.000001055 -0.000000527 20 6 -0.000000282 0.000002118 0.000000287 21 6 -0.000000136 -0.000002466 0.000004380 22 6 0.000000562 -0.000002881 -0.000002104 23 6 -0.000000122 0.000000627 -0.000000151 24 6 0.000000160 -0.000000103 -0.000001327 25 6 -0.000000469 -0.000000044 0.000005609 26 6 0.000000381 -0.000000990 -0.000001512 27 6 -0.000000076 0.000001794 -0.000000825 28 6 0.000000174 0.000000019 -0.000001446 29 6 -0.000000045 0.000002714 -0.000000265 30 6 0.000000012 0.000001852 -0.000000707 31 6 -0.000000880 0.000002545 -0.000000002 32 1 0.000000464 -0.000001638 -0.000002357 33 1 0.000000022 -0.000001681 0.000001580 34 1 0.000000253 -0.000002927 0.000001008 35 1 0.000000022 0.000002279 -0.000002757 36 1 0.000000170 0.000001551 -0.000003258 37 1 0.000000410 0.000000744 -0.000004568 38 1 -0.000000420 0.000001650 0.000001974 39 1 -0.000000451 0.000002992 0.000000710 40 1 0.000000369 -0.000002208 -0.000000879 41 1 -0.000000490 0.000003428 0.000000582 42 1 0.000000023 -0.000003650 0.000003882 43 1 0.000000751 -0.000003882 -0.000002337 44 1 -0.000000899 0.000001123 0.000006771 45 1 0.000000500 -0.000002405 -0.000001932 46 1 -0.000000259 0.000002419 -0.000000600 47 1 0.000000190 -0.000000753 -0.000001332 48 1 -0.000000545 0.000004086 0.000000060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000498 RMS 0.000000056 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 Trust test= 0.00D+00 RLast= 3.73D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00057 0.00241 0.00299 0.00342 0.00530 Eigenvalues --- 0.00712 0.00964 0.01415 0.01434 0.01478 Eigenvalues --- 0.01719 0.01751 0.01921 0.02004 0.02021 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02131 Eigenvalues --- 0.02135 0.02144 0.02162 0.02166 0.02190 Eigenvalues --- 0.02199 0.02227 0.02235 0.02259 0.02403 Eigenvalues --- 0.02445 0.02622 0.02912 0.03777 0.04271 Eigenvalues --- 0.04762 0.04889 0.05286 0.05502 0.05572 Eigenvalues --- 0.05621 0.05813 0.05931 0.06501 0.07167 Eigenvalues --- 0.07907 0.08284 0.08394 0.09409 0.12638 Eigenvalues --- 0.14041 0.14885 0.15588 0.15972 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16013 0.16033 Eigenvalues --- 0.16040 0.16061 0.16158 0.16302 0.17131 Eigenvalues --- 0.17841 0.18812 0.19357 0.20236 0.21956 Eigenvalues --- 0.22436 0.22745 0.22931 0.23905 0.23987 Eigenvalues --- 0.24151 0.24391 0.24860 0.24984 0.24994 Eigenvalues --- 0.25105 0.25589 0.25782 0.26100 0.26371 Eigenvalues --- 0.26911 0.28284 0.28545 0.28878 0.30413 Eigenvalues --- 0.30942 0.31718 0.33182 0.34309 0.34440 Eigenvalues --- 0.34548 0.34659 0.34709 0.34844 0.35146 Eigenvalues --- 0.35300 0.35435 0.35458 0.35537 0.35603 Eigenvalues --- 0.35651 0.35668 0.35714 0.35943 0.36115 Eigenvalues --- 0.36284 0.40591 0.41074 0.41365 0.41689 Eigenvalues --- 0.42100 0.42551 0.43992 0.44229 0.45225 Eigenvalues --- 0.45699 0.46173 0.46343 0.46841 0.47117 Eigenvalues --- 0.47166 0.48235 0.48983 0.49707 0.50504 Eigenvalues --- 0.51194 0.53040 0.53710 0.54954 0.59454 Eigenvalues --- 0.62301 0.63623 1.25294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-5.40462359D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.18098 0.81902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 -0.00000 0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 -0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 -0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 0.00000 -0.00000 2.62402 R46 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 -0.00000 0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 -0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 -0.00000 0.00000 0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 -0.00000 0.00000 0.00000 1.87060 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 -0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 0.00000 -0.00000 1.94566 A16 1.97983 0.00000 -0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 -0.00000 0.00000 1.85171 A18 1.91841 0.00000 -0.00000 0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 -0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88910 0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 0.00000 0.00000 1.89739 A25 1.94228 0.00000 -0.00000 0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 0.00000 -0.00000 0.00000 2.14551 A28 2.11001 0.00000 -0.00000 0.00000 -0.00000 2.11001 A29 2.02766 0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 0.00000 -0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A33 1.89901 -0.00000 0.00000 -0.00000 0.00000 1.89901 A34 1.89551 -0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 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0.00000 1.92913 A55 2.14359 0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 -0.00000 -0.00000 0.00000 0.00000 2.21045 A57 1.92705 -0.00000 -0.00000 0.00000 -0.00000 1.92705 A58 2.10392 0.00000 0.00000 -0.00000 0.00000 2.10392 A59 2.25221 -0.00000 -0.00000 0.00000 -0.00000 2.25221 A60 2.06865 0.00000 -0.00000 0.00000 0.00000 2.06865 A61 2.08414 0.00000 0.00000 -0.00000 0.00000 2.08414 A62 2.13039 -0.00000 0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08916 0.00000 0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 -0.00000 -0.00000 0.00000 -0.00000 2.06932 A66 2.00289 -0.00000 -0.00000 0.00000 0.00000 2.00289 A67 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 -0.00000 -0.00000 0.00000 0.00000 2.15712 A69 2.11127 -0.00000 -0.00000 0.00000 -0.00000 2.11127 A70 2.10106 0.00000 -0.00000 0.00000 0.00000 2.10106 A71 2.07085 0.00000 0.00000 -0.00000 0.00000 2.07085 A72 2.11165 -0.00000 -0.00000 0.00000 -0.00000 2.11165 A73 2.07520 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.891243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778966 2.571633 2 9 0 -3.577952 -1.141530 1.742138 3 9 0 -7.049224 -1.128226 -1.422028 4 8 0 -0.882561 0.275581 -1.278998 5 7 0 -2.123222 2.064601 0.713489 6 7 0 1.551767 -1.020311 0.239907 7 7 0 -1.800098 2.771366 -0.406082 8 7 0 -3.448393 3.818613 0.736215 9 7 0 8.669029 0.995249 -1.657402 10 6 0 -1.573941 -0.217079 -0.145679 11 6 0 -0.893070 -1.575055 0.259512 12 6 0 -1.444153 0.809581 1.015617 13 6 0 -3.058589 -0.466746 -0.481633 14 6 0 -0.817746 -2.545989 -0.933342 15 6 0 0.480079 -1.401029 0.869804 16 6 0 -3.987632 -0.912015 0.464219 17 6 0 -3.547643 -0.258113 -1.777350 18 6 0 2.666311 -0.991907 1.061878 19 6 0 -5.326999 -1.141926 0.182985 20 6 0 -4.884462 -0.474668 -2.111950 21 6 0 -3.106101 2.705557 1.374900 22 6 0 2.426610 -1.372706 2.361095 23 6 0 -5.751807 -0.913174 -1.120123 24 6 0 3.961477 -0.571615 0.496733 25 6 0 -2.626070 3.808180 -0.345813 26 6 0 5.140296 -0.573755 1.265523 27 6 0 4.034165 -0.154693 -0.844840 28 6 0 6.350457 -0.172458 0.718018 29 6 0 5.239568 0.248577 -1.403870 30 6 0 6.409262 0.243008 -0.624702 31 6 0 7.655317 0.657673 -1.194231 32 1 0 -1.532360 -2.017113 1.027984 33 1 0 -0.385847 1.023951 1.176971 34 1 0 -1.875800 0.421029 1.936864 35 1 0 -0.169073 -2.144323 -1.712792 36 1 0 -1.810880 -2.717467 -1.355352 37 1 0 -0.414381 -3.507625 -0.605140 38 1 0 -1.073538 1.232822 -1.346123 39 1 0 -2.850974 0.076225 -2.536225 40 1 0 -6.007232 -1.485303 0.952573 41 1 0 -5.250236 -0.309643 -3.118747 42 1 0 -3.528014 2.336162 2.298734 43 1 0 3.116161 -1.435537 3.189722 44 1 0 -2.627396 4.577367 -1.105645 45 1 0 5.118952 -0.893900 2.301302 46 1 0 3.130185 -0.150651 -1.441444 47 1 0 7.251167 -0.179645 1.321751 48 1 0 5.281557 0.568438 -2.439278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664950 4.289592 6.326047 0.000000 5 N 5.154162 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760749 3.148390 4.821464 7 N 6.012498 4.804828 6.617574 2.798714 1.362852 8 N 7.242320 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888415 15.862787 9.586134 11.101231 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741721 2.981236 6.412023 2.421941 1.458592 13 C 5.065703 2.381224 4.152959 2.433504 2.951431 14 C 3.921362 4.092607 6.409383 2.843403 5.066938 15 C 1.766359 4.158836 7.875107 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310495 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282990 10.028958 4.436295 5.692385 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043646 3.893274 6.170002 4.229904 1.346974 22 C 1.723820 6.040804 10.206039 5.188231 5.935542 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662821 11.190487 5.228351 6.634771 25 C 7.157131 5.455753 6.714956 4.048446 2.101200 26 C 4.722809 8.749708 12.494590 6.593236 7.747539 27 C 5.000041 8.100039 11.141024 4.954575 6.728081 28 C 6.100675 10.028022 13.603116 7.517005 8.764000 29 C 6.319860 9.464587 12.365691 6.123461 7.873489 30 C 6.794617 10.356801 13.551637 7.321191 8.826791 31 C 8.221954 11.749286 14.814347 8.546844 10.061743 32 H 2.777719 2.336901 6.101514 3.316753 4.136232 33 H 3.335419 3.898494 7.469087 2.615066 2.077556 34 H 3.494964 2.318799 6.359769 3.368894 2.063781 35 H 4.400180 4.956066 6.960853 2.559917 5.236466 36 H 4.789076 3.898791 5.474522 3.134636 5.219755 37 H 3.803973 4.595248 7.095773 3.871166 5.975670 38 H 5.272432 4.631090 6.425662 0.978411 2.456765 39 H 6.527215 4.507307 4.507487 2.344145 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952776 3.522305 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235957 6.770069 44 H 8.088954 6.459040 7.225403 4.645413 3.142838 45 H 4.451578 8.718378 12.727239 7.085505 7.982667 46 H 4.934780 7.491071 10.226261 4.038588 6.095028 47 H 6.796706 10.879879 14.592098 8.551530 9.658458 48 H 7.142981 9.944804 12.488460 6.279200 8.185914 6 7 8 9 10 6 N 0.000000 7 N 5.101874 0.000000 8 N 6.975895 2.262398 0.000000 9 N 7.636601 10.692194 12.670150 0.000000 10 C 3.250217 3.008282 4.536311 10.424657 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595242 2.448781 3.626198 10.462119 1.555470 13 C 4.699195 3.474893 4.472069 11.876737 1.542523 14 C 3.052671 5.432981 7.086316 10.152021 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544997 4.371502 4.769025 12.974205 2.584728 17 C 5.536629 3.756599 4.790361 12.281384 2.561159 18 C 1.385153 6.022121 7.786961 6.883015 4.476415 19 C 6.880077 5.300933 5.333121 14.277372 3.879280 20 C 6.874155 4.791662 5.348513 13.640542 3.859031 21 C 6.071741 2.209496 1.328148 12.278994 3.633384 22 C 2.321416 6.534192 8.006603 7.792517 4.860432 23 C 7.429897 5.449927 5.580459 14.556485 4.346108 24 C 2.464546 6.722079 8.616125 5.408919 5.583837 25 C 6.411842 1.326968 1.359084 11.713757 4.165302 26 C 3.758835 7.883728 9.661193 4.843265 6.870203 27 C 2.843988 6.541633 8.618327 4.844026 5.651864 28 C 4.896414 8.738493 10.580474 3.518798 7.971452 29 C 4.232251 7.544331 9.633575 3.518949 6.944334 30 C 5.093013 8.592670 10.574044 2.595936 8.010784 31 C 6.490432 9.720790 11.705150 1.164516 9.329730 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968408 2.749477 4.169363 9.488165 2.168208 34 H 4.087216 3.319520 3.931690 11.155352 2.198928 35 H 2.835089 5.341510 7.232439 9.379341 2.853728 36 H 4.090548 5.570325 7.055242 11.122229 2.787721 37 H 3.281246 6.433161 8.042277 10.192716 3.519002 38 H 3.805828 1.943884 4.081957 9.750433 1.947738 39 H 5.319157 3.592442 5.007119 11.589970 2.726087 40 H 7.606745 6.137194 5.892876 15.111510 4.740107 41 H 7.619243 5.362334 5.928732 14.056465 4.728937 42 H 6.427197 3.239001 2.155334 12.892514 4.038886 43 H 3.364692 7.402530 8.758947 7.761293 5.882737 44 H 7.114064 2.106050 2.154574 11.863609 5.001801 45 H 4.121909 8.284767 9.902357 5.642984 7.158255 46 H 2.464681 5.823903 7.985921 5.660257 4.879777 47 H 5.861763 9.675706 11.437198 3.502294 8.946356 48 H 4.859371 7.690033 9.841717 3.502637 7.271553 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488141 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852932 5.853291 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200571 6.560047 24 C 4.962841 5.603372 7.088689 5.365094 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198078 6.732833 8.383658 6.650036 4.749590 27 C 5.245442 5.865415 7.108899 5.409914 4.138223 28 C 7.392306 7.861864 9.489779 7.729410 5.999481 29 C 6.610727 7.130270 8.379833 6.687454 5.526620 30 C 7.577020 8.042871 9.495494 7.752638 6.331794 31 C 8.953958 9.365194 10.796291 9.062246 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593204 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108048 3.433496 5.622499 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451920 5.663325 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536347 4.482859 5.100823 7.351648 7.021397 45 H 6.385709 6.901389 8.648662 6.959648 4.881138 46 H 4.594427 5.280508 6.270732 4.645640 3.732075 47 H 8.330914 8.756762 10.470229 8.705882 6.895192 48 H 7.071354 7.565026 8.629137 7.012061 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349136 6.862213 4.599585 5.043265 22 C 6.704690 7.352602 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956460 7.852173 1.474276 9.311256 9.223083 25 C 4.978981 4.408326 7.282288 5.663762 5.153868 26 C 9.169274 9.210809 2.517325 10.538453 10.578890 27 C 8.163112 7.639639 2.491490 9.469026 9.013870 28 C 10.367615 10.208163 3.789811 11.729839 11.589800 29 C 9.485670 8.809728 3.773640 10.775154 10.174499 30 C 10.517377 10.035920 4.287102 11.845262 11.413814 31 C 11.864765 11.255444 5.718507 13.178613 12.624201 32 H 2.750896 3.876254 4.322157 3.984879 4.845091 33 H 4.150763 4.513165 3.659590 5.485802 5.770649 34 H 2.899228 4.129368 4.836606 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585962 5.018163 36 H 3.362848 3.040206 5.372690 4.148724 3.879368 37 H 4.544099 4.663769 4.312592 5.509219 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831678 7.139715 4.450825 5.403225 43 H 7.626685 8.394309 2.219661 8.967365 9.645774 44 H 5.869244 4.967888 7.983627 6.454358 5.624060 45 H 9.290052 9.599453 2.749768 10.661458 10.941701 46 H 7.407736 6.687135 2.681326 8.668643 8.049170 47 H 11.295235 11.234986 4.663498 12.666217 12.615500 48 H 9.825472 8.892475 4.640288 11.060880 10.224634 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839750 2.544290 9.852856 0.000000 25 C 2.099300 7.726481 5.714978 7.955391 0.000000 26 C 8.875186 3.033594 11.155467 1.407359 9.061688 27 C 8.005728 3.787586 9.819182 1.406742 7.766087 28 C 9.906612 4.420054 12.263451 2.432184 9.877006 29 C 9.132825 4.971544 11.056243 2.432801 8.698189 30 C 10.030189 5.233262 12.225948 2.812984 9.717275 31 C 11.251773 6.640946 13.499039 4.244404 10.786678 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880210 6.150010 4.680575 3.884507 34 H 2.654903 4.680618 5.113580 6.093695 4.152868 35 H 6.456106 4.891781 5.747513 4.941341 6.583141 36 H 6.208145 5.794539 4.340705 6.430786 6.653403 37 H 7.054753 4.629002 5.956887 5.383532 7.647210 38 H 3.701922 5.725669 5.151949 5.657162 3.169139 39 H 4.719680 7.344116 3.376254 7.485186 4.333126 40 H 5.114511 8.551392 2.165327 10.020867 6.413971 41 H 5.820792 9.491720 2.147166 9.899292 5.615325 42 H 1.080709 7.015493 5.214597 8.233763 3.158159 43 H 7.691475 1.079839 9.873626 2.951798 8.542236 44 H 3.144191 8.541934 6.317293 8.514275 1.081201 45 H 9.025841 2.735239 11.396487 2.167968 9.439393 46 H 7.414916 4.055581 8.920453 2.150531 7.071578 47 H 10.751754 5.077399 13.250591 3.414141 10.781620 48 H 9.458754 5.912897 11.210284 3.415039 8.798242 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543624 8.420741 33 H 5.753153 5.001343 6.857101 6.237566 7.073147 34 H 7.117998 6.557211 8.337213 7.862486 8.673843 35 H 6.287006 4.730664 7.231968 5.922398 7.082216 36 H 7.731968 6.402576 8.796781 7.649090 8.767496 37 H 6.554495 5.575766 7.657488 6.834776 7.786510 38 H 6.978263 5.316495 7.832701 6.389630 7.582379 39 H 8.873340 7.093606 9.763108 8.171217 9.456939 40 H 11.189112 10.287413 12.429443 11.621087 12.635037 41 H 11.280724 9.560061 12.219479 10.643702 11.936062 42 H 9.201889 8.559963 10.313876 9.743602 10.567745 43 H 2.922727 4.331395 4.262084 5.333496 5.311484 44 H 9.617356 8.175378 10.319324 8.984235 10.033901 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391489 3.253423 0.000000 34 H 10.035036 2.624604 1.777895 0.000000 35 H 8.327135 3.063753 4.293679 4.776393 0.000000 36 H 10.051190 2.499672 4.737256 4.548962 1.775327 37 H 9.100372 2.477619 4.869488 4.902229 1.773601 38 H 8.749102 4.050800 2.623462 3.475720 3.515340 39 H 10.607600 4.338709 4.556629 4.591119 3.577913 40 H 13.995226 4.506993 6.160087 4.655283 6.451555 41 H 13.084066 5.825241 6.625251 6.122083 5.582202 42 H 11.835753 4.954639 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729092 5.471395 5.943886 44 H 11.004819 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864612 5.936757 7.126598 6.755717 46 H 4.603403 5.596525 4.538532 6.066273 3.864384 47 H 2.682276 8.978471 7.732632 9.167372 8.253992 48 H 2.681948 8.070715 6.738265 8.390476 6.131576 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206395 4.744476 2.431736 0.000000 40 H 4.945110 6.147864 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468390 7.230286 4.530650 5.379826 4.749975 43 H 6.824718 5.582048 6.726635 8.407057 9.393807 44 H 7.344635 8.397323 3.695711 4.728301 7.239856 45 H 8.044817 6.774713 7.494904 9.373501 11.223225 46 H 5.568670 4.953043 4.426553 6.084758 9.539654 47 H 9.784075 8.576071 8.855131 10.816779 13.327647 48 H 7.891433 7.240308 6.482563 8.147989 11.964917 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538550 7.691856 0.000000 44 H 5.900401 4.174195 9.359148 0.000000 45 H 11.714877 9.230565 2.256952 10.077101 0.000000 46 H 8.548104 8.031487 4.806124 7.457657 4.302994 47 H 13.267253 11.111910 4.707957 11.229757 2.452759 48 H 10.590154 10.157861 6.355352 8.966695 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368714994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1647. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 593. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 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 0.000000686 -0.000003393 -0.000002429 2 9 0.000000442 -0.000002917 -0.000000852 3 9 -0.000000062 0.000000858 -0.000000220 4 8 -0.000000275 0.000001582 0.000000657 5 7 -0.000000217 -0.000001226 0.000003240 6 7 0.000000184 -0.000000105 -0.000001529 7 7 -0.000000521 0.000000276 0.000004223 8 7 -0.000000523 -0.000001520 0.000005958 9 7 -0.000000431 0.000003528 0.000000021 10 6 -0.000000002 -0.000000048 0.000000096 11 6 0.000000278 -0.000000518 -0.000001872 12 6 0.000000035 -0.000001614 0.000001480 13 6 -0.000000011 0.000000179 -0.000000004 14 6 0.000000213 0.000001126 -0.000003190 15 6 0.000000328 -0.000001136 -0.000001832 16 6 0.000000221 -0.000001258 -0.000000383 17 6 -0.000000259 0.000001870 0.000000363 18 6 0.000000335 -0.000001063 -0.000001671 19 6 0.000000187 -0.000001067 -0.000000534 20 6 -0.000000287 0.000002121 0.000000294 21 6 -0.000000174 -0.000002415 0.000004360 22 6 0.000000579 -0.000002860 -0.000002136 23 6 -0.000000109 0.000000630 -0.000000149 24 6 0.000000166 -0.000000095 -0.000001315 25 6 -0.000000537 -0.000000010 0.000005658 26 6 0.000000273 -0.000000963 -0.000001515 27 6 -0.000000123 0.000001728 -0.000000753 28 6 0.000000134 -0.000000033 -0.000001187 29 6 -0.000000270 0.000002670 -0.000000407 30 6 -0.000000137 0.000001795 -0.000000633 31 6 -0.000000351 0.000002742 -0.000000243 32 1 0.000000462 -0.000001641 -0.000002354 33 1 0.000000029 -0.000001677 0.000001581 34 1 0.000000251 -0.000002931 0.000001010 35 1 0.000000022 0.000002281 -0.000002756 36 1 0.000000168 0.000001550 -0.000003259 37 1 0.000000412 0.000000741 -0.000004567 38 1 -0.000000426 0.000001648 0.000001984 39 1 -0.000000450 0.000002998 0.000000709 40 1 0.000000371 -0.000002214 -0.000000881 41 1 -0.000000489 0.000003430 0.000000584 42 1 0.000000024 -0.000003660 0.000003884 43 1 0.000000741 -0.000003884 -0.000002343 44 1 -0.000000893 0.000001109 0.000006777 45 1 0.000000507 -0.000002376 -0.000001944 46 1 -0.000000232 0.000002406 -0.000000605 47 1 0.000000237 -0.000000727 -0.000001331 48 1 -0.000000506 0.000004080 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000001850 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 0.000000011 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= 3.05D-11 DEPred=-1.89D-12 R=-1.61D+01 Trust test=-1.61D+01 RLast= 4.57D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00239 0.00295 0.00370 0.00532 Eigenvalues --- 0.00713 0.00963 0.01413 0.01431 0.01475 Eigenvalues --- 0.01732 0.01751 0.01924 0.02005 0.02021 Eigenvalues --- 0.02081 0.02088 0.02107 0.02121 0.02131 Eigenvalues --- 0.02135 0.02144 0.02162 0.02166 0.02191 Eigenvalues --- 0.02199 0.02227 0.02235 0.02259 0.02405 Eigenvalues --- 0.02445 0.02627 0.02919 0.03779 0.04547 Eigenvalues --- 0.04798 0.04929 0.05306 0.05505 0.05616 Eigenvalues --- 0.05625 0.05848 0.05923 0.06527 0.07217 Eigenvalues --- 0.07920 0.08313 0.08402 0.09412 0.12675 Eigenvalues --- 0.14293 0.14990 0.15744 0.15973 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16013 0.16033 Eigenvalues --- 0.16040 0.16068 0.16159 0.16347 0.17206 Eigenvalues --- 0.17834 0.18827 0.19493 0.20312 0.21978 Eigenvalues --- 0.22432 0.22758 0.23039 0.23974 0.23996 Eigenvalues --- 0.24172 0.24401 0.24863 0.24993 0.25036 Eigenvalues --- 0.25122 0.25596 0.25791 0.26113 0.26399 Eigenvalues --- 0.27079 0.28270 0.28613 0.28954 0.30646 Eigenvalues --- 0.31006 0.31784 0.33136 0.34346 0.34442 Eigenvalues --- 0.34549 0.34656 0.34713 0.34864 0.35147 Eigenvalues --- 0.35322 0.35436 0.35472 0.35537 0.35614 Eigenvalues --- 0.35653 0.35670 0.35736 0.35947 0.36132 Eigenvalues --- 0.36259 0.40727 0.41194 0.41397 0.41680 Eigenvalues --- 0.42102 0.42565 0.44011 0.44413 0.45286 Eigenvalues --- 0.45728 0.46214 0.46376 0.46851 0.47124 Eigenvalues --- 0.47192 0.48247 0.48990 0.49769 0.50788 Eigenvalues --- 0.51204 0.53103 0.53755 0.54982 0.59614 Eigenvalues --- 0.62290 0.63793 1.25529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-1.46607836D-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: 0.89177 0.10823 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.425223D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571633 2 9 0 -3.577952 -1.141530 1.742137 3 9 0 -7.049224 -1.128228 -1.422029 4 8 0 -0.882561 0.275583 -1.278998 5 7 0 -2.123224 2.064602 0.713490 6 7 0 1.551768 -1.020310 0.239907 7 7 0 -1.800100 2.771367 -0.406081 8 7 0 -3.448396 3.818612 0.736216 9 7 0 8.669031 0.995244 -1.657403 10 6 0 -1.573941 -0.217078 -0.145679 11 6 0 -0.893069 -1.575054 0.259512 12 6 0 -1.444153 0.809582 1.015618 13 6 0 -3.058589 -0.466746 -0.481633 14 6 0 -0.817745 -2.545988 -0.933342 15 6 0 0.480079 -1.401028 0.869804 16 6 0 -3.987632 -0.912016 0.464219 17 6 0 -3.547643 -0.258113 -1.777351 18 6 0 2.666312 -0.991906 1.061878 19 6 0 -5.326999 -1.141927 0.182984 20 6 0 -4.884461 -0.474668 -2.111950 21 6 0 -3.106103 2.705556 1.374901 22 6 0 2.426610 -1.372704 2.361096 23 6 0 -5.751807 -0.913176 -1.120124 24 6 0 3.961478 -0.571614 0.496732 25 6 0 -2.626073 3.808180 -0.345812 26 6 0 5.140297 -0.573755 1.265523 27 6 0 4.034166 -0.154694 -0.844841 28 6 0 6.350458 -0.172459 0.718018 29 6 0 5.239569 0.248575 -1.403870 30 6 0 6.409263 0.243006 -0.624703 31 6 0 7.655319 0.657669 -1.194232 32 1 0 -1.532360 -2.017112 1.027984 33 1 0 -0.385848 1.023953 1.176972 34 1 0 -1.875800 0.421029 1.936864 35 1 0 -0.169073 -2.144321 -1.712792 36 1 0 -1.810879 -2.717466 -1.355353 37 1 0 -0.414380 -3.507623 -0.605140 38 1 0 -1.073539 1.232824 -1.346122 39 1 0 -2.850974 0.076225 -2.536225 40 1 0 -6.007231 -1.485305 0.952572 41 1 0 -5.250236 -0.309643 -3.118748 42 1 0 -3.528016 2.336161 2.298735 43 1 0 3.116161 -1.435534 3.189723 44 1 0 -2.627400 4.577367 -1.105644 45 1 0 5.118952 -0.893900 2.301302 46 1 0 3.130187 -0.150651 -1.441444 47 1 0 7.251168 -0.179647 1.321751 48 1 0 5.281558 0.568435 -2.439279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154161 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760749 3.148391 4.821465 7 N 6.012497 4.804827 6.617574 2.798714 1.362852 8 N 7.242319 5.062773 6.488082 4.816394 2.198443 9 N 9.384058 12.888416 15.862788 9.586136 11.101235 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741720 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092607 6.409382 2.843403 5.066938 15 C 1.766359 4.158836 7.875107 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282990 10.028958 4.436296 5.692386 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043645 3.893273 6.170002 4.229904 1.346974 22 C 1.723820 6.040804 10.206039 5.188231 5.935542 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190487 5.228352 6.634773 25 C 7.157130 5.455753 6.714956 4.048446 2.101200 26 C 4.722808 8.749708 12.494590 6.593237 7.747542 27 C 5.000042 8.100040 11.141025 4.954577 6.728084 28 C 6.100675 10.028023 13.603116 7.517006 8.764003 29 C 6.319860 9.464588 12.365692 6.123463 7.873493 30 C 6.794617 10.356801 13.551637 7.321192 8.826795 31 C 8.221954 11.749287 14.814347 8.546845 10.061748 32 H 2.777719 2.336901 6.101513 3.316753 4.136232 33 H 3.335418 3.898494 7.469087 2.615065 2.077556 34 H 3.494963 2.318799 6.359769 3.368894 2.063781 35 H 4.400180 4.956065 6.960852 2.559917 5.236467 36 H 4.789076 3.898791 5.474521 3.134637 5.219755 37 H 3.803974 4.595247 7.095772 3.871166 5.975670 38 H 5.272431 4.631089 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952774 3.522305 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235957 6.770069 44 H 8.088953 6.459039 7.225402 4.645413 3.142838 45 H 4.451578 8.718379 12.727239 7.085506 7.982668 46 H 4.934780 7.491072 10.226261 4.038590 6.095032 47 H 6.796706 10.879880 14.592099 8.551531 9.658461 48 H 7.142981 9.944805 12.488461 6.279202 8.185919 6 7 8 9 10 6 N 0.000000 7 N 5.101876 0.000000 8 N 6.975896 2.262398 0.000000 9 N 7.636601 10.692199 12.670156 0.000000 10 C 3.250217 3.008282 4.536311 10.424658 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595243 2.448781 3.626198 10.462122 1.555470 13 C 4.699196 3.474892 4.472069 11.876738 1.542523 14 C 3.052670 5.432981 7.086316 10.152019 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371501 4.769025 12.974206 2.584728 17 C 5.536629 3.756599 4.790360 12.281385 2.561159 18 C 1.385153 6.022123 7.786962 6.883015 4.476415 19 C 6.880077 5.300933 5.333120 14.277373 3.879280 20 C 6.874155 4.791661 5.348513 13.640543 3.859031 21 C 6.071742 2.209496 1.328148 12.278999 3.633384 22 C 2.321416 6.534193 8.006603 7.792517 4.860432 23 C 7.429897 5.449926 5.580458 14.556486 4.346108 24 C 2.464546 6.722082 8.616128 5.408919 5.583838 25 C 6.411843 1.326968 1.359084 11.713763 4.165302 26 C 3.758835 7.883731 9.661196 4.843265 6.870204 27 C 2.843988 6.541637 8.618331 4.844026 5.651865 28 C 4.896414 8.738496 10.580478 3.518798 7.971453 29 C 4.232251 7.544336 9.633580 3.518949 6.944336 30 C 5.093013 8.592675 10.574048 2.595936 8.010786 31 C 6.490432 9.720795 11.705156 1.164516 9.329731 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968410 2.749477 4.169363 9.488168 2.168208 34 H 4.087217 3.319520 3.931689 11.155355 2.198928 35 H 2.835088 5.341510 7.232439 9.379339 2.853728 36 H 4.090548 5.570325 7.055242 11.122228 2.787721 37 H 3.281245 6.433162 8.042277 10.192714 3.519002 38 H 3.805830 1.943884 4.081958 9.750436 1.947738 39 H 5.319157 3.592442 5.007119 11.589971 2.726087 40 H 7.606745 6.137193 5.892875 15.111511 4.740107 41 H 7.619243 5.362333 5.928732 14.056466 4.728937 42 H 6.427198 3.239001 2.155334 12.892519 4.038886 43 H 3.364692 7.402530 8.758947 7.761293 5.882737 44 H 7.114066 2.106050 2.154574 11.863617 5.001801 45 H 4.121909 8.284769 9.902359 5.642984 7.158256 46 H 2.464681 5.823907 7.985925 5.660257 4.879778 47 H 5.861763 9.675709 11.437202 3.502294 8.946357 48 H 4.859371 7.690038 9.841723 3.502637 7.271554 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603373 7.088690 5.365094 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732835 8.383658 6.650035 4.749590 27 C 5.245442 5.865417 7.108900 5.409913 4.138223 28 C 7.392306 7.861866 9.489780 7.729409 5.999481 29 C 6.610727 7.130273 8.379834 6.687453 5.526620 30 C 7.577020 8.042873 9.495495 7.752637 6.331794 31 C 8.953958 9.365197 10.796292 9.062245 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108048 3.433496 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451920 5.663325 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536347 4.482859 5.100822 7.351647 7.021398 45 H 6.385709 6.901390 8.648662 6.959647 4.881138 46 H 4.594427 5.280510 6.270733 4.645640 3.732075 47 H 8.330913 8.756764 10.470229 8.705881 6.895192 48 H 7.071354 7.565029 8.629138 7.012059 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349136 6.862214 4.599584 5.043265 22 C 6.704690 7.352602 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311256 9.223083 25 C 4.978980 4.408325 7.282290 5.663761 5.153868 26 C 9.169274 9.210810 2.517325 10.538453 10.578890 27 C 8.163113 7.639640 2.491490 9.469027 9.013871 28 C 10.367616 10.208164 3.789811 11.729840 11.589800 29 C 9.485671 8.809729 3.773640 10.775155 10.174500 30 C 10.517378 10.035920 4.287102 11.845263 11.413815 31 C 11.864766 11.255445 5.718507 13.178613 12.624202 32 H 2.750896 3.876254 4.322156 3.984879 4.845091 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836607 4.174889 5.123203 35 H 4.565013 3.869973 4.131132 5.585962 5.018163 36 H 3.362848 3.040206 5.372690 4.148723 3.879368 37 H 4.544099 4.663768 4.312591 5.509218 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831678 7.139716 4.450825 5.403226 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869244 4.967887 7.983629 6.454357 5.624059 45 H 9.290052 9.599454 2.749768 10.661458 10.941702 46 H 7.407737 6.687136 2.681326 8.668644 8.049171 47 H 11.295236 11.234986 4.663498 12.666218 12.615500 48 H 9.825473 8.892476 4.640288 11.060881 10.224635 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839753 2.544290 9.852857 0.000000 25 C 2.099300 7.726481 5.714978 7.955394 0.000000 26 C 8.875188 3.033594 11.155467 1.407359 9.061692 27 C 8.005731 3.787586 9.819182 1.406742 7.766092 28 C 9.906615 4.420053 12.263452 2.432184 9.877010 29 C 9.132829 4.971544 11.056244 2.432801 8.698195 30 C 10.030193 5.233262 12.225949 2.812984 9.717281 31 C 11.251777 6.640946 13.499040 4.244403 10.786684 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880210 6.150010 4.680577 3.884507 34 H 2.654903 4.680618 5.113580 6.093696 4.152868 35 H 6.456106 4.891781 5.747512 4.941341 6.583141 36 H 6.208145 5.794539 4.340704 6.430785 6.653403 37 H 7.054753 4.629002 5.956886 5.383530 7.647210 38 H 3.701922 5.725669 5.151949 5.657164 3.169139 39 H 4.719681 7.344116 3.376254 7.485187 4.333125 40 H 5.114511 8.551392 2.165327 10.020867 6.413970 41 H 5.820792 9.491720 2.147167 9.899292 5.615325 42 H 1.080709 7.015493 5.214598 8.233765 3.158159 43 H 7.691474 1.079839 9.873626 2.951798 8.542236 44 H 3.144191 8.541934 6.317292 8.514278 1.081201 45 H 9.025843 2.735239 11.396488 2.167968 9.439395 46 H 7.414920 4.055582 8.920454 2.150531 7.071582 47 H 10.751758 5.077399 13.250592 3.414141 10.781624 48 H 9.458759 5.912897 11.210285 3.415039 8.798249 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543624 8.420741 33 H 5.753155 5.001346 6.857103 6.237570 7.073150 34 H 7.117999 6.557213 8.337214 7.862488 8.673845 35 H 6.287006 4.730663 7.231968 5.922397 7.082215 36 H 7.731968 6.402575 8.796780 7.649089 8.767495 37 H 6.554494 5.575765 7.657486 6.834774 7.786508 38 H 6.978265 5.316497 7.832703 6.389634 7.582382 39 H 8.873340 7.093607 9.763109 8.171219 9.456940 40 H 11.189113 10.287413 12.429443 11.621087 12.635038 41 H 11.280725 9.560062 12.219480 10.643703 11.936063 42 H 9.201891 8.559966 10.313879 9.743605 10.567748 43 H 2.922727 4.331395 4.262084 5.333496 5.311483 44 H 9.617360 8.175383 10.319328 8.984241 10.033906 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391492 3.253423 0.000000 34 H 10.035038 2.624604 1.777895 0.000000 35 H 8.327134 3.063753 4.293680 4.776393 0.000000 36 H 10.051189 2.499672 4.737256 4.548962 1.775327 37 H 9.100369 2.477619 4.869489 4.902229 1.773601 38 H 8.749105 4.050800 2.623462 3.475720 3.515340 39 H 10.607601 4.338709 4.556629 4.591120 3.577913 40 H 13.995227 4.506993 6.160087 4.655283 6.451555 41 H 13.084066 5.825241 6.625251 6.122083 5.582201 42 H 11.835757 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729092 5.471395 5.943887 44 H 11.004826 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864612 5.936759 7.126599 6.755717 46 H 4.603403 5.596525 4.538535 6.066275 3.864383 47 H 2.682276 8.978471 7.732634 9.167373 8.253991 48 H 2.681948 8.070715 6.738268 8.390479 6.131575 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206395 4.744476 2.431736 0.000000 40 H 4.945110 6.147864 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468390 7.230286 4.530651 5.379827 4.749975 43 H 6.824719 5.582048 6.726635 8.407056 9.393807 44 H 7.344634 8.397323 3.695711 4.728300 7.239855 45 H 8.044817 6.774712 7.494906 9.373502 11.223225 46 H 5.568669 4.953041 4.426556 6.084759 9.539655 47 H 9.784074 8.576069 8.855133 10.816780 13.327648 48 H 7.891433 7.240306 6.482567 8.147990 11.964918 41 42 43 44 45 41 H 0.000000 42 H 6.270203 0.000000 43 H 10.538550 7.691855 0.000000 44 H 5.900400 4.174195 9.359148 0.000000 45 H 11.714877 9.230567 2.256951 10.077104 0.000000 46 H 8.548105 8.031490 4.806124 7.457662 4.302994 47 H 13.267254 11.111913 4.707957 11.229761 2.452759 48 H 10.590155 10.157865 6.355352 8.966702 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368212391 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3005. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2141 1090. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3005. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 3389 2507. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003419 -0.000002405 2 9 0.000000459 -0.000002927 -0.000000771 3 9 -0.000000106 0.000000869 -0.000000220 4 8 -0.000000253 0.000001562 0.000000649 5 7 -0.000000172 -0.000001479 0.000003401 6 7 0.000000165 -0.000000095 -0.000001500 7 7 -0.000000446 0.000000237 0.000004125 8 7 -0.000000301 -0.000001577 0.000005768 9 7 -0.000000454 0.000003585 0.000000032 10 6 -0.000000013 -0.000000071 0.000000082 11 6 0.000000256 -0.000000489 -0.000001849 12 6 0.000000045 -0.000001635 0.000001448 13 6 -0.000000041 0.000000165 0.000000017 14 6 0.000000212 0.000001124 -0.000003191 15 6 0.000000376 -0.000001128 -0.000001892 16 6 0.000000166 -0.000001230 -0.000000542 17 6 -0.000000295 0.000001839 0.000000384 18 6 0.000000278 -0.000001062 -0.000001655 19 6 0.000000196 -0.000001046 -0.000000530 20 6 -0.000000304 0.000002109 0.000000322 21 6 -0.000000246 -0.000002180 0.000004225 22 6 0.000000610 -0.000002876 -0.000002156 23 6 0.000000007 0.000000651 -0.000000141 24 6 0.000000143 -0.000000117 -0.000001311 25 6 -0.000000849 0.000000204 0.000005899 26 6 0.000000326 -0.000000973 -0.000001512 27 6 -0.000000135 0.000001732 -0.000000785 28 6 0.000000135 -0.000000034 -0.000001177 29 6 -0.000000285 0.000002683 -0.000000409 30 6 -0.000000149 0.000001790 -0.000000598 31 6 -0.000000297 0.000002718 -0.000000271 32 1 0.000000468 -0.000001645 -0.000002354 33 1 0.000000048 -0.000001672 0.000001584 34 1 0.000000246 -0.000002919 0.000001017 35 1 0.000000025 0.000002279 -0.000002757 36 1 0.000000168 0.000001552 -0.000003259 37 1 0.000000410 0.000000739 -0.000004564 38 1 -0.000000424 0.000001655 0.000001981 39 1 -0.000000442 0.000002992 0.000000707 40 1 0.000000370 -0.000002205 -0.000000881 41 1 -0.000000487 0.000003428 0.000000592 42 1 0.000000027 -0.000003686 0.000003906 43 1 0.000000736 -0.000003886 -0.000002348 44 1 -0.000000858 0.000001046 0.000006800 45 1 0.000000508 -0.000002383 -0.000001942 46 1 -0.000000234 0.000002404 -0.000000599 47 1 0.000000227 -0.000000723 -0.000001336 48 1 -0.000000511 0.000004093 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006800 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000204 RMS 0.000000043 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= 3.16D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00243 0.00303 0.00346 0.00533 Eigenvalues --- 0.00716 0.00964 0.01415 0.01418 0.01477 Eigenvalues --- 0.01733 0.01751 0.01923 0.02004 0.02022 Eigenvalues --- 0.02081 0.02088 0.02107 0.02122 0.02131 Eigenvalues --- 0.02136 0.02145 0.02162 0.02166 0.02190 Eigenvalues --- 0.02200 0.02227 0.02235 0.02260 0.02404 Eigenvalues --- 0.02445 0.02638 0.02921 0.03780 0.04455 Eigenvalues --- 0.04769 0.04908 0.05319 0.05504 0.05599 Eigenvalues --- 0.05622 0.05834 0.05943 0.06512 0.07199 Eigenvalues --- 0.07939 0.08293 0.08400 0.09411 0.12661 Eigenvalues --- 0.14150 0.14951 0.15648 0.15972 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16014 0.16034 Eigenvalues --- 0.16042 0.16062 0.16158 0.16320 0.17079 Eigenvalues --- 0.17830 0.18871 0.19473 0.20211 0.21972 Eigenvalues --- 0.22436 0.22764 0.22996 0.23942 0.23989 Eigenvalues --- 0.24177 0.24403 0.24877 0.24991 0.25032 Eigenvalues --- 0.25116 0.25593 0.25793 0.26109 0.26386 Eigenvalues --- 0.27061 0.28312 0.28593 0.28899 0.30564 Eigenvalues --- 0.30949 0.31762 0.33144 0.34351 0.34443 Eigenvalues --- 0.34549 0.34659 0.34714 0.34856 0.35153 Eigenvalues --- 0.35305 0.35436 0.35465 0.35537 0.35612 Eigenvalues --- 0.35654 0.35670 0.35719 0.35949 0.36126 Eigenvalues --- 0.36262 0.40717 0.41169 0.41357 0.41629 Eigenvalues --- 0.42104 0.42563 0.44023 0.44383 0.45270 Eigenvalues --- 0.45712 0.46200 0.46361 0.46843 0.47122 Eigenvalues --- 0.47181 0.48203 0.48996 0.49731 0.50732 Eigenvalues --- 0.51201 0.53081 0.53742 0.55015 0.59516 Eigenvalues --- 0.62314 0.63694 1.25452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-4.40568014D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.04388269D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005525 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 -0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 -0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 0.00000 0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A45 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 0.00000 0.00000 0.00000 0.00000 2.20724 A48 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 0.00000 0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A55 2.14359 -0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A59 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 -0.00000 0.00000 -0.00000 -0.00000 2.08414 A62 2.13039 0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08916 -0.00000 0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 -0.00000 0.00000 0.00000 0.00000 2.06932 A66 2.00289 0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A74 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A75 2.09266 0.00000 0.00000 -0.00000 -0.00000 2.09266 A76 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A77 2.09285 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 1.10410 D12 -3.12368 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D13 2.13414 0.00000 0.00000 -0.00000 -0.00000 2.13414 D14 -2.05773 0.00000 0.00000 -0.00000 -0.00000 -2.05773 D15 -0.00233 -0.00000 0.00000 -0.00000 -0.00000 -0.00233 D16 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D17 -3.13806 0.00000 0.00000 -0.00000 -0.00000 -3.13806 D18 -3.12558 -0.00000 0.00000 -0.00000 -0.00000 -3.12558 D19 0.02202 -0.00000 0.00000 -0.00000 -0.00000 0.02202 D20 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.11139 -0.00000 0.00000 -0.00000 -0.00000 -3.11139 D22 0.00564 0.00000 0.00000 0.00000 0.00000 0.00564 D23 -3.13497 0.00000 0.00000 0.00001 0.00001 -3.13496 D24 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D25 -3.13949 -0.00000 0.00000 0.00000 0.00000 -3.13949 D26 0.00596 0.00000 0.00000 -0.00000 -0.00000 0.00596 D27 3.14126 -0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00791 -0.00000 0.00000 0.00000 0.00000 -0.00791 D29 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D30 -0.92843 0.00000 0.00000 0.00001 0.00001 -0.92842 D31 1.24833 0.00000 0.00000 0.00001 0.00001 1.24834 D32 -2.98791 0.00000 0.00000 0.00001 0.00001 -2.98790 D33 -2.99609 0.00000 0.00000 0.00001 0.00001 -2.99608 D34 -0.81933 0.00000 0.00000 0.00001 0.00001 -0.81933 D35 1.22762 0.00000 0.00000 0.00001 0.00001 1.22762 D36 1.16586 0.00000 0.00000 0.00001 0.00001 1.16586 D37 -2.94057 0.00000 0.00000 0.00001 0.00001 -2.94057 D38 -0.89362 0.00000 0.00000 0.00001 0.00001 -0.89362 D39 1.14701 -0.00000 0.00000 -0.00000 -0.00000 1.14700 D40 -0.93945 0.00000 0.00000 -0.00000 -0.00000 -0.93946 D41 -3.03965 0.00000 0.00000 -0.00000 -0.00000 -3.03965 D42 -3.08926 -0.00000 0.00000 -0.00000 -0.00000 -3.08926 D43 1.10746 -0.00000 0.00000 -0.00000 -0.00000 1.10746 D44 -0.99273 -0.00000 0.00000 -0.00000 -0.00000 -0.99274 D45 -0.97860 -0.00000 0.00000 -0.00000 -0.00000 -0.97860 D46 -3.06506 0.00000 0.00000 -0.00000 -0.00000 -3.06506 D47 1.11793 0.00000 0.00000 -0.00000 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0.00000 0.00003 0.00003 0.96955 D67 -0.07614 0.00000 0.00000 0.00003 0.00003 -0.07611 D68 3.02449 0.00000 0.00000 0.00003 0.00003 3.02452 D69 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D70 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14094 D71 3.13585 0.00000 0.00000 -0.00000 -0.00000 3.13585 D72 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D73 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D74 0.00772 0.00000 0.00000 0.00000 0.00000 0.00772 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12988 0.00000 0.00000 -0.00000 -0.00000 -3.12988 D77 -3.13875 -0.00000 0.00000 0.00000 0.00000 -3.13875 D78 0.00298 -0.00000 0.00000 0.00000 0.00000 0.00298 D79 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D80 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D81 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D82 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D83 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D84 -0.00728 0.00000 0.00000 0.00000 0.00000 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0.00168 0.00000 0.00000 0.00000 0.00000 0.00169 D104 -3.13656 -0.00000 0.00000 0.00001 0.00001 -3.13655 D105 3.13987 -0.00000 0.00000 -0.00001 -0.00001 3.13986 D106 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D107 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D110 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 0.00000 0.00000 -0.00000 -0.00000 3.13729 D112 -0.00267 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14017 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000332 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.478711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.779017 2.571630 2 9 0 -3.577948 -1.141503 1.742154 3 9 0 -7.049240 -1.128198 -1.421990 4 8 0 -0.882560 0.275539 -1.279018 5 7 0 -2.123185 2.064599 0.713455 6 7 0 1.551758 -1.020327 0.239912 7 7 0 -1.800054 2.771347 -0.406126 8 7 0 -3.448330 3.818630 0.736164 9 7 0 8.668990 0.995358 -1.657371 10 6 0 -1.573937 -0.217100 -0.145688 11 6 0 -0.893078 -1.575078 0.259516 12 6 0 -1.444131 0.809574 1.015595 13 6 0 -3.058590 -0.466755 -0.481628 14 6 0 -0.817762 -2.546023 -0.933329 15 6 0 0.480072 -1.401058 0.869806 16 6 0 -3.987633 -0.912000 0.464235 17 6 0 -3.547650 -0.258134 -1.777346 18 6 0 2.666304 -0.991931 1.061880 19 6 0 -5.327005 -1.141898 0.183012 20 6 0 -4.884473 -0.474677 -2.111935 21 6 0 -3.106052 2.705577 1.374861 22 6 0 2.426608 -1.372750 2.361092 23 6 0 -5.751818 -0.913159 -1.120096 24 6 0 3.961464 -0.571618 0.496739 25 6 0 -2.626010 3.808173 -0.345866 26 6 0 5.140296 -0.573816 1.265510 27 6 0 4.034134 -0.154614 -0.844809 28 6 0 6.350451 -0.172491 0.718012 29 6 0 5.239530 0.248684 -1.403832 30 6 0 6.409236 0.243060 -0.624684 31 6 0 7.655285 0.657755 -1.194206 32 1 0 -1.532372 -2.017123 1.027992 33 1 0 -0.385822 1.023932 1.176942 34 1 0 -1.875778 0.421038 1.936848 35 1 0 -0.169085 -2.144370 -1.712782 36 1 0 -1.810897 -2.717496 -1.355339 37 1 0 -0.414407 -3.507660 -0.605118 38 1 0 -1.073523 1.232782 -1.346151 39 1 0 -2.850981 0.076185 -2.536230 40 1 0 -6.007237 -1.485256 0.952609 41 1 0 -5.250252 -0.309661 -3.118732 42 1 0 -3.527969 2.336199 2.298700 43 1 0 3.116161 -1.435585 3.189718 44 1 0 -2.627327 4.577352 -1.105707 45 1 0 5.118967 -0.894030 2.301268 46 1 0 3.130144 -0.150528 -1.441398 47 1 0 7.251171 -0.179723 1.321729 48 1 0 5.281504 0.568611 -2.439221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466813 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664966 4.289593 6.326046 0.000000 5 N 5.154188 3.667922 6.246607 2.951243 0.000000 6 N 2.575285 5.346522 8.760748 3.148383 4.821433 7 N 6.012522 4.804832 6.617581 2.798713 1.362853 8 N 7.242348 5.062780 6.488089 4.816392 2.198443 9 N 9.384058 12.888384 15.862775 9.586104 11.101132 10 C 3.910535 2.904226 5.695435 1.416027 2.499189 11 C 2.852271 3.097536 6.397303 2.406653 3.868652 12 C 3.741745 2.981236 6.412022 2.421942 1.458592 13 C 5.065709 2.381224 4.152959 2.433503 2.951433 14 C 3.921350 4.092617 6.409394 2.843398 5.066938 15 C 1.766360 4.158832 7.875108 3.047160 4.337300 16 C 5.270371 1.361466 3.602502 3.753753 3.521139 17 C 6.310500 3.628793 3.625523 2.763303 3.691650 18 C 2.552493 6.282979 10.028956 4.436295 5.692361 19 C 6.574147 2.343101 2.354211 4.888738 4.563711 20 C 7.453148 4.123792 2.364176 4.155946 4.696324 21 C 6.043674 3.893278 6.170003 4.229903 1.346974 22 C 1.723820 6.040799 10.206037 5.188241 5.935545 23 C 7.539404 3.601434 1.349327 5.014772 5.039438 24 C 3.997843 7.662804 11.190483 5.228342 6.634724 25 C 7.157157 5.455759 6.714966 4.048444 2.101201 26 C 4.722810 8.749700 12.494590 6.593240 7.747526 27 C 5.000040 8.100007 11.141013 4.954537 6.727976 28 C 6.100675 10.028009 13.603113 7.517001 8.763966 29 C 6.319859 9.464553 12.365678 6.123421 7.873374 30 C 6.794617 10.356775 13.551628 7.321168 8.826711 31 C 8.221953 11.749258 14.814336 8.546816 10.061652 32 H 2.777718 2.336904 6.101511 3.316753 4.136236 33 H 3.335447 3.898493 7.469086 2.615068 2.077556 34 H 3.494987 2.318798 6.359767 3.368894 2.063782 35 H 4.400168 4.956074 6.960869 2.559913 5.236463 36 H 4.789066 3.898806 5.474536 3.134628 5.219757 37 H 3.803952 4.595256 7.095782 3.871162 5.975669 38 H 5.272451 4.631091 6.425664 0.978411 2.456763 39 H 6.527222 4.507306 4.507488 2.344143 3.878650 40 H 6.968908 2.577400 2.617629 5.860279 5.267307 41 H 8.409399 5.207377 2.604860 4.775327 5.486467 42 H 5.952804 3.522307 6.184249 4.903527 2.135459 43 H 2.455541 6.855145 11.166812 6.235969 6.770075 44 H 8.088979 6.459047 7.225416 4.645411 3.142839 45 H 4.451580 8.718382 12.727244 7.085525 7.982694 46 H 4.934778 7.491031 10.226245 4.038526 6.094887 47 H 6.796707 10.879871 14.592099 8.551533 9.658443 48 H 7.142979 9.944762 12.488441 6.279144 8.185766 6 7 8 9 10 6 N 0.000000 7 N 5.101842 0.000000 8 N 6.975862 2.262398 0.000000 9 N 7.636600 10.692082 12.670016 0.000000 10 C 3.250205 3.008283 4.536312 10.424624 0.000000 11 C 2.507061 4.489665 5.987369 10.085373 1.572216 12 C 3.595214 2.448780 3.626199 10.462049 1.555470 13 C 4.699188 3.474898 4.472074 11.876712 1.542523 14 C 3.052682 5.432979 7.086318 10.152048 2.572171 15 C 1.300090 4.923001 6.534167 8.898753 2.579135 16 C 5.544989 4.371507 4.769032 12.974179 2.584728 17 C 5.536626 3.756606 4.790366 12.281365 2.561159 18 C 1.385154 6.022097 7.786934 6.883014 4.476408 19 C 6.880072 5.300939 5.333127 14.277351 3.879280 20 C 6.874153 4.791670 5.348520 13.640527 3.859031 21 C 6.071710 2.209496 1.328148 12.278880 3.633384 22 C 2.321416 6.534195 8.006604 7.792517 4.860436 23 C 7.429894 5.449934 5.580465 14.556469 4.346109 24 C 2.464546 6.722029 8.616070 5.408919 5.583822 25 C 6.411809 1.326968 1.359084 11.713624 4.165303 26 C 3.758834 7.883714 9.661175 4.843265 6.870201 27 C 2.843988 6.541516 8.618202 4.844026 5.651826 28 C 4.896413 8.738455 10.580429 3.518798 7.971442 29 C 4.232251 7.544202 9.633432 3.518949 6.944294 30 C 5.093012 8.592581 10.573941 2.595936 8.010758 31 C 6.490431 9.720688 11.705029 1.164516 9.329700 32 H 3.335645 5.005776 6.149153 10.970597 2.149264 33 H 2.968372 2.749475 4.169362 9.488085 2.168208 34 H 4.087191 3.319520 3.931691 11.155285 2.198928 35 H 2.835098 5.341505 7.232437 9.379367 2.853728 36 H 4.090557 5.570325 7.055247 11.122254 2.787721 37 H 3.281265 6.433159 8.042279 10.192767 3.519002 38 H 3.805811 1.943882 4.081955 9.750374 1.947738 39 H 5.319155 3.592448 5.007123 11.589952 2.726086 40 H 7.606740 6.137199 5.892883 15.111488 4.740108 41 H 7.619243 5.362342 5.928738 14.056455 4.728937 42 H 6.427168 3.239001 2.155334 12.892407 4.038886 43 H 3.364692 7.402536 8.758952 7.761293 5.882742 44 H 7.114032 2.106050 2.154574 11.863465 5.001803 45 H 4.121908 8.284794 9.902388 5.642985 7.158268 46 H 2.464682 5.823744 7.985757 5.660257 4.879721 47 H 5.861762 9.675689 11.437178 3.502294 8.946354 48 H 4.859371 7.689863 9.841529 3.502636 7.271500 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930734 3.090097 0.000000 15 C 1.512706 2.934400 3.901465 2.499323 0.000000 16 C 3.171411 3.120452 1.398578 3.830313 4.512655 17 C 3.595817 3.655860 1.400567 3.660477 4.953407 18 C 3.695003 4.488121 5.952532 4.305203 2.232462 19 C 4.455694 4.424721 2.458307 4.852943 5.853289 20 C 4.771362 4.823557 2.447817 4.713568 6.207037 21 C 4.946236 2.546740 3.675934 6.176027 5.475382 22 C 3.934193 4.642792 6.244140 4.770295 2.452292 23 C 5.093999 5.107363 2.803640 5.200580 6.560047 24 C 4.962841 5.603335 7.088679 5.365107 3.598228 25 C 5.687612 3.498859 4.298903 6.632547 6.185604 26 C 6.198077 6.732823 8.383656 6.650034 4.749589 27 C 5.245443 5.865334 7.108872 5.409951 4.138222 28 C 7.392305 7.861839 9.489773 7.729415 5.999480 29 C 6.610727 7.130185 8.379804 6.687492 5.526619 30 C 7.577020 8.042812 9.495475 7.752661 6.331794 31 C 8.953957 9.365128 10.796268 9.062272 7.744839 32 H 1.093004 2.828101 2.648007 2.153412 2.110566 33 H 2.802469 1.091787 3.480904 4.169460 2.593199 34 H 2.786327 1.089030 2.834828 4.261545 3.163644 35 H 2.176745 4.218479 3.560810 1.090713 2.764720 36 H 2.180657 4.265685 2.717709 1.092617 3.454392 37 H 2.170620 4.724992 4.031632 1.093235 2.722731 38 H 3.239568 2.427818 2.752511 3.809882 3.776405 39 H 3.791602 3.890057 2.135245 3.685003 4.987910 40 H 5.161692 5.108048 3.433496 5.622511 6.488384 41 H 5.656748 5.729913 3.432546 5.424414 7.066555 42 H 5.137996 2.884324 3.975813 6.451924 5.663322 43 H 4.967850 5.528454 7.248790 5.805888 3.511715 44 H 6.536348 4.482859 5.100830 7.351647 7.021393 45 H 6.385708 6.901411 8.648671 6.959630 4.881138 46 H 4.594428 5.280398 6.270693 4.645697 3.732074 47 H 8.330913 8.756751 10.470227 8.705880 6.895192 48 H 7.071354 7.564918 8.629098 7.012111 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681200 6.871163 0.000000 19 C 1.387753 2.791084 8.042878 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833182 4.349138 6.862187 4.599587 5.043267 22 C 6.704688 7.352605 1.374930 8.057036 8.617796 23 C 2.371172 2.391525 8.696666 1.389561 1.388631 24 C 7.956448 7.852168 1.474276 9.311247 9.223079 25 C 4.978988 4.408334 7.282262 5.663771 5.153878 26 C 9.169269 9.210811 2.517325 10.538450 10.578892 27 C 8.163086 7.639620 2.491490 9.469006 9.013856 28 C 10.367606 10.208161 3.789811 11.729832 11.589799 29 C 9.485642 8.809706 3.773640 10.775131 10.174483 30 C 10.517357 10.035906 4.287102 11.845246 11.413805 31 C 11.864741 11.255428 5.718506 13.178593 12.624189 32 H 2.750895 3.876250 4.322157 3.984878 4.845087 33 H 4.150762 4.513166 3.659565 5.485801 5.770650 34 H 2.899226 4.129367 4.836586 4.174887 5.123201 35 H 4.565024 3.869981 4.131136 5.585975 5.018175 36 H 3.362862 3.040208 5.372694 4.148740 3.879374 37 H 4.544107 4.663770 4.312603 5.509228 5.608117 38 H 4.045939 2.920627 4.973356 5.105835 4.245607 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688246 1.083000 3.416620 41 H 3.846384 2.168138 8.978578 3.405881 1.083820 42 H 3.758637 4.831677 7.139691 4.450823 5.403223 43 H 7.626682 8.394313 2.219661 8.967362 9.645776 44 H 5.869253 4.967898 7.983600 6.454369 5.624073 45 H 9.290058 9.599464 2.749768 10.661462 10.941711 46 H 7.407701 6.687106 2.681325 8.668616 8.049148 47 H 11.295231 11.234988 4.663498 12.666214 12.615502 48 H 9.825435 8.892444 4.640288 11.060851 10.224611 21 22 23 24 25 21 C 0.000000 22 C 6.943755 0.000000 23 C 5.130315 8.900368 0.000000 24 C 7.839700 2.544290 9.852851 0.000000 25 C 2.099300 7.726483 5.714988 7.955336 0.000000 26 C 8.875170 3.033596 11.155466 1.407359 9.061671 27 C 8.005616 3.787585 9.819166 1.406742 7.765961 28 C 9.906573 4.420055 12.263448 2.432184 9.876962 29 C 9.132700 4.971543 11.056225 2.432801 8.698044 30 C 10.030099 5.233262 12.225936 2.812983 9.717173 31 C 11.251669 6.640946 13.499025 4.244403 10.786558 32 H 4.990058 4.226806 4.861764 5.705607 6.084210 33 H 3.204178 3.880214 6.150010 4.680529 3.884506 34 H 2.654905 4.680618 5.113578 6.093659 4.152869 35 H 6.456105 4.891775 5.747527 4.941353 6.583138 36 H 6.208150 5.794536 4.340718 6.430796 6.653405 37 H 7.054756 4.628996 5.956895 5.383556 7.647210 38 H 3.701919 5.725676 5.151952 5.657138 3.169136 39 H 4.719681 7.344121 3.376254 7.485183 4.333133 40 H 5.114513 8.551387 2.165327 10.020856 6.413979 41 H 5.820793 9.491723 2.147166 9.899291 5.615336 42 H 1.080709 7.015495 5.214595 8.233715 3.158159 43 H 7.691480 1.079839 9.873625 2.951798 8.542241 44 H 3.144191 8.541936 6.317306 8.514217 1.081201 45 H 9.025871 2.735242 11.396494 2.167968 9.439423 46 H 7.414769 4.055579 8.920432 2.150531 7.071408 47 H 10.751737 5.077401 13.250591 3.414141 10.781600 48 H 9.458591 5.912895 11.210260 3.415039 8.798050 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794950 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161356 8.101707 7.543627 8.420743 33 H 5.753141 5.001245 6.857071 6.237466 7.073078 34 H 7.117987 6.557138 8.337187 7.862408 8.673787 35 H 6.287002 4.730703 7.231971 5.922438 7.082237 36 H 7.731966 6.402608 8.796785 7.649124 8.767516 37 H 6.554495 5.575830 7.657501 6.834842 7.786551 38 H 6.978261 5.316425 7.832685 6.389555 7.582332 39 H 8.873344 7.093587 9.763108 8.171196 9.456928 40 H 11.189107 10.287392 12.429434 11.621064 12.635020 41 H 11.280729 9.560051 12.219481 10.643691 11.936056 42 H 9.201874 8.559859 10.313839 9.743485 10.567660 43 H 2.922729 4.331393 4.262085 5.333494 5.311483 44 H 9.617337 8.175245 10.319276 8.984079 10.033791 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823755 0.000000 33 H 8.391413 3.253426 0.000000 34 H 10.034974 2.624610 1.777895 0.000000 35 H 8.327159 3.063753 4.293671 4.776391 0.000000 36 H 10.051213 2.499673 4.737253 4.548967 1.775327 37 H 9.100419 2.477618 4.869484 4.902230 1.773601 38 H 8.749048 4.050800 2.623461 3.475719 3.515335 39 H 10.607585 4.338704 4.556630 4.591118 3.577918 40 H 13.995206 4.506992 6.160086 4.655280 6.451570 41 H 13.084058 5.825237 6.625252 6.122082 5.582213 42 H 11.835654 4.954646 3.585174 2.555095 6.888365 43 H 6.648647 5.159467 4.729098 5.471397 5.943880 44 H 11.004689 7.017029 4.781383 5.205469 7.182829 45 H 4.589039 6.864611 5.936783 7.126617 6.755697 46 H 4.603403 5.596528 4.538400 6.066176 3.864449 47 H 2.682276 8.978471 7.732620 9.167360 8.253986 48 H 2.681948 8.070719 6.738140 8.390379 6.131631 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018519 4.843073 0.000000 39 H 3.206389 4.744474 2.431740 0.000000 40 H 4.945129 6.147876 6.083877 4.957019 0.000000 41 H 4.553722 6.319086 4.792310 2.498937 4.304749 42 H 6.468397 7.230291 4.530648 5.379825 4.749973 43 H 6.824715 5.582040 6.726644 8.407062 9.393801 44 H 7.344636 8.397322 3.695709 4.728310 7.239866 45 H 8.044801 6.774685 7.494927 9.373514 11.223228 46 H 5.568718 4.953135 4.426448 6.084728 9.539628 47 H 9.784072 8.576070 8.855128 10.816783 13.327642 48 H 7.891480 7.240395 6.482461 8.147957 11.964888 41 42 43 44 45 41 H 0.000000 42 H 6.270200 0.000000 43 H 10.538553 7.691861 0.000000 44 H 5.900415 4.174195 9.359152 0.000000 45 H 11.714887 9.230595 2.256958 10.077131 0.000000 46 H 8.548088 8.031352 4.806121 7.457480 4.302994 47 H 13.267258 11.111894 4.707960 11.229734 2.452759 48 H 10.590136 10.157710 6.355350 8.966487 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690218 0.0620594 0.0589317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1381416715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 0.000003 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3184. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3184. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2443 724. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 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 0.000000656 -0.000003431 -0.000002600 2 9 0.000000479 -0.000002910 -0.000000822 3 9 0.000000010 0.000000859 -0.000000208 4 8 -0.000000291 0.000001650 0.000000731 5 7 -0.000000382 -0.000000727 0.000002947 6 7 0.000000226 -0.000000151 -0.000001536 7 7 -0.000000544 0.000000308 0.000004331 8 7 -0.000000794 -0.000001536 0.000006332 9 7 -0.000000550 0.000003416 0.000000080 10 6 -0.000000064 -0.000000008 0.000000039 11 6 0.000000454 -0.000000656 -0.000001928 12 6 0.000000065 -0.000001614 0.000001510 13 6 0.000000096 0.000000202 -0.000000059 14 6 0.000000185 0.000001156 -0.000003150 15 6 0.000000133 -0.000001067 -0.000001604 16 6 0.000000208 -0.000001274 -0.000000392 17 6 -0.000000203 0.000001915 0.000000401 18 6 0.000000417 -0.000001075 -0.000001734 19 6 0.000000172 -0.000001083 -0.000000537 20 6 -0.000000302 0.000002120 0.000000292 21 6 -0.000000129 -0.000002674 0.000004577 22 6 0.000000600 -0.000002734 -0.000002084 23 6 -0.000000225 0.000000598 -0.000000156 24 6 0.000000216 -0.000000064 -0.000001320 25 6 -0.000000080 -0.000000396 0.000005303 26 6 0.000000155 -0.000000940 -0.000001539 27 6 -0.000000142 0.000001689 -0.000000664 28 6 0.000000070 -0.000000053 -0.000001067 29 6 -0.000000425 0.000002646 -0.000000462 30 6 -0.000000235 0.000001728 -0.000000595 31 6 0.000000055 0.000002947 -0.000000433 32 1 0.000000468 -0.000001629 -0.000002351 33 1 -0.000000007 -0.000001689 0.000001558 34 1 0.000000235 -0.000002928 0.000001007 35 1 0.000000008 0.000002275 -0.000002744 36 1 0.000000157 0.000001540 -0.000003283 37 1 0.000000411 0.000000721 -0.000004583 38 1 -0.000000443 0.000001659 0.000001972 39 1 -0.000000473 0.000003007 0.000000704 40 1 0.000000372 -0.000002225 -0.000000891 41 1 -0.000000482 0.000003433 0.000000581 42 1 0.000000015 -0.000003620 0.000003839 43 1 0.000000752 -0.000003911 -0.000002327 44 1 -0.000000942 0.000001190 0.000006757 45 1 0.000000504 -0.000002371 -0.000001933 46 1 -0.000000223 0.000002378 -0.000000622 47 1 0.000000289 -0.000000714 -0.000001315 48 1 -0.000000470 0.000004044 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006757 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000576 RMS 0.000000088 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= 5.91D-12 DEPred=-1.48D-11 R=-4.00D-01 Trust test=-4.00D-01 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00024 0.00238 0.00296 0.00329 0.00531 Eigenvalues --- 0.00712 0.00964 0.01414 0.01430 0.01472 Eigenvalues --- 0.01747 0.01762 0.01955 0.02005 0.02027 Eigenvalues --- 0.02081 0.02088 0.02107 0.02124 0.02130 Eigenvalues --- 0.02144 0.02148 0.02162 0.02167 0.02192 Eigenvalues --- 0.02199 0.02227 0.02236 0.02261 0.02405 Eigenvalues --- 0.02444 0.02649 0.02915 0.03784 0.04689 Eigenvalues --- 0.04837 0.04996 0.05317 0.05508 0.05622 Eigenvalues --- 0.05678 0.05841 0.05966 0.06559 0.07232 Eigenvalues --- 0.07943 0.08322 0.08412 0.09418 0.12656 Eigenvalues --- 0.14281 0.15028 0.15847 0.15969 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16015 0.16033 Eigenvalues --- 0.16043 0.16076 0.16159 0.16352 0.17225 Eigenvalues --- 0.17842 0.18880 0.19657 0.20277 0.21993 Eigenvalues --- 0.22434 0.22747 0.23097 0.23981 0.24024 Eigenvalues --- 0.24185 0.24392 0.24855 0.24992 0.25050 Eigenvalues --- 0.25167 0.25608 0.25804 0.26125 0.26435 Eigenvalues --- 0.27311 0.28348 0.28649 0.28980 0.30823 Eigenvalues --- 0.31083 0.31928 0.33135 0.34377 0.34445 Eigenvalues --- 0.34552 0.34662 0.34717 0.34898 0.35149 Eigenvalues --- 0.35345 0.35435 0.35487 0.35537 0.35627 Eigenvalues --- 0.35660 0.35678 0.35758 0.35951 0.36143 Eigenvalues --- 0.36287 0.40833 0.41335 0.41391 0.41656 Eigenvalues --- 0.42111 0.42583 0.44038 0.44325 0.45256 Eigenvalues --- 0.45762 0.46230 0.46403 0.46870 0.47117 Eigenvalues --- 0.47224 0.48426 0.49033 0.49815 0.50843 Eigenvalues --- 0.51239 0.53169 0.53773 0.55001 0.59747 Eigenvalues --- 0.62498 0.63813 1.25846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-1.41661651D-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: 0.16362 0.83638 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003220 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 0.00000 -0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 0.00000 2.45681 R11 2.61756 0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 -0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R43 2.62209 0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 -0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 -0.00000 -0.00000 0.00000 -0.00000 1.87548 A3 2.10133 0.00000 0.00000 -0.00000 0.00000 2.10133 A4 1.90669 0.00000 0.00000 -0.00000 0.00000 1.90669 A5 2.27502 -0.00000 -0.00000 0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 -0.00000 -0.00000 0.00000 0.00000 1.79311 A9 1.87060 0.00000 -0.00000 0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91043 -0.00000 -0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 -0.00000 0.00000 1.94566 A16 1.97983 0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 -0.00000 -0.00000 0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 0.00000 -0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 -0.00000 0.00000 1.89466 A20 1.86900 0.00000 -0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88910 0.00000 0.00000 -0.00000 0.00000 1.88910 A23 1.87306 -0.00000 -0.00000 0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 -0.00000 0.00000 -0.00000 2.14551 A28 2.11001 0.00000 0.00000 -0.00000 0.00000 2.11001 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 0.00000 0.00000 -0.00000 0.00000 1.91783 A33 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 -0.00000 0.00000 0.00000 1.89551 A35 1.88943 -0.00000 -0.00000 0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 -0.00000 0.00000 2.10636 A38 2.19751 -0.00000 -0.00000 0.00000 -0.00000 2.19751 A39 2.08125 -0.00000 -0.00000 0.00000 0.00000 2.08125 A40 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 A41 2.16133 0.00000 0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 -0.00000 -0.00000 0.00000 -0.00000 2.13342 A43 2.05963 0.00000 0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 -0.00000 -0.00000 0.00000 0.00000 2.09011 A45 1.99850 -0.00000 -0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 0.00000 0.00000 -0.00000 0.00000 2.07744 A47 2.20724 0.00000 -0.00000 0.00000 0.00000 2.20724 A48 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A49 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 -0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 0.00000 0.00000 -0.00000 0.00000 2.06720 A52 2.12069 -0.00000 -0.00000 0.00000 0.00000 2.12069 A53 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 -0.00000 -0.00000 0.00000 -0.00000 1.92913 A55 2.14359 0.00000 0.00000 0.00000 0.00000 2.14359 A56 2.21045 0.00000 0.00000 -0.00000 0.00000 2.21045 A57 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 -0.00000 0.00000 -0.00000 2.10392 A59 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25221 A60 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 -0.00000 -0.00000 0.00000 0.00000 2.13039 A63 2.12470 -0.00000 -0.00000 0.00000 0.00000 2.12470 A64 2.08916 0.00000 0.00000 -0.00000 0.00000 2.08916 A65 2.06932 0.00000 -0.00000 0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 -0.00000 -0.00000 0.00000 -0.00000 2.15712 A69 2.11127 0.00000 0.00000 -0.00000 0.00000 2.11127 A70 2.10106 -0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 -0.00000 -0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A73 2.07520 0.00000 0.00000 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3.14017 0.00000 0.00000 -0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 -0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000216 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.763624D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.779011 2.571624 2 9 0 -3.577949 -1.141515 1.742147 3 9 0 -7.049237 -1.128199 -1.422001 4 8 0 -0.882561 0.275554 -1.279012 5 7 0 -2.123195 2.064597 0.713471 6 7 0 1.551761 -1.020323 0.239907 7 7 0 -1.800068 2.771353 -0.406106 8 7 0 -3.448345 3.818625 0.736193 9 7 0 8.669002 0.995325 -1.657379 10 6 0 -1.573938 -0.217094 -0.145686 11 6 0 -0.893076 -1.575072 0.259509 12 6 0 -1.444136 0.809573 1.015603 13 6 0 -3.058590 -0.466751 -0.481631 14 6 0 -0.817757 -2.546011 -0.933341 15 6 0 0.480074 -1.401053 0.869801 16 6 0 -3.987633 -0.912005 0.464229 17 6 0 -3.547649 -0.258122 -1.777347 18 6 0 2.666306 -0.991926 1.061877 19 6 0 -5.327004 -1.141905 0.183003 20 6 0 -4.884472 -0.474667 -2.111939 21 6 0 -3.106063 2.705568 1.374883 22 6 0 2.426608 -1.372744 2.361090 23 6 0 -5.751816 -0.913158 -1.120104 24 6 0 3.961468 -0.571618 0.496736 25 6 0 -2.626027 3.808176 -0.345839 26 6 0 5.140289 -0.573763 1.265524 27 6 0 4.034150 -0.154673 -0.844830 28 6 0 6.350446 -0.172447 0.718024 29 6 0 5.239549 0.248617 -1.403854 30 6 0 6.409244 0.243044 -0.624689 31 6 0 7.655295 0.657730 -1.194212 32 1 0 -1.532368 -2.017124 1.027983 33 1 0 -0.385828 1.023934 1.176952 34 1 0 -1.875784 0.421029 1.936853 35 1 0 -0.169081 -2.144352 -1.712791 36 1 0 -1.810892 -2.717483 -1.355352 37 1 0 -0.414400 -3.507649 -0.605135 38 1 0 -1.073529 1.232797 -1.346141 39 1 0 -2.850980 0.076204 -2.536228 40 1 0 -6.007236 -1.485270 0.952596 41 1 0 -5.250250 -0.309645 -3.118735 42 1 0 -3.527977 2.336183 2.298720 43 1 0 3.116160 -1.435583 3.189715 44 1 0 -2.627348 4.577359 -1.105675 45 1 0 5.118949 -0.893925 2.301298 46 1 0 3.130169 -0.150626 -1.441431 47 1 0 7.251157 -0.179637 1.321755 48 1 0 5.281533 0.568497 -2.439257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466812 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664962 4.289593 6.326046 0.000000 5 N 5.154181 3.667921 6.246605 2.951243 0.000000 6 N 2.575284 5.346525 8.760750 3.148386 4.821441 7 N 6.012517 4.804830 6.617577 2.798713 1.362852 8 N 7.242339 5.062779 6.488088 4.816394 2.198443 9 N 9.384058 12.888393 15.862780 9.586114 11.101162 10 C 3.910531 2.904226 5.695435 1.416027 2.499189 11 C 2.852271 3.097536 6.397304 2.406653 3.868652 12 C 3.741739 2.981236 6.412022 2.421942 1.458592 13 C 5.065707 2.381224 4.152959 2.433503 2.951433 14 C 3.921354 4.092615 6.409393 2.843399 5.066938 15 C 1.766359 4.158833 7.875108 3.047160 4.337301 16 C 5.270370 1.361466 3.602502 3.753753 3.521138 17 C 6.310499 3.628793 3.625523 2.763304 3.691649 18 C 2.552493 6.282981 10.028957 4.436295 5.692367 19 C 6.574146 2.343101 2.354211 4.888738 4.563710 20 C 7.453147 4.123792 2.364176 4.155946 4.696323 21 C 6.043665 3.893277 6.170004 4.229904 1.346974 22 C 1.723820 6.040799 10.206038 5.188239 5.935543 23 C 7.539404 3.601434 1.349327 5.014772 5.039436 24 C 3.997843 7.662809 11.190485 5.228345 6.634736 25 C 7.157150 5.455757 6.714962 4.048445 2.101201 26 C 4.722810 8.749696 12.494588 6.593233 7.747510 27 C 5.000041 8.100022 11.141021 4.954559 6.728028 28 C 6.100675 10.028008 13.603112 7.516997 8.763959 29 C 6.319860 9.464568 12.365687 6.123441 7.873427 30 C 6.794617 10.356782 13.551632 7.321176 8.826735 31 C 8.221954 11.749266 14.814341 8.546826 10.061680 32 H 2.777718 2.336904 6.101512 3.316753 4.136235 33 H 3.335440 3.898493 7.469086 2.615067 2.077556 34 H 3.494980 2.318798 6.359766 3.368894 2.063781 35 H 4.400171 4.956073 6.960867 2.559914 5.236464 36 H 4.789069 3.898803 5.474534 3.134629 5.219756 37 H 3.803958 4.595254 7.095781 3.871163 5.975669 38 H 5.272447 4.631090 6.425662 0.978411 2.456764 39 H 6.527220 4.507306 4.507488 2.344143 3.878649 40 H 6.968907 2.577400 2.617629 5.860279 5.267306 41 H 8.409398 5.207377 2.604860 4.775327 5.486465 42 H 5.952794 3.522308 6.184252 4.903528 2.135459 43 H 2.455541 6.855146 11.166813 6.235967 6.770073 44 H 8.088972 6.459044 7.225410 4.645412 3.142838 45 H 4.451580 8.718370 12.727238 7.085508 7.982650 46 H 4.934779 7.491054 10.226257 4.038566 6.094970 47 H 6.796707 10.879865 14.592095 8.551523 9.658420 48 H 7.142980 9.944783 12.488454 6.279175 8.185842 6 7 8 9 10 6 N 0.000000 7 N 5.101852 0.000000 8 N 6.975871 2.262398 0.000000 9 N 7.636600 10.692118 12.670056 0.000000 10 C 3.250208 3.008283 4.536313 10.424635 0.000000 11 C 2.507061 4.489665 5.987370 10.085373 1.572216 12 C 3.595222 2.448781 3.626199 10.462070 1.555470 13 C 4.699191 3.474895 4.472074 11.876720 1.542523 14 C 3.052679 5.432979 7.086319 10.152039 2.572171 15 C 1.300090 4.923003 6.534168 8.898754 2.579136 16 C 5.544992 4.371504 4.769031 12.974188 2.584728 17 C 5.536628 3.756603 4.790367 12.281372 2.561159 18 C 1.385153 6.022104 7.786939 6.883015 4.476410 19 C 6.880074 5.300935 5.333126 14.277358 3.879280 20 C 6.874155 4.791665 5.348520 13.640534 3.859031 21 C 6.071718 2.209496 1.328148 12.278913 3.633385 22 C 2.321416 6.534194 8.006601 7.792518 4.860434 23 C 7.429896 5.449929 5.580465 14.556476 4.346109 24 C 2.464546 6.722044 8.616083 5.408919 5.583826 25 C 6.411819 1.326968 1.359084 11.713666 4.165303 26 C 3.758835 7.883698 9.661154 4.843265 6.870195 27 C 2.843987 6.541575 8.618263 4.844026 5.651845 28 C 4.896414 8.738449 10.580419 3.518798 7.971440 29 C 4.232251 7.544263 9.633497 3.518949 6.944313 30 C 5.093012 8.592609 10.573970 2.595936 8.010766 31 C 6.490431 9.720720 11.705065 1.164516 9.329709 32 H 3.335645 5.005775 6.149152 10.970597 2.149264 33 H 2.968382 2.749477 4.169361 9.488109 2.168208 34 H 4.087197 3.319520 3.931690 11.155305 2.198928 35 H 2.835095 5.341507 7.232439 9.379358 2.853728 36 H 4.090554 5.570323 7.055247 11.122246 2.787720 37 H 3.281261 6.433160 8.042280 10.192752 3.519002 38 H 3.805817 1.943882 4.081956 9.750394 1.947738 39 H 5.319156 3.592445 5.007124 11.589959 2.726086 40 H 7.606742 6.137196 5.892881 15.111495 4.740108 41 H 7.619245 5.362337 5.928739 14.056461 4.728938 42 H 6.427175 3.239001 2.155334 12.892437 4.038887 43 H 3.364692 7.402536 8.758949 7.761294 5.882741 44 H 7.114042 2.106050 2.154574 11.863511 5.001802 45 H 4.121910 8.284751 9.902333 5.642984 7.158252 46 H 2.464680 5.823839 7.985853 5.660257 4.879755 47 H 5.861763 9.675666 11.437146 3.502294 8.946345 48 H 4.859370 7.689951 9.841625 3.502637 7.271528 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090096 0.000000 15 C 1.512706 2.934401 3.901465 2.499323 0.000000 16 C 3.171412 3.120452 1.398579 3.830311 4.512655 17 C 3.595818 3.655860 1.400567 3.660477 4.953407 18 C 3.695003 4.488126 5.952533 4.305202 2.232462 19 C 4.455694 4.424720 2.458307 4.852941 5.853290 20 C 4.771362 4.823556 2.447817 4.713568 6.207037 21 C 4.946236 2.546739 3.675936 6.176028 5.475383 22 C 3.934193 4.642790 6.244139 4.770297 2.452292 23 C 5.093999 5.107363 2.803639 5.200579 6.560047 24 C 4.962841 5.603344 7.088682 5.365104 3.598228 25 C 5.687612 3.498859 4.298902 6.632548 6.185605 26 C 6.198078 6.732810 8.383652 6.650044 4.749590 27 C 5.245441 5.865373 7.108887 5.409930 4.138222 28 C 7.392306 7.861833 9.489770 7.729421 5.999481 29 C 6.610727 7.130224 8.379819 6.687472 5.526619 30 C 7.577020 8.042829 9.495481 7.752654 6.331794 31 C 8.953958 9.365148 10.796276 9.062264 7.744839 32 H 1.093004 2.828101 2.648008 2.153412 2.110566 33 H 2.802469 1.091787 3.480904 4.169461 2.593200 34 H 2.786327 1.089030 2.834828 4.261545 3.163645 35 H 2.176745 4.218480 3.560810 1.090713 2.764721 36 H 2.180657 4.265684 2.717708 1.092617 3.454392 37 H 2.170620 4.724992 4.031631 1.093235 2.722732 38 H 3.239569 2.427818 2.752509 3.809883 3.776406 39 H 3.791602 3.890057 2.135245 3.685004 4.987910 40 H 5.161692 5.108048 3.433496 5.622510 6.488384 41 H 5.656749 5.729913 3.432546 5.424414 7.066555 42 H 5.137996 2.884323 3.975816 6.451924 5.663322 43 H 4.967850 5.528453 7.248790 5.805889 3.511715 44 H 6.536348 4.482859 5.100828 7.351647 7.021395 45 H 6.385711 6.901377 8.648660 6.959652 4.881139 46 H 4.594426 5.280462 6.270718 4.645659 3.732073 47 H 8.330914 8.756734 10.470221 8.705892 6.895193 48 H 7.071353 7.564973 8.629119 7.012081 6.154917 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681202 6.871164 0.000000 19 C 1.387753 2.791084 8.042879 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833183 4.349139 6.862192 4.599588 5.043268 22 C 6.704688 7.352604 1.374930 8.057037 8.617796 23 C 2.371172 2.391525 8.696667 1.389561 1.388631 24 C 7.956452 7.852170 1.474276 9.311249 9.223081 25 C 4.978985 4.408332 7.282268 5.663767 5.153875 26 C 9.169266 9.210807 2.517325 10.538447 10.578889 27 C 8.163099 7.639632 2.491490 9.469017 9.013866 28 C 10.367604 10.208159 3.789811 11.729831 11.589797 29 C 9.485655 8.809718 3.773640 10.775143 10.174493 30 C 10.517363 10.035912 4.287102 11.845251 11.413809 31 C 11.864749 11.255434 5.718507 13.178600 12.624195 32 H 2.750896 3.876251 4.322157 3.984879 4.845088 33 H 4.150763 4.513166 3.659570 5.485801 5.770650 34 H 2.899226 4.129367 4.836590 4.174887 5.123201 35 H 4.565023 3.869981 4.131136 5.585974 5.018174 36 H 3.362860 3.040207 5.372694 4.148738 3.879373 37 H 4.544105 4.663770 4.312602 5.509227 5.608117 38 H 4.045938 2.920625 4.973359 5.105834 4.245605 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688248 1.083000 3.416620 41 H 3.846384 2.168138 8.978578 3.405881 1.083820 42 H 3.758639 4.831680 7.139694 4.450826 5.403227 43 H 7.626682 8.394312 2.219661 8.967362 9.645776 44 H 5.869250 4.967895 7.983608 6.454364 5.624068 45 H 9.290047 9.599454 2.749769 10.661454 10.941703 46 H 7.407722 6.687127 2.681325 8.668633 8.049165 47 H 11.295225 11.234982 4.663498 12.666209 12.615497 48 H 9.825455 8.892463 4.640288 11.060867 10.224626 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130317 8.900368 0.000000 24 C 7.839712 2.544290 9.852853 0.000000 25 C 2.099300 7.726481 5.714984 7.955352 0.000000 26 C 8.875150 3.033595 11.155463 1.407359 9.061652 27 C 8.005670 3.787586 9.819176 1.406743 7.766024 28 C 9.906563 4.420054 12.263446 2.432184 9.876954 29 C 9.132756 4.971544 11.056235 2.432801 8.698112 30 C 10.030124 5.233263 12.225941 2.812984 9.717204 31 C 11.251699 6.640946 13.499030 4.244403 10.786595 32 H 4.990058 4.226806 4.861765 5.705607 6.084209 33 H 3.204177 3.880212 6.150010 4.680541 3.884506 34 H 2.654904 4.680616 5.113578 6.093668 4.152868 35 H 6.456107 4.891777 5.747526 4.941350 6.583140 36 H 6.208151 5.794538 4.340716 6.430794 6.653405 37 H 7.054756 4.628999 5.956894 5.383551 7.647210 38 H 3.701921 5.725675 5.151950 5.657146 3.169138 39 H 4.719683 7.344120 3.376254 7.485185 4.333131 40 H 5.114514 8.551387 2.165327 10.020859 6.413975 41 H 5.820794 9.491723 2.147166 9.899293 5.615332 42 H 1.080709 7.015491 5.214599 8.233726 3.158159 43 H 7.691477 1.079839 9.873625 2.951799 8.542240 44 H 3.144191 8.541935 6.317301 8.514234 1.081201 45 H 9.025820 2.735241 11.396486 2.167969 9.439372 46 H 7.414855 4.055581 8.920447 2.150531 7.071509 47 H 10.751708 5.077401 13.250586 3.414141 10.781571 48 H 9.458674 5.912897 11.210275 3.415039 8.798150 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831111 6.161354 8.101708 7.543625 8.420742 33 H 5.753125 5.001293 6.857064 6.237511 7.073098 34 H 7.117975 6.557173 8.337182 7.862443 8.673803 35 H 6.287012 4.730680 7.231977 5.922416 7.082230 36 H 7.731975 6.402589 8.796791 7.649105 8.767510 37 H 6.554512 5.575796 7.657510 6.834810 7.786540 38 H 6.978251 5.316463 7.832681 6.389593 7.582348 39 H 8.873339 7.093599 9.763105 8.171209 9.456933 40 H 11.189105 10.287403 12.429433 11.621075 12.635026 41 H 11.280726 9.560060 12.219479 10.643700 11.936060 42 H 9.201854 8.559909 10.313828 9.743536 10.567683 43 H 2.922728 4.331395 4.262085 5.333497 5.311484 44 H 9.617319 8.175312 10.319269 8.984152 10.033825 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823755 0.000000 33 H 8.391436 3.253426 0.000000 34 H 10.034992 2.624609 1.777895 0.000000 35 H 8.327151 3.063753 4.293673 4.776392 0.000000 36 H 10.051205 2.499673 4.737254 4.548966 1.775327 37 H 9.100405 2.477618 4.869486 4.902230 1.773601 38 H 8.749066 4.050800 2.623462 3.475720 3.515337 39 H 10.607592 4.338705 4.556629 4.591118 3.577918 40 H 13.995213 4.506993 6.160086 4.655280 6.451568 41 H 13.084062 5.825238 6.625252 6.122082 5.582213 42 H 11.835681 4.954645 3.585172 2.555094 6.888367 43 H 6.648648 5.159466 4.729097 5.471396 5.943881 44 H 11.004730 7.017028 4.781384 5.205469 7.182831 45 H 4.589039 6.864614 5.936742 7.126585 6.755719 46 H 4.603403 5.596524 4.538476 6.066232 3.864405 47 H 2.682276 8.978473 7.732599 9.167344 8.253999 48 H 2.681948 8.070715 6.738203 8.390428 6.131598 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018520 4.843074 0.000000 39 H 3.206390 4.744475 2.431737 0.000000 40 H 4.945127 6.147874 6.083875 4.957019 0.000000 41 H 4.553722 6.319086 4.792307 2.498937 4.304749 42 H 6.468398 7.230291 4.530649 5.379828 4.749977 43 H 6.824716 5.582043 6.726644 8.407061 9.393802 44 H 7.344635 8.397323 3.695710 4.728307 7.239861 45 H 8.044821 6.774722 7.494901 9.373504 11.223220 46 H 5.568685 4.953076 4.426514 6.084750 9.539644 47 H 9.784084 8.576091 8.855114 10.816777 13.327638 48 H 7.891451 7.240347 6.482516 8.147977 11.964904 41 42 43 44 45 41 H 0.000000 42 H 6.270204 0.000000 43 H 10.538553 7.691856 0.000000 44 H 5.900410 4.174195 9.359152 0.000000 45 H 11.714880 9.230544 2.256954 10.077080 0.000000 46 H 8.548103 8.031430 4.806124 7.457586 4.302994 47 H 13.267254 11.111865 4.707958 11.229706 2.452758 48 H 10.590150 10.157786 6.355352 8.966595 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690220 0.0620592 0.0589317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1376462064 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2323 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1455 728. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000003353 -0.000002381 2 9 0.000000488 -0.000002923 -0.000000820 3 9 -0.000000085 0.000000847 -0.000000234 4 8 -0.000000263 0.000001619 0.000000703 5 7 -0.000000082 -0.000001330 0.000003199 6 7 0.000000252 -0.000000034 -0.000001545 7 7 -0.000000539 0.000000247 0.000004325 8 7 -0.000000451 -0.000001515 0.000005797 9 7 -0.000000466 0.000003479 0.000000038 10 6 -0.000000086 -0.000000025 0.000000008 11 6 0.000000368 -0.000000626 -0.000001912 12 6 0.000000003 -0.000001605 0.000001466 13 6 0.000000049 0.000000167 0.000000122 14 6 0.000000173 0.000001198 -0.000003121 15 6 0.000000264 -0.000001153 -0.000001826 16 6 0.000000256 -0.000001222 -0.000000508 17 6 -0.000000261 0.000001877 0.000000378 18 6 0.000000328 -0.000001100 -0.000001661 19 6 0.000000141 -0.000001077 -0.000000577 20 6 -0.000000287 0.000002128 0.000000277 21 6 -0.000000201 -0.000002297 0.000004295 22 6 0.000000622 -0.000002814 -0.000002199 23 6 -0.000000075 0.000000622 -0.000000079 24 6 0.000000125 -0.000000091 -0.000001303 25 6 -0.000000687 0.000000056 0.000005764 26 6 0.000000232 -0.000000964 -0.000001526 27 6 -0.000000145 0.000001701 -0.000000642 28 6 0.000000166 -0.000000027 -0.000001200 29 6 -0.000000345 0.000002701 -0.000000486 30 6 -0.000000202 0.000001732 -0.000000506 31 6 -0.000000144 0.000002846 -0.000000343 32 1 0.000000431 -0.000001640 -0.000002344 33 1 0.000000033 -0.000001685 0.000001561 34 1 0.000000254 -0.000002927 0.000001035 35 1 0.000000024 0.000002273 -0.000002770 36 1 0.000000152 0.000001544 -0.000003280 37 1 0.000000427 0.000000715 -0.000004572 38 1 -0.000000426 0.000001642 0.000001972 39 1 -0.000000476 0.000002996 0.000000678 40 1 0.000000376 -0.000002213 -0.000000882 41 1 -0.000000470 0.000003427 0.000000588 42 1 0.000000013 -0.000003709 0.000003954 43 1 0.000000730 -0.000003901 -0.000002350 44 1 -0.000000888 0.000001076 0.000006797 45 1 0.000000476 -0.000002416 -0.000001944 46 1 -0.000000241 0.000002418 -0.000000625 47 1 0.000000240 -0.000000749 -0.000001342 48 1 -0.000000493 0.000004084 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006797 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000040 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= -2.73D-11 DEPred=-3.76D-11 R= 7.25D-01 Trust test= 7.25D-01 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00038 0.00220 0.00246 0.00318 0.00525 Eigenvalues --- 0.00713 0.00965 0.01406 0.01441 0.01480 Eigenvalues --- 0.01743 0.01775 0.01948 0.02004 0.02026 Eigenvalues --- 0.02081 0.02089 0.02108 0.02123 0.02131 Eigenvalues --- 0.02143 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02261 0.02404 Eigenvalues --- 0.02445 0.02655 0.02920 0.03786 0.04468 Eigenvalues --- 0.04805 0.04905 0.05305 0.05504 0.05593 Eigenvalues --- 0.05624 0.05823 0.05944 0.06540 0.07188 Eigenvalues --- 0.07937 0.08292 0.08404 0.09409 0.12609 Eigenvalues --- 0.14161 0.14948 0.15650 0.15962 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16014 0.16034 Eigenvalues --- 0.16048 0.16062 0.16155 0.16296 0.17166 Eigenvalues --- 0.17836 0.18888 0.19450 0.20242 0.21970 Eigenvalues --- 0.22430 0.22746 0.22980 0.23922 0.23989 Eigenvalues --- 0.24176 0.24401 0.24864 0.24993 0.25011 Eigenvalues --- 0.25113 0.25604 0.25798 0.26117 0.26388 Eigenvalues --- 0.27076 0.28333 0.28580 0.28919 0.30588 Eigenvalues --- 0.30976 0.31800 0.33459 0.34333 0.34443 Eigenvalues --- 0.34551 0.34676 0.34720 0.34865 0.35154 Eigenvalues --- 0.35296 0.35436 0.35468 0.35537 0.35619 Eigenvalues --- 0.35662 0.35672 0.35724 0.35956 0.36132 Eigenvalues --- 0.36371 0.40762 0.41212 0.41388 0.41624 Eigenvalues --- 0.42113 0.42565 0.44025 0.44344 0.45301 Eigenvalues --- 0.45705 0.46202 0.46373 0.46857 0.47126 Eigenvalues --- 0.47194 0.48294 0.49018 0.49743 0.50687 Eigenvalues --- 0.51207 0.53073 0.53731 0.55046 0.59600 Eigenvalues --- 0.62585 0.63672 1.25529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-2.96517936D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.71324 0.28676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003747 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33793 R2 3.25755 -0.00000 -0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-6.840161D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778942 2.571639 2 9 0 -3.577951 -1.141527 1.742137 3 9 0 -7.049220 -1.128235 -1.422033 4 8 0 -0.882560 0.275590 -1.278994 5 7 0 -2.123231 2.064604 0.713494 6 7 0 1.551770 -1.020308 0.239907 7 7 0 -1.800109 2.771372 -0.406076 8 7 0 -3.448418 3.818603 0.736214 9 7 0 8.669039 0.995226 -1.657407 10 6 0 -1.573941 -0.217074 -0.145677 11 6 0 -0.893067 -1.575049 0.259513 12 6 0 -1.444156 0.809587 1.015620 13 6 0 -3.058587 -0.466744 -0.481633 14 6 0 -0.817741 -2.545982 -0.933340 15 6 0 0.480080 -1.401020 0.869807 16 6 0 -3.987630 -0.912015 0.464218 17 6 0 -3.547641 -0.258113 -1.777351 18 6 0 2.666313 -0.991900 1.061878 19 6 0 -5.326997 -1.141930 0.182982 20 6 0 -4.884458 -0.474672 -2.111952 21 6 0 -3.106119 2.705550 1.374900 22 6 0 2.426611 -1.372686 2.361099 23 6 0 -5.751804 -0.913180 -1.120126 24 6 0 3.961481 -0.571615 0.496731 25 6 0 -2.626091 3.808177 -0.345810 26 6 0 5.140303 -0.573772 1.265518 27 6 0 4.034168 -0.154685 -0.844839 28 6 0 6.350465 -0.172481 0.718013 29 6 0 5.239572 0.248580 -1.403869 30 6 0 6.409269 0.242995 -0.624705 31 6 0 7.655326 0.657654 -1.194235 32 1 0 -1.532357 -2.017108 1.027985 33 1 0 -0.385851 1.023961 1.176972 34 1 0 -1.875800 0.421032 1.936867 35 1 0 -0.169069 -2.144314 -1.712790 36 1 0 -1.810874 -2.717462 -1.355352 37 1 0 -0.414374 -3.507617 -0.605139 38 1 0 -1.073541 1.232830 -1.346119 39 1 0 -2.850971 0.076226 -2.536226 40 1 0 -6.007229 -1.485307 0.952569 41 1 0 -5.250231 -0.309648 -3.118750 42 1 0 -3.528033 2.336151 2.298732 43 1 0 3.116161 -1.435510 3.189727 44 1 0 -2.627421 4.577365 -1.105642 45 1 0 5.118958 -0.893927 2.301294 46 1 0 3.130187 -0.150631 -1.441440 47 1 0 7.251177 -0.179681 1.321742 48 1 0 5.281561 0.568447 -2.439275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799378 4.697005 0.000000 4 O 4.664944 4.289591 6.326048 0.000000 5 N 5.154152 3.667914 6.246603 2.951244 0.000000 6 N 2.575284 5.346535 8.760749 3.148393 4.821473 7 N 6.012489 4.804823 6.617573 2.798716 1.362852 8 N 7.242310 5.062761 6.488066 4.816392 2.198443 9 N 9.384057 12.888420 15.862791 9.586142 11.101253 10 C 3.910518 2.904224 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397301 2.406653 3.868653 12 C 3.741712 2.981233 6.412023 2.421941 1.458592 13 C 5.065699 2.381223 4.152959 2.433504 2.951430 14 C 3.921367 4.092607 6.409380 2.843404 5.066939 15 C 1.766359 4.158836 7.875106 3.047155 4.337304 16 C 5.270365 1.361466 3.602502 3.753753 3.521134 17 C 6.310492 3.628793 3.625523 2.763305 3.691648 18 C 2.552492 6.282991 10.028957 4.436295 5.692392 19 C 6.574144 2.343102 2.354211 4.888738 4.563706 20 C 7.453142 4.123792 2.364176 4.155948 4.696322 21 C 6.043636 3.893262 6.169990 4.229903 1.346974 22 C 1.723820 6.040804 10.206038 5.188228 5.935539 23 C 7.539401 3.601434 1.349327 5.014773 5.039434 24 C 3.997842 7.662824 11.190487 5.228354 6.634784 25 C 7.157122 5.455744 6.714946 4.048445 2.101200 26 C 4.722807 8.749712 12.494591 6.593241 7.747560 27 C 5.000041 8.100041 11.141025 4.954578 6.728091 28 C 6.100673 10.028027 13.603118 7.517011 8.764023 29 C 6.319859 9.464590 12.365693 6.123465 7.873502 30 C 6.794616 10.356805 13.551639 7.321197 8.826811 31 C 8.221953 11.749292 14.814350 8.546851 10.061765 32 H 2.777721 2.336902 6.101512 3.316753 4.136231 33 H 3.335410 3.898493 7.469086 2.615062 2.077556 34 H 3.494952 2.318799 6.359772 3.368894 2.063781 35 H 4.400184 4.956065 6.960850 2.559919 5.236468 36 H 4.789080 3.898791 5.474518 3.134638 5.219754 37 H 3.803982 4.595248 7.095770 3.871167 5.975670 38 H 5.272425 4.631087 6.425661 0.978411 2.456767 39 H 6.527212 4.507307 4.507487 2.344146 3.878650 40 H 6.968907 2.577401 2.617628 5.860279 5.267302 41 H 8.409393 5.207377 2.604860 4.775328 5.486465 42 H 5.952765 3.522291 6.184239 4.903526 2.135459 43 H 2.455541 6.855150 11.166813 6.235953 6.770064 44 H 8.088945 6.459031 7.225391 4.645413 3.142838 45 H 4.451575 8.718383 12.727239 7.085510 7.982689 46 H 4.934780 7.491071 10.226260 4.038587 6.095031 47 H 6.796704 10.879885 14.592101 8.551537 9.658484 48 H 7.142981 9.944807 12.488461 6.279204 8.185926 6 7 8 9 10 6 N 0.000000 7 N 5.101884 0.000000 8 N 6.975906 2.262398 0.000000 9 N 7.636602 10.692220 12.670187 0.000000 10 C 3.250220 3.008283 4.536307 10.424664 0.000000 11 C 2.507060 4.489667 5.987365 10.085374 1.572217 12 C 3.595250 2.448780 3.626198 10.462134 1.555470 13 C 4.699197 3.474891 4.472059 11.876742 1.542523 14 C 3.052667 5.432983 7.086312 10.152015 2.572171 15 C 1.300090 4.923006 6.534172 8.898755 2.579135 16 C 5.544998 4.371499 4.769012 12.974210 2.584727 17 C 5.536629 3.756600 4.790351 12.281389 2.561159 18 C 1.385153 6.022128 7.786972 6.883015 4.476416 19 C 6.880078 5.300930 5.333104 14.277377 3.879279 20 C 6.874154 4.791662 5.348501 13.640546 3.859031 21 C 6.071751 2.209496 1.328148 12.279024 3.633380 22 C 2.321416 6.534190 8.006603 7.792516 4.860430 23 C 7.429897 5.449925 5.580443 14.556490 4.346108 24 C 2.464546 6.722093 8.616146 5.408919 5.583841 25 C 6.411853 1.326968 1.359084 11.713792 4.165299 26 C 3.758834 7.883751 9.661224 4.843266 6.870209 27 C 2.843989 6.541644 8.618343 4.844026 5.651867 28 C 4.896414 8.738518 10.580510 3.518798 7.971459 29 C 4.232252 7.544347 9.633597 3.518949 6.944339 30 C 5.093013 8.592693 10.574075 2.595936 8.010791 31 C 6.490433 9.720815 11.705186 1.164516 9.329737 32 H 3.335644 5.005773 6.149141 10.970595 2.149264 33 H 2.968418 2.749475 4.169366 9.488180 2.168208 34 H 4.087221 3.319520 3.931689 11.155363 2.198929 35 H 2.835084 5.341513 7.232436 9.379335 2.853728 36 H 4.090545 5.570326 7.055235 11.122224 2.787721 37 H 3.281240 6.433163 8.042273 10.192706 3.519002 38 H 3.805834 1.943886 4.081957 9.750447 1.947738 39 H 5.319157 3.592445 5.007114 11.589975 2.726088 40 H 7.606746 6.137190 5.892859 15.111514 4.740107 41 H 7.619242 5.362335 5.928721 14.056468 4.728937 42 H 6.427206 3.239001 2.155334 12.892543 4.038882 43 H 3.364692 7.402524 8.758946 7.761291 5.882735 44 H 7.114076 2.106050 2.154574 11.863649 5.001799 45 H 4.121907 8.284791 9.902391 5.642985 7.158261 46 H 2.464683 5.823907 7.985927 5.660257 4.879778 47 H 5.861763 9.675735 11.437240 3.502294 8.946364 48 H 4.859372 7.690047 9.841737 3.502637 7.271557 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934404 3.901465 2.499324 0.000000 16 C 3.171410 3.120451 1.398578 3.830302 4.512656 17 C 3.595817 3.655861 1.400567 3.660472 4.953405 18 C 3.695002 4.488146 5.952537 4.305195 2.232462 19 C 4.455691 4.424721 2.458307 4.852930 5.853290 20 C 4.771361 4.823557 2.447817 4.713559 6.207035 21 C 4.946232 2.546739 3.675924 6.176021 5.475386 22 C 3.934193 4.642786 6.244137 4.770301 2.452292 23 C 5.093997 5.107364 2.803640 5.200568 6.560046 24 C 4.962840 5.603380 7.088691 5.365090 3.598228 25 C 5.687611 3.498858 4.298890 6.632546 6.185609 26 C 6.198076 6.732847 8.383662 6.650028 4.749589 27 C 5.245443 5.865421 7.108901 5.409912 4.138224 28 C 7.392305 7.861879 9.489784 7.729402 5.999481 29 C 6.610728 7.130279 8.379836 6.687452 5.526621 30 C 7.577020 8.042883 9.495499 7.752633 6.331795 31 C 8.953958 9.365208 10.796296 9.062241 7.744841 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802472 1.091787 3.480903 4.169465 2.593206 34 H 2.786327 1.089031 2.834832 4.261543 3.163647 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722732 38 H 3.239570 2.427819 2.752507 3.809887 3.776405 39 H 3.791603 3.890059 2.135245 3.685002 4.987907 40 H 5.161689 5.108048 3.433497 5.622497 6.488385 41 H 5.656747 5.729914 3.432546 5.424406 7.066552 42 H 5.137990 2.884323 3.975805 6.451914 5.663324 43 H 4.967850 5.528444 7.248787 5.805895 3.511715 44 H 6.536347 4.482859 5.100816 7.351646 7.021399 45 H 6.385706 6.901405 8.648665 6.959636 4.881136 46 H 4.594429 5.280509 6.270732 4.645643 3.732077 47 H 8.330912 8.756779 10.470234 8.705873 6.895192 48 H 7.071355 7.565032 8.629140 7.012060 6.154920 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833168 4.349129 6.862222 4.599572 5.043257 22 C 6.704690 7.352600 1.374930 8.057039 8.617792 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956463 7.852174 1.474276 9.311257 9.223083 25 C 4.978971 4.408319 7.282298 5.663751 5.153860 26 C 9.169277 9.210812 2.517324 10.538455 10.578892 27 C 8.163114 7.639640 2.491490 9.469027 9.013870 28 C 10.367620 10.208167 3.789811 11.729843 11.589802 29 C 9.485673 8.809730 3.773640 10.775156 10.174501 30 C 10.517382 10.035923 4.287102 11.845265 11.413817 31 C 11.864770 11.255449 5.718507 13.178617 12.624205 32 H 2.750896 3.876254 4.322156 3.984879 4.845090 33 H 4.150763 4.513164 3.659597 5.485801 5.770649 34 H 2.899230 4.129371 4.836608 4.174892 5.123207 35 H 4.565012 3.869971 4.131130 5.585960 5.018160 36 H 3.362847 3.040204 5.372688 4.148722 3.879365 37 H 4.544099 4.663767 4.312588 5.509217 5.608110 38 H 4.045936 2.920623 4.973368 5.105832 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758624 4.831671 7.139723 4.450810 5.403217 43 H 7.626683 8.394307 2.219661 8.967364 9.645772 44 H 5.869235 4.967881 7.983638 6.454347 5.624051 45 H 9.290055 9.599455 2.749767 10.661460 10.941703 46 H 7.407736 6.687134 2.681326 8.668643 8.049169 47 H 11.295241 11.234990 4.663497 12.666221 12.615503 48 H 9.825474 8.892477 4.640288 11.060883 10.224636 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130303 8.900367 0.000000 24 C 7.839768 2.544289 9.852857 0.000000 25 C 2.099300 7.726480 5.714968 7.955410 0.000000 26 C 8.875212 3.033593 11.155468 1.407358 9.061717 27 C 8.005741 3.787586 9.819182 1.406742 7.766103 28 C 9.906641 4.420052 12.263454 2.432184 9.877039 29 C 9.132843 4.971543 11.056245 2.432801 8.698211 30 C 10.030214 5.233261 12.225951 2.812983 9.717305 31 C 11.251801 6.640945 13.499042 4.244404 10.786712 32 H 4.990047 4.226807 4.861766 5.705606 6.084202 33 H 3.204181 3.880208 6.150010 4.680586 3.884508 34 H 2.654903 4.680613 5.113583 6.093701 4.152867 35 H 6.456104 4.891782 5.747510 4.941337 6.583141 36 H 6.208139 5.794541 4.340702 6.430782 6.653399 37 H 7.054749 4.629006 5.956884 5.383524 7.647208 38 H 3.701922 5.725666 5.151949 5.657170 3.169139 39 H 4.719677 7.344114 3.376254 7.485187 4.333123 40 H 5.114498 8.551392 2.165326 10.020868 6.413959 41 H 5.820784 9.491718 2.147167 9.899292 5.615318 42 H 1.080709 7.015493 5.214585 8.233779 3.158159 43 H 7.691472 1.079839 9.873625 2.951798 8.542233 44 H 3.144191 8.541934 6.317283 8.514295 1.081201 45 H 9.025870 2.735237 11.396489 2.167968 9.439424 46 H 7.414921 4.055581 8.920453 2.150531 7.071584 47 H 10.751789 5.077398 13.250595 3.414141 10.781659 48 H 9.458769 5.912896 11.210286 3.415039 8.798261 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727568 2.459365 2.459097 1.431421 32 H 6.831107 6.161354 8.101705 7.543625 8.420741 33 H 5.753170 5.001349 6.857119 6.237575 7.073161 34 H 7.118008 6.557214 8.337224 7.862492 8.673852 35 H 6.286998 4.730662 7.231961 5.922396 7.082210 36 H 7.731961 6.402575 8.796774 7.649088 8.767491 37 H 6.554482 5.575764 7.657475 6.834771 7.786500 38 H 6.978274 5.316500 7.832714 6.389639 7.582391 39 H 8.873343 7.093607 9.763112 8.171220 9.456943 40 H 11.189115 10.287414 12.429447 11.621089 12.635041 41 H 11.280725 9.560061 12.219481 10.643703 11.936064 42 H 9.201914 8.559975 10.313904 9.743619 10.567769 43 H 2.922726 4.331394 4.262082 5.333494 5.311481 44 H 9.617387 8.175395 10.319360 8.984258 10.033933 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402114 47 H 2.148083 3.878640 1.084354 3.414516 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391504 3.253424 0.000000 34 H 10.035046 2.624604 1.777895 0.000000 35 H 8.327129 3.063753 4.293680 4.776393 0.000000 36 H 10.051185 2.499672 4.737256 4.548963 1.775327 37 H 9.100362 2.477619 4.869490 4.902229 1.773601 38 H 8.749115 4.050800 2.623459 3.475721 3.515341 39 H 10.607605 4.338708 4.556628 4.591123 3.577911 40 H 13.995230 4.506992 6.160087 4.655285 6.451554 41 H 13.084069 5.825240 6.625250 6.122087 5.582198 42 H 11.835780 4.954632 3.585177 2.555093 6.888361 43 H 6.648645 5.159468 4.729088 5.471388 5.943889 44 H 11.004857 7.017022 4.781385 5.205468 7.182833 45 H 4.589040 6.864608 5.936777 7.126610 6.755706 46 H 4.603403 5.596527 4.538532 6.066272 3.864388 47 H 2.682276 8.978469 7.732653 9.167385 8.253982 48 H 2.681948 8.070717 6.738271 8.390481 6.131576 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843077 0.000000 39 H 3.206393 4.744474 2.431737 0.000000 40 H 4.945109 6.147863 6.083874 4.957020 0.000000 41 H 4.553715 6.319079 4.792306 2.498936 4.304749 42 H 6.468382 7.230281 4.530650 5.379823 4.749959 43 H 6.824721 5.582053 6.726630 8.407054 9.393807 44 H 7.344631 8.397322 3.695712 4.728297 7.239843 45 H 8.044806 6.774695 7.494916 9.373504 11.223228 46 H 5.568672 4.953046 4.426554 6.084757 9.539655 47 H 9.784066 8.576055 8.855146 10.816784 13.327652 48 H 7.891434 7.240307 6.482570 8.147991 11.964920 41 42 43 44 45 41 H 0.000000 42 H 6.270194 0.000000 43 H 10.538547 7.691853 0.000000 44 H 5.900393 4.174195 9.359145 0.000000 45 H 11.714877 9.230594 2.256950 10.077135 0.000000 46 H 8.548103 8.031491 4.806123 7.457664 4.302994 47 H 13.267256 11.111943 4.707955 11.229799 2.452759 48 H 10.590155 10.157875 6.355350 8.966716 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690233 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1370062822 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 -0.000000 -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 3.55D-15 for 599. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1473 419. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 599. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 2774 1976. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000694 -0.000003412 -0.000002313 2 9 0.000000375 -0.000002943 -0.000000854 3 9 -0.000000146 0.000000848 -0.000000244 4 8 -0.000000280 0.000001538 0.000000583 5 7 -0.000000327 -0.000001327 0.000003333 6 7 -0.000000008 -0.000000168 -0.000001404 7 7 -0.000000631 0.000000290 0.000004067 8 7 -0.000000460 -0.000001497 0.000005870 9 7 -0.000000408 0.000003548 0.000000015 10 6 0.000000133 -0.000000096 0.000000179 11 6 0.000000089 -0.000000295 -0.000001738 12 6 0.000000143 -0.000001616 0.000001520 13 6 -0.000000125 0.000000174 -0.000000062 14 6 0.000000269 0.000001045 -0.000003237 15 6 0.000000588 -0.000001149 -0.000002183 16 6 0.000000248 -0.000001258 -0.000000321 17 6 -0.000000329 0.000001847 0.000000299 18 6 0.000000396 -0.000000985 -0.000001605 19 6 0.000000116 -0.000001069 -0.000000565 20 6 -0.000000275 0.000002122 0.000000302 21 6 -0.000000082 -0.000002480 0.000004435 22 6 0.000000475 -0.000002992 -0.000002145 23 6 0.000000048 0.000000661 -0.000000126 24 6 0.000000135 -0.000000124 -0.000001330 25 6 -0.000000505 0.000000137 0.000005693 26 6 0.000000358 -0.000000936 -0.000001506 27 6 -0.000000099 0.000001766 -0.000000880 28 6 0.000000093 -0.000000082 -0.000001150 29 6 -0.000000210 0.000002646 -0.000000356 30 6 -0.000000112 0.000001836 -0.000000704 31 6 -0.000000502 0.000002682 -0.000000191 32 1 0.000000486 -0.000001641 -0.000002353 33 1 0.000000036 -0.000001645 0.000001637 34 1 0.000000235 -0.000002961 0.000000975 35 1 0.000000028 0.000002299 -0.000002761 36 1 0.000000176 0.000001559 -0.000003239 37 1 0.000000402 0.000000767 -0.000004563 38 1 -0.000000430 0.000001646 0.000002003 39 1 -0.000000420 0.000003003 0.000000746 40 1 0.000000390 -0.000002212 -0.000000856 41 1 -0.000000504 0.000003428 0.000000590 42 1 0.000000007 -0.000003660 0.000003846 43 1 0.000000723 -0.000003876 -0.000002341 44 1 -0.000000892 0.000001100 0.000006779 45 1 0.000000596 -0.000002324 -0.000001962 46 1 -0.000000209 0.000002423 -0.000000571 47 1 0.000000236 -0.000000718 -0.000001324 48 1 -0.000000520 0.000004101 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000179 RMS 0.000000047 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= 0.00D+00 DEPred=-6.84D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 8.78D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00035 0.00240 0.00304 0.00353 0.00534 Eigenvalues --- 0.00710 0.00962 0.01415 0.01434 0.01473 Eigenvalues --- 0.01734 0.01757 0.01947 0.02004 0.02025 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02131 Eigenvalues --- 0.02144 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02235 0.02261 0.02407 Eigenvalues --- 0.02445 0.02657 0.02918 0.03783 0.04512 Eigenvalues --- 0.04788 0.04922 0.05321 0.05506 0.05615 Eigenvalues --- 0.05624 0.05844 0.05955 0.06547 0.07197 Eigenvalues --- 0.07881 0.08307 0.08402 0.09410 0.12681 Eigenvalues --- 0.14143 0.15016 0.15690 0.15974 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16013 0.16034 Eigenvalues --- 0.16046 0.16076 0.16152 0.16343 0.17214 Eigenvalues --- 0.17827 0.18835 0.19463 0.20276 0.21968 Eigenvalues --- 0.22437 0.22757 0.23061 0.24000 0.24005 Eigenvalues --- 0.24171 0.24418 0.24872 0.24994 0.25038 Eigenvalues --- 0.25116 0.25604 0.25791 0.26123 0.26411 Eigenvalues --- 0.27245 0.28256 0.28659 0.28951 0.30623 Eigenvalues --- 0.30847 0.31769 0.32894 0.34375 0.34439 Eigenvalues --- 0.34550 0.34657 0.34716 0.34859 0.35155 Eigenvalues --- 0.35324 0.35435 0.35471 0.35537 0.35616 Eigenvalues --- 0.35655 0.35675 0.35709 0.35951 0.36119 Eigenvalues --- 0.36218 0.40748 0.41182 0.41377 0.41671 Eigenvalues --- 0.42128 0.42577 0.44042 0.44239 0.45250 Eigenvalues --- 0.45735 0.46227 0.46368 0.46845 0.47120 Eigenvalues --- 0.47196 0.48346 0.48994 0.49594 0.50698 Eigenvalues --- 0.51211 0.53080 0.53742 0.55026 0.59447 Eigenvalues --- 0.62133 0.63782 1.25578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.76964334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.75300 0.24700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33793 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 -0.00000 -0.00000 2.97106 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 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 -0.00000 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D43 1.10747 -0.00000 -0.00000 -0.00000 -0.00000 1.10746 D44 -0.99273 -0.00000 -0.00000 -0.00000 -0.00000 -0.99273 D45 -0.97860 -0.00000 -0.00000 -0.00000 -0.00000 -0.97860 D46 -3.06506 0.00000 -0.00000 -0.00000 -0.00000 -3.06506 D47 1.11793 0.00000 -0.00000 -0.00000 -0.00000 1.11793 D48 -3.10301 -0.00000 0.00000 -0.00000 -0.00000 -3.10301 D49 0.04284 -0.00000 -0.00000 -0.00000 -0.00000 0.04284 D50 1.12294 0.00000 0.00000 -0.00000 -0.00000 1.12294 D51 -2.01439 0.00000 -0.00000 -0.00000 -0.00000 -2.01439 D52 -0.99302 -0.00000 0.00000 -0.00000 -0.00000 -0.99302 D53 2.15283 -0.00000 -0.00000 -0.00000 -0.00000 2.15283 D54 1.12852 -0.00000 0.00000 -0.00000 0.00000 1.12852 D55 -0.97684 -0.00000 0.00000 -0.00000 0.00000 -0.97684 D56 -3.06307 -0.00000 0.00000 -0.00000 0.00000 -3.06307 D57 -1.08223 -0.00000 0.00000 -0.00000 -0.00000 -1.08223 D58 3.09560 -0.00000 0.00000 -0.00000 0.00000 3.09560 D59 1.00937 -0.00000 0.00000 -0.00000 0.00000 1.00937 D60 -3.12120 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00184 D80 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D81 -0.00110 -0.00000 0.00000 -0.00000 -0.00000 -0.00110 D82 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D83 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D84 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D85 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 0.00000 -0.00000 0.00000 0.00000 -3.14063 D87 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D88 -0.00011 -0.00000 -0.00000 0.00000 -0.00000 -0.00011 D89 -3.09573 -0.00000 -0.00000 0.00000 -0.00000 -3.09573 D90 0.04637 -0.00000 -0.00000 0.00000 -0.00000 0.04637 D91 0.04698 -0.00000 -0.00000 0.00000 -0.00000 0.04698 D92 -3.09410 -0.00000 -0.00000 0.00000 -0.00000 -3.09411 D93 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 -0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000098 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-6.587165D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778980 2.571632 2 9 0 -3.577951 -1.141520 1.742143 3 9 0 -7.049229 -1.128220 -1.422016 4 8 0 -0.882561 0.275570 -1.279005 5 7 0 -2.123212 2.064601 0.713479 6 7 0 1.551765 -1.020314 0.239909 7 7 0 -1.800089 2.771360 -0.406097 8 7 0 -3.448375 3.818619 0.736202 9 7 0 8.669019 0.995278 -1.657393 10 6 0 -1.573940 -0.217084 -0.145682 11 6 0 -0.893072 -1.575061 0.259512 12 6 0 -1.444146 0.809580 1.015610 13 6 0 -3.058589 -0.466748 -0.481632 14 6 0 -0.817750 -2.545998 -0.933339 15 6 0 0.480077 -1.401036 0.869805 16 6 0 -3.987632 -0.912010 0.464224 17 6 0 -3.547646 -0.258120 -1.777349 18 6 0 2.666309 -0.991913 1.061879 19 6 0 -5.327001 -1.141918 0.182993 20 6 0 -4.884465 -0.474672 -2.111945 21 6 0 -3.106086 2.705564 1.374891 22 6 0 2.426609 -1.372719 2.361095 23 6 0 -5.751810 -0.913171 -1.120115 24 6 0 3.961474 -0.571615 0.496735 25 6 0 -2.626056 3.808178 -0.345829 26 6 0 5.140297 -0.573775 1.265519 27 6 0 4.034156 -0.154668 -0.844830 28 6 0 6.350456 -0.172471 0.718017 29 6 0 5.239557 0.248610 -1.403858 30 6 0 6.409255 0.243022 -0.624696 31 6 0 7.655309 0.657695 -1.194223 32 1 0 -1.532363 -2.017115 1.027986 33 1 0 -0.385840 1.023948 1.176961 34 1 0 -1.875792 0.421033 1.936859 35 1 0 -0.169076 -2.144335 -1.712789 36 1 0 -1.810884 -2.717474 -1.355349 37 1 0 -0.414388 -3.507634 -0.605134 38 1 0 -1.073536 1.232811 -1.346133 39 1 0 -2.850976 0.076212 -2.536227 40 1 0 -6.007233 -1.485289 0.952584 41 1 0 -5.250241 -0.309651 -3.118743 42 1 0 -3.527998 2.336174 2.298727 43 1 0 3.116161 -1.435552 3.189721 44 1 0 -2.627383 4.577361 -1.105664 45 1 0 5.118957 -0.893942 2.301292 46 1 0 3.130174 -0.150611 -1.441429 47 1 0 7.251170 -0.179673 1.321744 48 1 0 5.281542 0.568491 -2.439260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664955 4.289592 6.326047 0.000000 5 N 5.154171 3.667919 6.246606 2.951244 0.000000 6 N 2.575284 5.346530 8.760749 3.148389 4.821455 7 N 6.012507 4.804827 6.617574 2.798714 1.362852 8 N 7.242328 5.062774 6.488086 4.816395 2.198443 9 N 9.384058 12.888406 15.862785 9.586127 11.101205 10 C 3.910526 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741729 2.981236 6.412023 2.421941 1.458592 13 C 5.065704 2.381224 4.152959 2.433504 2.951432 14 C 3.921359 4.092611 6.409386 2.843401 5.066938 15 C 1.766359 4.158835 7.875107 3.047158 4.337303 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310496 3.628793 3.625523 2.763304 3.691649 18 C 2.552493 6.282987 10.028957 4.436296 5.692379 19 C 6.574146 2.343101 2.354211 4.888738 4.563710 20 C 7.453145 4.123792 2.364176 4.155947 4.696323 21 C 6.043654 3.893274 6.170005 4.229905 1.346974 22 C 1.723820 6.040802 10.206038 5.188235 5.935544 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662816 11.190486 5.228350 6.634758 25 C 7.157140 5.455753 6.714958 4.048446 2.101200 26 C 4.722809 8.749706 12.494591 6.593239 7.747538 27 C 5.000041 8.100029 11.141022 4.954565 6.728051 28 C 6.100675 10.028019 13.603116 7.517005 8.763993 29 C 6.319860 9.464577 12.365688 6.123450 7.873456 30 C 6.794617 10.356793 13.551635 7.321186 8.826770 31 C 8.221954 11.749278 14.814345 8.546837 10.061719 32 H 2.777719 2.336903 6.101512 3.316753 4.136233 33 H 3.335429 3.898494 7.469087 2.615066 2.077556 34 H 3.494970 2.318799 6.359770 3.368894 2.063781 35 H 4.400176 4.956069 6.960858 2.559916 5.236466 36 H 4.789072 3.898797 5.474526 3.134633 5.219756 37 H 3.803967 4.595251 7.095775 3.871165 5.975670 38 H 5.272439 4.631089 6.425661 0.978411 2.456765 39 H 6.527217 4.507307 4.507487 2.344144 3.878650 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775327 5.486466 42 H 5.952782 3.522306 6.184256 4.903529 2.135459 43 H 2.455541 6.855149 11.166813 6.235962 6.770072 44 H 8.088963 6.459040 7.225404 4.645413 3.142838 45 H 4.451579 8.718380 12.727241 7.085513 7.982678 46 H 4.934779 7.491059 10.226257 4.038570 6.094986 47 H 6.796707 10.879878 14.592099 8.551533 9.658457 48 H 7.142980 9.944791 12.488455 6.279184 8.185871 6 7 8 9 10 6 N 0.000000 7 N 5.101867 0.000000 8 N 6.975886 2.262398 0.000000 9 N 7.636601 10.692167 12.670114 0.000000 10 C 3.250214 3.008282 4.536312 10.424649 0.000000 11 C 2.507061 4.489665 5.987369 10.085373 1.572216 12 C 3.595234 2.448781 3.626198 10.462100 1.555470 13 C 4.699193 3.474892 4.472071 11.876731 1.542523 14 C 3.052674 5.432980 7.086318 10.152028 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544995 4.371501 4.769027 12.974198 2.584728 17 C 5.536629 3.756599 4.790364 12.281380 2.561159 18 C 1.385153 6.022117 7.786954 6.883015 4.476413 19 C 6.880076 5.300932 5.333123 14.277367 3.879280 20 C 6.874155 4.791662 5.348518 13.640539 3.859031 21 C 6.071732 2.209496 1.328148 12.278962 3.633385 22 C 2.321416 6.534196 8.006604 7.792518 4.860434 23 C 7.429896 5.449926 5.580462 14.556482 4.346108 24 C 2.464546 6.722068 8.616111 5.408919 5.583833 25 C 6.411834 1.326968 1.359084 11.713724 4.165302 26 C 3.758835 7.883730 9.661190 4.843265 6.870204 27 C 2.843988 6.541602 8.618292 4.844026 5.651853 28 C 4.896414 8.738488 10.580464 3.518798 7.971450 29 C 4.232251 7.544297 9.633535 3.518949 6.944323 30 C 5.093012 8.592649 10.574016 2.595936 8.010778 31 C 6.490431 9.720766 11.705118 1.164516 9.329722 32 H 3.335644 5.005774 6.149149 10.970596 2.149264 33 H 2.968397 2.749477 4.169362 9.488142 2.168208 34 H 4.087208 3.319520 3.931690 11.155333 2.198928 35 H 2.835092 5.341508 7.232439 9.379347 2.853728 36 H 4.090551 5.570324 7.055245 11.122235 2.787721 37 H 3.281252 6.433161 8.042278 10.192730 3.519002 38 H 3.805825 1.943883 4.081958 9.750420 1.947738 39 H 5.319157 3.592443 5.007123 11.589967 2.726087 40 H 7.606744 6.137193 5.892878 15.111504 4.740107 41 H 7.619243 5.362334 5.928737 14.056464 4.728937 42 H 6.427187 3.239001 2.155334 12.892483 4.038887 43 H 3.364692 7.402535 8.758950 7.761294 5.882739 44 H 7.114057 2.106050 2.154574 11.863575 5.001801 45 H 4.121909 8.284781 9.902370 5.642984 7.158260 46 H 2.464681 5.823858 7.985873 5.660257 4.879760 47 H 5.861763 9.675708 11.437196 3.502294 8.946357 48 H 4.859371 7.689986 9.841664 3.502637 7.271538 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090094 0.000000 15 C 1.512706 2.934403 3.901465 2.499323 0.000000 16 C 3.171411 3.120452 1.398579 3.830307 4.512656 17 C 3.595817 3.655861 1.400567 3.660474 4.953406 18 C 3.695003 4.488136 5.952536 4.305199 2.232462 19 C 4.455692 4.424721 2.458307 4.852935 5.853290 20 C 4.771361 4.823557 2.447817 4.713563 6.207036 21 C 4.946236 2.546739 3.675934 6.176026 5.475385 22 C 3.934193 4.642791 6.244139 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200573 6.560047 24 C 4.962841 5.603361 7.088687 5.365098 3.598228 25 C 5.687612 3.498859 4.298898 6.632547 6.185608 26 C 6.198077 6.732831 8.383658 6.650035 4.749590 27 C 5.245442 5.865390 7.108892 5.409924 4.138223 28 C 7.392306 7.861858 9.489778 7.729410 5.999481 29 C 6.610727 7.130245 8.379825 6.687465 5.526620 30 C 7.577020 8.042854 9.495489 7.752644 6.331794 31 C 8.953958 9.365175 10.796285 9.062253 7.744840 32 H 1.093004 2.828099 2.648008 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169463 2.593203 34 H 2.786327 1.089031 2.834830 4.261544 3.163646 35 H 2.176745 4.218481 3.560805 1.090713 2.764721 36 H 2.180657 4.265684 2.717705 1.092617 3.454392 37 H 2.170620 4.724992 4.031630 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809885 3.776406 39 H 3.791603 3.890058 2.135245 3.685003 4.987909 40 H 5.161691 5.108049 3.433496 5.622503 6.488385 41 H 5.656748 5.729914 3.432546 5.424410 7.066554 42 H 5.137995 2.884323 3.975816 6.451922 5.663323 43 H 4.967850 5.528451 7.248789 5.805890 3.511715 44 H 6.536348 4.482859 5.100823 7.351647 7.021397 45 H 6.385709 6.901398 8.648666 6.959642 4.881138 46 H 4.594427 5.280474 6.270721 4.645657 3.732074 47 H 8.330913 8.756761 10.470230 8.705880 6.895192 48 H 7.071354 7.564993 8.629126 7.012075 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681206 6.871165 0.000000 19 C 1.387753 2.791084 8.042882 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833181 4.349139 6.862205 4.599587 5.043269 22 C 6.704689 7.352603 1.374930 8.057038 8.617795 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956457 7.852173 1.474276 9.311253 9.223082 25 C 4.978981 4.408328 7.282283 5.663762 5.153871 26 C 9.169273 9.210811 2.517325 10.538452 10.578892 27 C 8.163105 7.639634 2.491490 9.469020 9.013867 28 C 10.367613 10.208164 3.789811 11.729838 11.589801 29 C 9.485662 8.809722 3.773640 10.775148 10.174495 30 C 10.517372 10.035917 4.287102 11.845258 11.413813 31 C 11.864759 11.255441 5.718507 13.178608 12.624199 32 H 2.750896 3.876252 4.322157 3.984878 4.845089 33 H 4.150763 4.513166 3.659583 5.485802 5.770650 34 H 2.899228 4.129369 4.836599 4.174889 5.123204 35 H 4.565017 3.869975 4.131134 5.585967 5.018167 36 H 3.362853 3.040206 5.372691 4.148729 3.879369 37 H 4.544102 4.663768 4.312595 5.509222 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688250 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758639 4.831682 7.139706 4.450828 5.403230 43 H 7.626683 8.394311 2.219661 8.967364 9.645775 44 H 5.869245 4.967890 7.983623 6.454358 5.624062 45 H 9.290055 9.599458 2.749768 10.661460 10.941705 46 H 7.407726 6.687127 2.681326 8.668635 8.049164 47 H 11.295235 11.234988 4.663498 12.666217 12.615502 48 H 9.825461 8.892467 4.640288 11.060872 10.224629 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130317 8.900368 0.000000 24 C 7.839736 2.544290 9.852855 0.000000 25 C 2.099300 7.726484 5.714980 7.955379 0.000000 26 C 8.875182 3.033595 11.155467 1.407359 9.061688 27 C 8.005694 3.787586 9.819178 1.406742 7.766053 28 C 9.906602 4.420054 12.263451 2.432184 9.876999 29 C 9.132788 4.971544 11.056238 2.432801 8.698150 30 C 10.030163 5.233262 12.225945 2.812984 9.717250 31 C 11.251744 6.640946 13.499036 4.244404 10.786649 32 H 4.990054 4.226806 4.861765 5.705606 6.084206 33 H 3.204177 3.880213 6.150011 4.680562 3.884507 34 H 2.654903 4.680617 5.113580 6.093684 4.152868 35 H 6.456107 4.891779 5.747517 4.941344 6.583141 36 H 6.208148 5.794538 4.340708 6.430788 6.653403 37 H 7.054754 4.629000 5.956889 5.383538 7.647210 38 H 3.701922 5.725674 5.151948 5.657159 3.169139 39 H 4.719684 7.344118 3.376254 7.485187 4.333129 40 H 5.114513 8.551390 2.165327 10.020864 6.413971 41 H 5.820796 9.491721 2.147166 9.899293 5.615328 42 H 1.080709 7.015492 5.214602 8.233748 3.158159 43 H 7.691476 1.079839 9.873626 2.951799 8.542240 44 H 3.144191 8.541938 6.317294 8.514263 1.081201 45 H 9.025852 2.735241 11.396490 2.167969 9.439407 46 H 7.414872 4.055581 8.920447 2.150531 7.071529 47 H 10.751752 5.077400 13.250592 3.414141 10.781621 48 H 9.458706 5.912896 11.210278 3.415039 8.798189 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753151 5.001313 6.857093 6.237536 7.073127 34 H 7.117995 6.557188 8.337205 7.862462 8.673826 35 H 6.287004 4.730675 7.231968 5.922410 7.082221 36 H 7.731967 6.402585 8.796781 7.649100 8.767501 37 H 6.554494 5.575785 7.657490 6.834795 7.786521 38 H 6.978267 5.316477 7.832700 6.389611 7.582369 39 H 8.873343 7.093601 9.763110 8.171213 9.456938 40 H 11.189111 10.287407 12.429441 11.621080 12.635033 41 H 11.280727 9.560059 12.219481 10.643700 11.936062 42 H 9.201884 8.559931 10.313865 9.743566 10.567719 43 H 2.922728 4.331395 4.262085 5.333496 5.311484 44 H 9.617358 8.175343 10.319317 8.984194 10.033875 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391467 3.253425 0.000000 34 H 10.035017 2.624606 1.777895 0.000000 35 H 8.327141 3.063753 4.293676 4.776392 0.000000 36 H 10.051196 2.499673 4.737255 4.548964 1.775327 37 H 9.100384 2.477619 4.869487 4.902229 1.773601 38 H 8.749090 4.050800 2.623462 3.475720 3.515338 39 H 10.607598 4.338706 4.556629 4.591120 3.577914 40 H 13.995221 4.506992 6.160087 4.655283 6.451560 41 H 13.084065 5.825239 6.625251 6.122084 5.582205 42 H 11.835723 4.954641 3.585172 2.555093 6.888366 43 H 6.648648 5.159466 4.729096 5.471395 5.943884 44 H 11.004789 7.017026 4.781385 5.205469 7.182832 45 H 4.589039 6.864612 5.936768 7.126604 6.755710 46 H 4.603403 5.596525 4.538491 6.066242 3.864404 47 H 2.682276 8.978471 7.732631 9.167369 8.253989 48 H 2.681948 8.070716 6.738227 8.390446 6.131592 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018522 4.843075 0.000000 39 H 3.206392 4.744474 2.431736 0.000000 40 H 4.945117 6.147868 6.083874 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468394 7.230289 4.530651 5.379830 4.749978 43 H 6.824717 5.582045 6.726640 8.407059 9.393805 44 H 7.344634 8.397323 3.695711 4.728303 7.239855 45 H 8.044812 6.774703 7.494916 9.373507 11.223226 46 H 5.568684 4.953070 4.426524 6.084750 9.539647 47 H 9.784073 8.576069 8.855135 10.816782 13.327646 48 H 7.891447 7.240333 6.482536 8.147981 11.964909 41 42 43 44 45 41 H 0.000000 42 H 6.270207 0.000000 43 H 10.538551 7.691855 0.000000 44 H 5.900404 4.174195 9.359153 0.000000 45 H 11.714881 9.230574 2.256954 10.077117 0.000000 46 H 8.548101 8.031445 4.806123 7.457608 4.302994 47 H 13.267256 11.111905 4.707958 11.229759 2.452759 48 H 10.590150 10.157815 6.355352 8.966638 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690224 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1371481631 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 3.41D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 2252 2059. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003400 -0.000002425 2 9 0.000000466 -0.000002914 -0.000000826 3 9 -0.000000094 0.000000852 -0.000000231 4 8 -0.000000261 0.000001602 0.000000655 5 7 -0.000000278 -0.000001371 0.000003441 6 7 0.000000152 -0.000000136 -0.000001530 7 7 -0.000000329 0.000000253 0.000004086 8 7 -0.000000379 -0.000001700 0.000005882 9 7 -0.000000379 0.000003537 -0.000000001 10 6 -0.000000018 -0.000000072 0.000000066 11 6 0.000000279 -0.000000515 -0.000001851 12 6 0.000000059 -0.000001663 0.000001433 13 6 -0.000000047 0.000000172 0.000000057 14 6 0.000000203 0.000001116 -0.000003190 15 6 0.000000323 -0.000001086 -0.000001863 16 6 0.000000221 -0.000001227 -0.000000498 17 6 -0.000000249 0.000001872 0.000000401 18 6 0.000000355 -0.000001084 -0.000001641 19 6 0.000000206 -0.000001067 -0.000000535 20 6 -0.000000293 0.000002121 0.000000285 21 6 -0.000000242 -0.000002174 0.000004223 22 6 0.000000590 -0.000002829 -0.000002136 23 6 -0.000000062 0.000000622 -0.000000106 24 6 0.000000149 -0.000000098 -0.000001313 25 6 -0.000000834 0.000000161 0.000005867 26 6 0.000000298 -0.000000966 -0.000001520 27 6 -0.000000112 0.000001741 -0.000000773 28 6 0.000000148 -0.000000000 -0.000001293 29 6 -0.000000190 0.000002665 -0.000000356 30 6 -0.000000078 0.000001807 -0.000000644 31 6 -0.000000522 0.000002686 -0.000000169 32 1 0.000000468 -0.000001646 -0.000002352 33 1 0.000000047 -0.000001673 0.000001578 34 1 0.000000239 -0.000002927 0.000001016 35 1 0.000000020 0.000002283 -0.000002749 36 1 0.000000171 0.000001546 -0.000003265 37 1 0.000000412 0.000000739 -0.000004571 38 1 -0.000000427 0.000001663 0.000001977 39 1 -0.000000449 0.000003008 0.000000706 40 1 0.000000376 -0.000002217 -0.000000887 41 1 -0.000000492 0.000003433 0.000000583 42 1 0.000000042 -0.000003673 0.000003860 43 1 0.000000756 -0.000003871 -0.000002342 44 1 -0.000000865 0.000001067 0.000006785 45 1 0.000000478 -0.000002378 -0.000001918 46 1 -0.000000249 0.000002401 -0.000000610 47 1 0.000000213 -0.000000727 -0.000001330 48 1 -0.000000518 0.000004067 0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006785 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000033 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= -5.05D-11 DEPred=-6.59D-12 R= 7.66D+00 Trust test= 7.66D+00 RLast= 5.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00034 0.00236 0.00275 0.00305 0.00531 Eigenvalues --- 0.00713 0.00964 0.01415 0.01438 0.01476 Eigenvalues --- 0.01742 0.01766 0.01953 0.02005 0.02026 Eigenvalues --- 0.02081 0.02089 0.02107 0.02124 0.02131 Eigenvalues --- 0.02144 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02199 0.02227 0.02236 0.02261 0.02404 Eigenvalues --- 0.02445 0.02662 0.02919 0.03784 0.04599 Eigenvalues --- 0.04828 0.04958 0.05323 0.05505 0.05613 Eigenvalues --- 0.05634 0.05850 0.05928 0.06564 0.07214 Eigenvalues --- 0.07918 0.08307 0.08411 0.09414 0.12662 Eigenvalues --- 0.14286 0.14960 0.15752 0.15976 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16013 0.16035 Eigenvalues --- 0.16051 0.16072 0.16154 0.16335 0.17266 Eigenvalues --- 0.17840 0.18866 0.19561 0.20229 0.21983 Eigenvalues --- 0.22437 0.22761 0.23047 0.23984 0.23997 Eigenvalues --- 0.24157 0.24409 0.24871 0.24993 0.25039 Eigenvalues --- 0.25128 0.25602 0.25802 0.26119 0.26413 Eigenvalues --- 0.27243 0.28367 0.28666 0.28976 0.30750 Eigenvalues --- 0.30957 0.31791 0.32901 0.34365 0.34439 Eigenvalues --- 0.34551 0.34667 0.34720 0.34857 0.35156 Eigenvalues --- 0.35335 0.35436 0.35472 0.35537 0.35620 Eigenvalues --- 0.35657 0.35675 0.35717 0.35956 0.36133 Eigenvalues --- 0.36201 0.40703 0.41174 0.41370 0.41754 Eigenvalues --- 0.42125 0.42572 0.44053 0.44503 0.45280 Eigenvalues --- 0.45697 0.46214 0.46352 0.46839 0.47126 Eigenvalues --- 0.47186 0.48281 0.49016 0.49620 0.50974 Eigenvalues --- 0.51215 0.53131 0.53736 0.55076 0.59393 Eigenvalues --- 0.62466 0.63695 1.25526 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.90839777D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.36624817D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00009976 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 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91494 R19 2.90999 0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 0.00000 0.00000 -0.00000 -0.00000 1.89738 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A29 2.02766 0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 -0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A41 2.16133 0.00000 0.00000 0.00000 0.00000 2.16133 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 0.00000 0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A47 2.20724 -0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 0.00000 0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 -0.00000 0.00000 0.00000 0.00000 2.06720 A52 2.12069 0.00000 0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A55 2.14359 -0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 -0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A59 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25222 A60 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A61 2.08414 -0.00000 0.00000 -0.00000 -0.00000 2.08414 A62 2.13039 -0.00000 0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 -0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08916 0.00000 0.00000 0.00000 0.00000 2.08917 A65 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10106 -0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 0.00000 0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A73 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A74 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A75 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A77 2.09285 0.00000 0.00000 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0.00000 0.00001 0.00001 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000664 0.000006 NO RMS Displacement 0.000100 0.000004 NO Predicted change in Energy=-2.020839D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778931 2.571627 2 9 0 -3.577954 -1.141568 1.742117 3 9 0 -7.049212 -1.128230 -1.422064 4 8 0 -0.882560 0.275625 -1.278976 5 7 0 -2.123250 2.064597 0.713537 6 7 0 1.551775 -1.020303 0.239895 7 7 0 -1.800126 2.771387 -0.406019 8 7 0 -3.448445 3.818590 0.736283 9 7 0 8.669062 0.995157 -1.657430 10 6 0 -1.573944 -0.217062 -0.145671 11 6 0 -0.893064 -1.575041 0.259499 12 6 0 -1.444170 0.809578 1.015645 13 6 0 -3.058587 -0.466734 -0.481637 14 6 0 -0.817736 -2.545956 -0.933369 15 6 0 0.480084 -1.401014 0.869792 16 6 0 -3.987631 -0.912031 0.464201 17 6 0 -3.547638 -0.258078 -1.777352 18 6 0 2.666316 -0.991891 1.061869 19 6 0 -5.326995 -1.141948 0.182956 20 6 0 -4.884453 -0.474638 -2.111962 21 6 0 -3.106143 2.705527 1.374951 22 6 0 2.426610 -1.372677 2.361089 23 6 0 -5.751799 -0.913173 -1.120149 24 6 0 3.961486 -0.571614 0.496722 25 6 0 -2.626112 3.808188 -0.345738 26 6 0 5.140278 -0.573621 1.265555 27 6 0 4.034208 -0.154846 -0.844896 28 6 0 6.350445 -0.172348 0.718046 29 6 0 5.239617 0.248400 -1.403930 30 6 0 6.409284 0.242961 -0.624721 31 6 0 7.655345 0.657601 -1.194255 32 1 0 -1.532351 -2.017113 1.027965 33 1 0 -0.385867 1.023955 1.177006 34 1 0 -1.875816 0.421006 1.936883 35 1 0 -0.169069 -2.144275 -1.712816 36 1 0 -1.810870 -2.717436 -1.355379 37 1 0 -0.414362 -3.507594 -0.605183 38 1 0 -1.073549 1.232865 -1.346086 39 1 0 -2.850969 0.076282 -2.536218 40 1 0 -6.007227 -1.485347 0.952534 41 1 0 -5.250223 -0.309595 -3.118758 42 1 0 -3.528059 2.336109 2.298774 43 1 0 3.116159 -1.435511 3.189718 44 1 0 -2.627443 4.577389 -1.105556 45 1 0 5.118907 -0.893634 2.301375 46 1 0 3.130250 -0.150905 -1.441533 47 1 0 7.251133 -0.179430 1.321813 48 1 0 5.281631 0.568140 -2.439375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466804 0.000000 3 F 8.799380 4.697005 0.000000 4 O 4.664930 4.289590 6.326048 0.000000 5 N 5.154129 3.667920 6.246603 2.951244 0.000000 6 N 2.575284 5.346541 8.760750 3.148394 4.821489 7 N 6.012464 4.804828 6.617572 2.798715 1.362852 8 N 7.242286 5.062770 6.488067 4.816392 2.198443 9 N 9.384059 12.888441 15.862796 9.586159 11.101314 10 C 3.910506 2.904223 5.695435 1.416027 2.499189 11 C 2.852271 3.097530 6.397301 2.406653 3.868653 12 C 3.741690 2.981236 6.412022 2.421941 1.458592 13 C 5.065693 2.381223 4.152960 2.433503 2.951429 14 C 3.921377 4.092595 6.409374 2.843408 5.066939 15 C 1.766360 4.158838 7.875108 3.047150 4.337306 16 C 5.270362 1.361466 3.602502 3.753752 3.521136 17 C 6.310487 3.628793 3.625523 2.763305 3.691644 18 C 2.552493 6.282997 10.028959 4.436291 5.692398 19 C 6.574144 2.343102 2.354211 4.888738 4.563709 20 C 7.453140 4.123792 2.364176 4.155948 4.696318 21 C 6.043614 3.893271 6.169990 4.229902 1.346974 22 C 1.723819 6.040806 10.206038 5.188216 5.935529 23 C 7.539401 3.601434 1.349327 5.014773 5.039434 24 C 3.997843 7.662834 11.190489 5.228356 6.634805 25 C 7.157097 5.455752 6.714947 4.048445 2.101200 26 C 4.722807 8.749700 12.494582 6.593212 7.747500 27 C 5.000043 8.100078 11.141042 4.954628 6.728219 28 C 6.100674 10.028022 13.603110 7.516991 8.763986 29 C 6.319861 9.464628 12.365709 6.123513 7.873630 30 C 6.794617 10.356822 13.551643 7.321209 8.826858 31 C 8.221954 11.749311 14.814355 8.546866 10.061820 32 H 2.777721 2.336896 6.101518 3.316753 4.136228 33 H 3.335382 3.898495 7.469086 2.615062 2.077556 34 H 3.494934 2.318802 6.359771 3.368894 2.063781 35 H 4.400195 4.956054 6.960837 2.559922 5.236470 36 H 4.789087 3.898772 5.474510 3.134647 5.219755 37 H 3.803999 4.595237 7.095766 3.871169 5.975670 38 H 5.272408 4.631088 6.425660 0.978411 2.456766 39 H 6.527207 4.507307 4.507487 2.344147 3.878645 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409391 5.207376 2.604860 4.775328 5.486460 42 H 5.952744 3.522300 6.184239 4.903525 2.135459 43 H 2.455539 6.855152 11.166814 6.235942 6.770054 44 H 8.088919 6.459039 7.225394 4.645413 3.142838 45 H 4.451576 8.718350 12.727221 7.085456 7.982555 46 H 4.934783 7.491131 10.226289 4.038688 6.095247 47 H 6.796704 10.879867 14.592086 8.551500 9.658401 48 H 7.142982 9.944860 12.488487 6.279279 8.186117 6 7 8 9 10 6 N 0.000000 7 N 5.101898 0.000000 8 N 6.975922 2.262398 0.000000 9 N 7.636602 10.692283 12.670265 0.000000 10 C 3.250227 3.008283 4.536307 10.424685 0.000000 11 C 2.507061 4.489667 5.987366 10.085374 1.572217 12 C 3.595266 2.448781 3.626198 10.462180 1.555470 13 C 4.699200 3.474891 4.472060 11.876757 1.542522 14 C 3.052662 5.432985 7.086312 10.151999 2.572171 15 C 1.300090 4.923005 6.534174 8.898755 2.579135 16 C 5.545002 4.371501 4.769017 12.974226 2.584726 17 C 5.536631 3.756595 4.790347 12.281397 2.561159 18 C 1.385154 6.022131 7.786979 6.883015 4.476418 19 C 6.880081 5.300932 5.333110 14.277389 3.879279 20 C 6.874155 4.791658 5.348497 13.640552 3.859030 21 C 6.071768 2.209496 1.328148 12.279094 3.633381 22 C 2.321416 6.534176 8.006592 7.792518 4.860424 23 C 7.429898 5.449925 5.580444 14.556498 4.346108 24 C 2.464547 6.722111 8.616169 5.408919 5.583848 25 C 6.411867 1.326968 1.359084 11.713865 4.165300 26 C 3.758838 7.883682 9.661150 4.843265 6.870187 27 C 2.843987 6.541782 8.618493 4.844026 5.651916 28 C 4.896416 8.738473 10.580462 3.518798 7.971446 29 C 4.232250 7.544486 9.633753 3.518949 6.944384 30 C 5.093014 8.592740 10.574132 2.595936 8.010807 31 C 6.490433 9.720872 11.705255 1.164516 9.329755 32 H 3.335643 5.005771 6.149140 10.970594 2.149264 33 H 2.968438 2.749476 4.169365 9.488234 2.168208 34 H 4.087239 3.319520 3.931689 11.155411 2.198929 35 H 2.835083 5.341516 7.232437 9.379321 2.853728 36 H 4.090542 5.570330 7.055235 11.122210 2.787723 37 H 3.281229 6.433164 8.042273 10.192673 3.519003 38 H 3.805841 1.943885 4.081956 9.750482 1.947737 39 H 5.319159 3.592438 5.007106 11.589983 2.726089 40 H 7.606749 6.137194 5.892867 15.111528 4.740106 41 H 7.619241 5.362329 5.928714 14.056470 4.728937 42 H 6.427224 3.239001 2.155334 12.892613 4.038881 43 H 3.364692 7.402512 8.758936 7.761296 5.882729 44 H 7.114089 2.106051 2.154574 11.863725 5.001800 45 H 4.121914 8.284647 9.902226 5.642984 7.158214 46 H 2.464677 5.824147 7.986175 5.660257 4.879864 47 H 5.861766 9.675640 11.437132 3.502294 8.946335 48 H 4.859369 7.690262 9.841975 3.502637 7.271625 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545028 0.000000 14 C 1.539897 3.930736 3.090087 0.000000 15 C 1.512705 2.934407 3.901465 2.499324 0.000000 16 C 3.171408 3.120452 1.398578 3.830293 4.512658 17 C 3.595819 3.655859 1.400567 3.660472 4.953405 18 C 3.695003 4.488154 5.952539 4.305196 2.232462 19 C 4.455690 4.424721 2.458307 4.852920 5.853292 20 C 4.771362 4.823555 2.447817 4.713558 6.207035 21 C 4.946233 2.546739 3.675924 6.176020 5.475390 22 C 3.934192 4.642779 6.244134 4.770306 2.452292 23 C 5.093997 5.107363 2.803640 5.200562 6.560047 24 C 4.962841 5.603400 7.088696 5.365086 3.598229 25 C 5.687611 3.498859 4.298891 6.632547 6.185609 26 C 6.198081 6.732804 8.383644 6.650061 4.749592 27 C 5.245440 5.865522 7.108936 5.409861 4.138223 28 C 7.392309 7.861855 9.489773 7.729425 5.999482 29 C 6.610726 7.130376 8.379870 6.687404 5.526621 30 C 7.577021 8.042921 9.495510 7.752621 6.331796 31 C 8.953959 9.365251 10.796309 9.062226 7.744841 32 H 1.093004 2.828093 2.648012 2.153411 2.110566 33 H 2.802472 1.091787 3.480903 4.169468 2.593208 34 H 2.786328 1.089031 2.834831 4.261543 3.163654 35 H 2.176745 4.218486 3.560794 1.090713 2.764725 36 H 2.180657 4.265683 2.717698 1.092617 3.454392 37 H 2.170620 4.724993 4.031627 1.093235 2.722731 38 H 3.239570 2.427819 2.752506 3.809891 3.776402 39 H 3.791608 3.890057 2.135246 3.685009 4.987908 40 H 5.161687 5.108049 3.433496 5.622485 6.488387 41 H 5.656749 5.729911 3.432546 5.424406 7.066552 42 H 5.137990 2.884322 3.975804 6.451912 5.663328 43 H 4.967849 5.528437 7.248784 5.805899 3.511714 44 H 6.536347 4.482859 5.100817 7.351649 7.021398 45 H 6.385716 6.901305 8.648630 6.959703 4.881141 46 H 4.594423 5.280678 6.270793 4.645546 3.732074 47 H 8.330917 8.756721 10.470210 8.705914 6.895194 48 H 7.071351 7.565174 8.629191 7.011985 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376091 0.000000 18 C 6.681212 6.871163 0.000000 19 C 1.387753 2.791084 8.042887 0.000000 20 C 2.762647 1.394968 8.207001 2.430596 0.000000 21 C 3.833173 4.349125 6.862231 4.599576 5.043253 22 C 6.704690 7.352596 1.374930 8.057040 8.617790 23 C 2.371172 2.391525 8.696670 1.389561 1.388632 24 C 7.956469 7.852176 1.474276 9.311263 9.223084 25 C 4.978976 4.408316 7.282302 5.663756 5.153858 26 C 9.169264 9.210795 2.517325 10.538445 10.578878 27 C 8.163146 7.639667 2.491490 9.469053 9.013891 28 C 10.367612 10.208154 3.789811 11.729836 11.589791 29 C 9.485705 8.809756 3.773640 10.775183 10.174521 30 C 10.517394 10.035930 4.287103 11.845276 11.413821 31 C 11.864784 11.255456 5.718507 13.178628 12.624210 32 H 2.750897 3.876260 4.322156 3.984881 4.845097 33 H 4.150763 4.513163 3.659606 5.485802 5.770647 34 H 2.899231 4.129369 4.836621 4.174892 5.123204 35 H 4.565001 3.869965 4.131135 5.585947 5.018152 36 H 3.362833 3.040208 5.372689 4.148707 3.879365 37 H 4.544092 4.663770 4.312587 5.509210 5.608111 38 H 4.045936 2.920620 4.973367 5.105832 4.245600 39 H 3.357272 1.083061 6.672905 3.874106 2.149084 40 H 2.155442 3.874022 8.688257 1.083000 3.416620 41 H 3.846384 2.168138 8.978573 3.405881 1.083820 42 H 3.758627 4.831666 7.139735 4.450814 5.403212 43 H 7.626684 8.394303 2.219662 8.967366 9.645770 44 H 5.869240 4.967878 7.983639 6.454352 5.624049 45 H 9.290025 9.599424 2.749769 10.661436 10.941677 46 H 7.407790 6.687185 2.681326 8.668686 8.049207 47 H 11.295221 11.234966 4.663497 12.666205 12.615483 48 H 9.825522 8.892519 4.640288 11.060921 10.224668 21 22 23 24 25 21 C 0.000000 22 C 6.943744 0.000000 23 C 5.130303 8.900367 0.000000 24 C 7.839792 2.544290 9.852860 0.000000 25 C 2.099300 7.726466 5.714970 7.955430 0.000000 26 C 8.875148 3.033592 11.155457 1.407359 9.061641 27 C 8.005877 3.787588 9.819204 1.406742 7.766251 28 C 9.906602 4.420052 12.263446 2.432185 9.876988 29 C 9.132982 4.971546 11.056265 2.432801 8.698365 30 C 10.030268 5.233263 12.225957 2.812984 9.717358 31 C 11.251865 6.640946 13.499050 4.244404 10.786776 32 H 4.990045 4.226806 4.861771 5.705605 6.084201 33 H 3.204180 3.880196 6.150010 4.680610 3.884508 34 H 2.654903 4.680611 5.113582 6.093723 4.152868 35 H 6.456105 4.891791 5.747498 4.941337 6.583143 36 H 6.208137 5.794545 4.340694 6.430780 6.653403 37 H 7.054749 4.629013 5.956882 5.383514 7.647210 38 H 3.701921 5.725654 5.151947 5.657178 3.169138 39 H 4.719671 7.344109 3.376254 7.485188 4.333116 40 H 5.114504 8.551394 2.165326 10.020874 6.413966 41 H 5.820778 9.491715 2.147167 9.899290 5.615313 42 H 1.080709 7.015487 5.214584 8.233805 3.158159 43 H 7.691465 1.079838 9.873625 2.951800 8.542219 44 H 3.144191 8.541918 6.317285 8.514313 1.081201 45 H 9.025723 2.735235 11.396467 2.167969 9.439261 46 H 7.415146 4.055585 8.920490 2.150531 7.071837 47 H 10.751697 5.077397 13.250577 3.414141 10.781549 48 H 9.458979 5.912899 11.210318 3.415039 8.798502 26 27 28 29 30 26 C 0.000000 27 C 2.419249 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831112 6.161349 8.101709 7.543620 8.420740 33 H 5.753118 5.001472 6.857090 6.237691 7.073206 34 H 7.117973 6.557308 8.337206 7.862583 8.673892 35 H 6.287036 4.730608 7.231988 5.922346 7.082201 36 H 7.731992 6.402530 8.796796 7.649046 8.767482 37 H 6.554532 5.575676 7.657508 6.834689 7.786475 38 H 6.978231 5.316588 7.832685 6.389724 7.582418 39 H 8.873324 7.093634 9.763097 8.171247 9.456949 40 H 11.189107 10.287439 12.429442 11.621114 12.635052 41 H 11.280711 9.560076 12.219469 10.643718 11.936065 42 H 9.201855 8.560105 10.313870 9.743751 10.567823 43 H 2.922724 4.331400 4.262083 5.333501 5.311486 44 H 9.617305 8.175548 10.319302 8.984420 10.033987 45 H 1.084337 3.409017 2.131635 3.879188 3.393959 46 H 3.398121 1.083112 3.877357 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414673 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391554 3.253419 0.000000 34 H 10.035091 2.624600 1.777895 0.000000 35 H 8.327117 3.063754 4.293688 4.776396 0.000000 36 H 10.051172 2.499671 4.737258 4.548959 1.775326 37 H 9.100332 2.477620 4.869491 4.902228 1.773601 38 H 8.749147 4.050800 2.623461 3.475722 3.515345 39 H 10.607612 4.338716 4.556627 4.591121 3.577911 40 H 13.995243 4.506993 6.160088 4.655285 6.451540 41 H 13.084070 5.825248 6.625248 6.122084 5.582190 42 H 11.835843 4.954629 3.585176 2.555091 6.888360 43 H 6.648650 5.159465 4.729077 5.471387 5.943897 44 H 11.004923 7.017022 4.781386 5.205468 7.182836 45 H 4.589038 6.864620 5.936656 7.126520 6.755777 46 H 4.603403 5.596517 4.538735 6.066422 3.864276 47 H 2.682276 8.978475 7.732585 9.167336 8.254029 48 H 2.681948 8.070708 6.738436 8.390611 6.131494 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018533 4.843079 0.000000 39 H 3.206407 4.744482 2.431732 0.000000 40 H 4.945090 6.147853 6.083874 4.957019 0.000000 41 H 4.553719 6.319083 4.792302 2.498935 4.304749 42 H 6.468376 7.230279 4.530649 5.379816 4.749965 43 H 6.824723 5.582058 6.726619 8.407049 9.393810 44 H 7.344636 8.397324 3.695711 4.728290 7.239851 45 H 8.044868 6.774801 7.494830 9.373471 11.223206 46 H 5.568588 4.952890 4.426720 6.084811 9.539695 47 H 9.784106 8.576119 8.855088 10.816758 13.327637 48 H 7.891364 7.240180 6.482704 8.148036 11.964956 41 42 43 44 45 41 H 0.000000 42 H 6.270188 0.000000 43 H 10.538544 7.691849 0.000000 44 H 5.900387 4.174195 9.359130 0.000000 45 H 11.714854 9.230453 2.256941 10.076964 0.000000 46 H 8.548134 8.031700 4.806131 7.457926 4.302994 47 H 13.267235 11.111857 4.707953 11.229680 2.452757 48 H 10.590181 10.158072 6.355358 8.966973 4.963665 46 47 48 46 H 0.000000 47 H 4.961710 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690235 0.0620584 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1361809090 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000004 -0.000001 Rot= 1.000000 -0.000001 -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 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2471 746. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2285 79. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 5 cycles NFock= 5 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 0.000000638 -0.000003651 -0.000002544 2 9 0.000000334 -0.000002911 -0.000000857 3 9 -0.000000151 0.000000833 -0.000000224 4 8 -0.000000268 0.000001457 0.000000439 5 7 -0.000000488 -0.000001389 0.000003461 6 7 0.000000146 -0.000000326 -0.000001385 7 7 -0.000000181 0.000000351 0.000003864 8 7 -0.000000279 -0.000001572 0.000005898 9 7 -0.000000562 0.000003493 0.000000093 10 6 0.000000182 -0.000000137 0.000000381 11 6 0.000000029 -0.000000223 -0.000001831 12 6 0.000000138 -0.000001515 0.000001447 13 6 -0.000000228 0.000000207 -0.000000397 14 6 0.000000298 0.000000911 -0.000003415 15 6 0.000000570 -0.000000858 -0.000001793 16 6 0.000000109 -0.000001340 -0.000000198 17 6 -0.000000285 0.000001850 0.000000391 18 6 0.000000156 -0.000001129 -0.000001704 19 6 0.000000298 -0.000001058 -0.000000384 20 6 -0.000000371 0.000002077 0.000000362 21 6 -0.000000099 -0.000002369 0.000004337 22 6 0.000000581 -0.000002738 -0.000001985 23 6 0.000000083 0.000000742 -0.000000346 24 6 0.000000301 -0.000000123 -0.000001282 25 6 -0.000000937 0.000000028 0.000005952 26 6 0.000000399 -0.000000954 -0.000001504 27 6 -0.000000199 0.000001824 -0.000001068 28 6 -0.000000059 -0.000000216 -0.000000845 29 6 -0.000000399 0.000002639 -0.000000320 30 6 -0.000000178 0.000001841 -0.000000760 31 6 -0.000000069 0.000002832 -0.000000413 32 1 0.000000543 -0.000001656 -0.000002367 33 1 -0.000000018 -0.000001615 0.000001634 34 1 0.000000226 -0.000002957 0.000000952 35 1 0.000000018 0.000002333 -0.000002705 36 1 0.000000200 0.000001565 -0.000003213 37 1 0.000000372 0.000000788 -0.000004549 38 1 -0.000000376 0.000001697 0.000002022 39 1 -0.000000370 0.000002978 0.000000801 40 1 0.000000353 -0.000002223 -0.000000871 41 1 -0.000000544 0.000003424 0.000000577 42 1 -0.000000013 -0.000003614 0.000003866 43 1 0.000000831 -0.000003819 -0.000002396 44 1 -0.000000852 0.000001075 0.000006737 45 1 0.000000499 -0.000002379 -0.000001942 46 1 -0.000000163 0.000002422 -0.000000546 47 1 0.000000299 -0.000000719 -0.000001306 48 1 -0.000000518 0.000004126 -0.000000062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006737 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000071 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= 3.55D-11 DEPred=-2.02D-11 R=-1.76D+00 Trust test=-1.76D+00 RLast= 2.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00036 0.00239 0.00299 0.00309 0.00527 Eigenvalues --- 0.00712 0.00963 0.01419 0.01439 0.01474 Eigenvalues --- 0.01730 0.01761 0.01949 0.02005 0.02026 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02131 Eigenvalues --- 0.02144 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02262 0.02408 Eigenvalues --- 0.02445 0.02664 0.02907 0.03780 0.04537 Eigenvalues --- 0.04806 0.04916 0.05312 0.05505 0.05602 Eigenvalues --- 0.05625 0.05845 0.05956 0.06557 0.07207 Eigenvalues --- 0.07923 0.08278 0.08407 0.09409 0.12685 Eigenvalues --- 0.14205 0.14988 0.15724 0.15977 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16014 0.16036 Eigenvalues --- 0.16048 0.16066 0.16158 0.16323 0.17258 Eigenvalues --- 0.17834 0.18771 0.19521 0.20265 0.21973 Eigenvalues --- 0.22441 0.22742 0.23055 0.23993 0.24012 Eigenvalues --- 0.24181 0.24413 0.24872 0.24993 0.25020 Eigenvalues --- 0.25111 0.25593 0.25786 0.26124 0.26388 Eigenvalues --- 0.27164 0.28376 0.28628 0.28944 0.30718 Eigenvalues --- 0.31026 0.31788 0.33211 0.34365 0.34441 Eigenvalues --- 0.34550 0.34671 0.34718 0.34860 0.35157 Eigenvalues --- 0.35326 0.35436 0.35471 0.35537 0.35621 Eigenvalues --- 0.35661 0.35676 0.35728 0.35952 0.36145 Eigenvalues --- 0.36287 0.40768 0.41254 0.41390 0.41663 Eigenvalues --- 0.42128 0.42573 0.44064 0.44359 0.45296 Eigenvalues --- 0.45729 0.46218 0.46368 0.46860 0.47123 Eigenvalues --- 0.47197 0.48293 0.49010 0.49734 0.50923 Eigenvalues --- 0.51194 0.53105 0.53740 0.55057 0.59646 Eigenvalues --- 0.62464 0.63783 1.25538 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.74147351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.33578 0.66422 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00006170 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 -0.00000 2.97106 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91494 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90998 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 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3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 0.00000 -0.00000 0.00000 -0.00000 3.13982 D120 -0.00142 0.00000 -0.00000 0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000413 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-3.250452D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778949 2.571633 2 9 0 -3.577953 -1.141540 1.742132 3 9 0 -7.049219 -1.128231 -1.422041 4 8 0 -0.882561 0.275596 -1.278991 5 7 0 -2.123234 2.064601 0.713504 6 7 0 1.551771 -1.020307 0.239904 7 7 0 -1.800110 2.771374 -0.406063 8 7 0 -3.448415 3.818604 0.736234 9 7 0 8.669042 0.995214 -1.657412 10 6 0 -1.573942 -0.217072 -0.145676 11 6 0 -0.893067 -1.575049 0.259509 12 6 0 -1.444159 0.809582 1.015626 13 6 0 -3.058588 -0.466742 -0.481634 14 6 0 -0.817741 -2.545977 -0.933348 15 6 0 0.480081 -1.401021 0.869802 16 6 0 -3.987631 -0.912020 0.464214 17 6 0 -3.547641 -0.258103 -1.777351 18 6 0 2.666314 -0.991900 1.061875 19 6 0 -5.326998 -1.141934 0.182975 20 6 0 -4.884458 -0.474661 -2.111955 21 6 0 -3.106119 2.705547 1.374915 22 6 0 2.426611 -1.372691 2.361095 23 6 0 -5.751804 -0.913177 -1.120132 24 6 0 3.961481 -0.571614 0.496729 25 6 0 -2.626088 3.808182 -0.345791 26 6 0 5.140294 -0.573723 1.265530 27 6 0 4.034178 -0.154732 -0.844855 28 6 0 6.350457 -0.172435 0.718024 29 6 0 5.239583 0.248529 -1.403886 30 6 0 6.409270 0.242990 -0.624709 31 6 0 7.655328 0.657645 -1.194239 32 1 0 -1.532356 -2.017111 1.027980 33 1 0 -0.385855 1.023956 1.176982 34 1 0 -1.875806 0.421024 1.936870 35 1 0 -0.169070 -2.144306 -1.712797 36 1 0 -1.810875 -2.717457 -1.355359 37 1 0 -0.414373 -3.507613 -0.605151 38 1 0 -1.073542 1.232837 -1.346112 39 1 0 -2.850971 0.076241 -2.536223 40 1 0 -6.007230 -1.485318 0.952560 41 1 0 -5.250231 -0.309631 -3.118752 42 1 0 -3.528033 2.336144 2.298745 43 1 0 3.116161 -1.435521 3.189723 44 1 0 -2.627417 4.577373 -1.105619 45 1 0 5.118942 -0.893835 2.301320 46 1 0 3.130204 -0.150714 -1.441467 47 1 0 7.251162 -0.179598 1.321765 48 1 0 5.281579 0.568358 -2.439304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664943 4.289592 6.326047 0.000000 5 N 5.154151 3.667919 6.246604 2.951244 0.000000 6 N 2.575284 5.346536 8.760750 3.148392 4.821474 7 N 6.012487 4.804827 6.617574 2.798715 1.362852 8 N 7.242308 5.062770 6.488075 4.816393 2.198442 9 N 9.384058 12.888425 15.862791 9.586144 11.101263 10 C 3.910517 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741711 2.981236 6.412023 2.421941 1.458592 13 C 5.065700 2.381223 4.152959 2.433504 2.951431 14 C 3.921367 4.092604 6.409380 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047154 4.337305 16 C 5.270367 1.361466 3.602502 3.753753 3.521136 17 C 6.310492 3.628793 3.625523 2.763305 3.691646 18 C 2.552493 6.282994 10.028958 4.436294 5.692392 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453143 4.123792 2.364176 4.155947 4.696321 21 C 6.043635 3.893270 6.169996 4.229904 1.346974 22 C 1.723820 6.040806 10.206039 5.188226 5.935539 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997842 7.662827 11.190488 5.228354 6.634785 25 C 7.157120 5.455751 6.714952 4.048446 2.101200 26 C 4.722808 8.749708 12.494589 6.593232 7.747536 27 C 5.000042 8.100051 11.141029 4.954591 6.728123 28 C 6.100674 10.028025 13.603115 7.517003 8.764005 29 C 6.319860 9.464601 12.365697 6.123477 7.873533 30 C 6.794617 10.356809 13.551640 7.321198 8.826817 31 C 8.221954 11.749296 14.814350 8.546853 10.061773 32 H 2.777720 2.336901 6.101515 3.316753 4.136231 33 H 3.335407 3.898495 7.469087 2.615064 2.077556 34 H 3.494953 2.318800 6.359770 3.368894 2.063781 35 H 4.400184 4.956063 6.960848 2.559919 5.236468 36 H 4.789080 3.898785 5.474517 3.134640 5.219755 37 H 3.803982 4.595245 7.095770 3.871167 5.975670 38 H 5.272424 4.631089 6.425661 0.978411 2.456766 39 H 6.527212 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952765 3.522301 6.184246 4.903527 2.135459 43 H 2.455541 6.855153 11.166815 6.235952 6.770065 44 H 8.088942 6.459038 7.225398 4.645414 3.142838 45 H 4.451577 8.718373 12.727235 7.085494 7.982644 46 H 4.934781 7.491089 10.226269 4.038616 6.095090 47 H 6.796705 10.879879 14.592096 8.551524 9.658452 48 H 7.142981 9.944821 12.488468 6.279224 8.185975 6 7 8 9 10 6 N 0.000000 7 N 5.101884 0.000000 8 N 6.975906 2.262398 0.000000 9 N 7.636602 10.692229 12.670195 0.000000 10 C 3.250221 3.008283 4.536309 10.424668 0.000000 11 C 2.507061 4.489666 5.987367 10.085374 1.572217 12 C 3.595252 2.448781 3.626198 10.462142 1.555470 13 C 4.699197 3.474892 4.472064 11.876745 1.542523 14 C 3.052667 5.432983 7.086314 10.152012 2.572171 15 C 1.300090 4.923006 6.534172 8.898755 2.579136 16 C 5.544999 4.371502 4.769020 12.974213 2.584727 17 C 5.536630 3.756598 4.790355 12.281389 2.561159 18 C 1.385154 6.022127 7.786970 6.883015 4.476416 19 C 6.880079 5.300933 5.333114 14.277379 3.879280 20 C 6.874155 4.791661 5.348507 13.640546 3.859031 21 C 6.071752 2.209496 1.328148 12.279033 3.633382 22 C 2.321416 6.534188 8.006601 7.792517 4.860430 23 C 7.429897 5.449926 5.580452 14.556490 4.346108 24 C 2.464546 6.722093 8.616144 5.408919 5.583842 25 C 6.411853 1.326968 1.359084 11.713800 4.165301 26 C 3.758835 7.883724 9.661191 4.843265 6.870201 27 C 2.843988 6.541678 8.618379 4.844026 5.651880 28 C 4.896415 8.738497 10.580483 3.518798 7.971453 29 C 4.232251 7.544380 9.633632 3.518949 6.944350 30 C 5.093013 8.592698 10.574079 2.595936 8.010793 31 C 6.490432 9.720822 11.705192 1.164516 9.329740 32 H 3.335644 5.005773 6.149144 10.970595 2.149264 33 H 2.968420 2.749476 4.169364 9.488191 2.168208 34 H 4.087225 3.319520 3.931689 11.155374 2.198929 35 H 2.835085 5.341513 7.232438 9.379332 2.853728 36 H 4.090546 5.570327 7.055239 11.122221 2.787722 37 H 3.281239 6.433163 8.042275 10.192700 3.519002 38 H 3.805834 1.943885 4.081958 9.750452 1.947738 39 H 5.319157 3.592441 5.007115 11.589975 2.726087 40 H 7.606747 6.137193 5.892870 15.111517 4.740107 41 H 7.619242 5.362333 5.928725 14.056468 4.728937 42 H 6.427207 3.239001 2.155334 12.892552 4.038884 43 H 3.364692 7.402524 8.758944 7.761293 5.882735 44 H 7.114075 2.106050 2.154574 11.863656 5.001801 45 H 4.121910 8.284742 9.902332 5.642984 7.158246 46 H 2.464681 5.823972 7.985994 5.660257 4.879801 47 H 5.861764 9.675698 11.437194 3.502294 8.946353 48 H 4.859371 7.690102 9.841796 3.502637 7.271574 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830300 4.512657 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488147 5.952538 4.305196 2.232462 19 C 4.455691 4.424721 2.458307 4.852928 5.853291 20 C 4.771362 4.823556 2.447817 4.713560 6.207036 21 C 4.946234 2.546739 3.675929 6.176023 5.475387 22 C 3.934193 4.642786 6.244138 4.770301 2.452292 23 C 5.093997 5.107364 2.803640 5.200568 6.560047 24 C 4.962841 5.603383 7.088693 5.365090 3.598228 25 C 5.687612 3.498859 4.298894 6.632548 6.185609 26 C 6.198078 6.732830 8.383656 6.650040 4.749590 27 C 5.245442 5.865447 7.108911 5.409898 4.138223 28 C 7.392307 7.861868 9.489780 7.729411 5.999481 29 C 6.610727 7.130304 8.379845 6.687439 5.526621 30 C 7.577021 8.042890 9.495501 7.752631 6.331795 31 C 8.953958 9.365215 10.796298 9.062238 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593206 34 H 2.786327 1.089031 2.834830 4.261543 3.163650 35 H 2.176745 4.218483 3.560800 1.090713 2.764722 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809888 3.776404 39 H 3.791605 3.890057 2.135245 3.685005 4.987908 40 H 5.161689 5.108049 3.433496 5.622495 6.488386 41 H 5.656749 5.729913 3.432546 5.424408 7.066553 42 H 5.137992 2.884323 3.975809 6.451916 5.663326 43 H 4.967850 5.528445 7.248788 5.805895 3.511715 44 H 6.536348 4.482859 5.100820 7.351648 7.021398 45 H 6.385710 6.901372 8.648655 6.959659 4.881138 46 H 4.594427 5.280556 6.270749 4.645615 3.732075 47 H 8.330914 8.756757 10.470226 8.705887 6.895192 48 H 7.071353 7.565070 8.629154 7.012039 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833175 4.349132 6.862221 4.599580 5.043260 22 C 6.704691 7.352600 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852175 1.474276 9.311259 9.223083 25 C 4.978978 4.408322 7.282296 5.663758 5.153864 26 C 9.169273 9.210806 2.517325 10.538452 10.578887 27 C 8.163123 7.639647 2.491490 9.469034 9.013876 28 C 10.367617 10.208162 3.789811 11.729840 11.589798 29 C 9.485682 8.809736 3.773640 10.775163 10.174506 30 C 10.517384 10.035924 4.287102 11.845267 11.413817 31 C 11.864773 11.255449 5.718507 13.178619 12.624205 32 H 2.750897 3.876256 4.322156 3.984880 4.845093 33 H 4.150763 4.513165 3.659598 5.485802 5.770649 34 H 2.899229 4.129369 4.836612 4.174890 5.123204 35 H 4.565010 3.869970 4.131132 5.585957 5.018159 36 H 3.362844 3.040206 5.372689 4.148719 3.879367 37 H 4.544097 4.663769 4.312589 5.509216 5.608112 38 H 4.045937 2.920622 4.973367 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758631 4.831673 7.139724 4.450819 5.403220 43 H 7.626685 8.394307 2.219661 8.967366 9.645773 44 H 5.869242 4.967884 7.983634 6.454354 5.624055 45 H 9.290047 9.599446 2.749768 10.661453 10.941696 46 H 7.407752 6.687149 2.681326 8.668655 8.049180 47 H 11.295234 11.234982 4.663497 12.666216 12.615496 48 H 9.825487 8.892488 4.640288 11.060893 10.224644 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130309 8.900369 0.000000 24 C 7.839768 2.544290 9.852858 0.000000 25 C 2.099300 7.726477 5.714974 7.955409 0.000000 26 C 8.875184 3.033593 11.155465 1.407359 9.061685 27 C 8.005774 3.787587 9.819188 1.406742 7.766138 28 C 9.906620 4.420053 12.263451 2.432184 9.877013 29 C 9.132875 4.971544 11.056250 2.432801 8.698246 30 C 10.030220 5.233262 12.225952 2.812984 9.717309 31 C 11.251809 6.640946 13.499043 4.244404 10.786718 32 H 4.990049 4.226806 4.861769 5.705606 6.084204 33 H 3.204179 3.880207 6.150010 4.680589 3.884508 34 H 2.654903 4.680616 5.113581 6.093706 4.152867 35 H 6.456105 4.891784 5.747508 4.941338 6.583142 36 H 6.208142 5.794541 4.340701 6.430782 6.653403 37 H 7.054751 4.629006 5.956885 5.383524 7.647210 38 H 3.701922 5.725664 5.151948 5.657169 3.169139 39 H 4.719677 7.344114 3.376254 7.485187 4.333123 40 H 5.114507 8.551393 2.165327 10.020870 6.413967 41 H 5.820787 9.491718 2.147167 9.899292 5.615321 42 H 1.080709 7.015492 5.214591 8.233780 3.158159 43 H 7.691472 1.079838 9.873626 2.951798 8.542231 44 H 3.144191 8.541930 6.317289 8.514292 1.081201 45 H 9.025818 2.735237 11.396483 2.167968 9.439367 46 H 7.414981 4.055583 8.920463 2.150531 7.071652 47 H 10.751751 5.077398 13.250589 3.414141 10.781614 48 H 9.458822 5.912897 11.210294 3.415039 8.798321 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753150 5.001382 6.857105 6.237605 7.073169 34 H 7.117996 6.557240 8.337216 7.862516 8.673861 35 H 6.287011 4.730647 7.231971 5.922383 7.082209 36 H 7.731972 6.402563 8.796782 7.649077 8.767490 37 H 6.554501 5.575740 7.657488 6.834750 7.786496 38 H 6.978258 5.316523 7.832701 6.389660 7.582394 39 H 8.873336 7.093614 9.763106 8.171226 9.456943 40 H 11.189113 10.287421 12.429445 11.621096 12.635043 41 H 11.280721 9.560065 12.219477 10.643707 11.936063 42 H 9.201888 8.560007 10.313884 9.743650 10.567775 43 H 2.922725 4.331396 4.262083 5.333497 5.311483 44 H 9.617353 8.175431 10.319330 8.984295 10.033936 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391514 3.253422 0.000000 34 H 10.035056 2.624602 1.777895 0.000000 35 H 8.327127 3.063754 4.293682 4.776393 0.000000 36 H 10.051182 2.499672 4.737257 4.548961 1.775327 37 H 9.100356 2.477620 4.869490 4.902228 1.773601 38 H 8.749120 4.050800 2.623461 3.475721 3.515341 39 H 10.607605 4.338711 4.556628 4.591120 3.577912 40 H 13.995233 4.506993 6.160088 4.655284 6.451550 41 H 13.084068 5.825243 6.625250 6.122084 5.582198 42 H 11.835788 4.954634 3.585174 2.555092 6.888363 43 H 6.648647 5.159466 4.729087 5.471392 5.943889 44 H 11.004862 7.017024 4.781385 5.205468 7.182834 45 H 4.589039 6.864613 5.936737 7.126582 6.755730 46 H 4.603403 5.596523 4.538589 6.066315 3.864355 47 H 2.682276 8.978471 7.732627 9.167368 8.253998 48 H 2.681948 8.070714 6.738316 8.390516 6.131553 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206398 4.744477 2.431735 0.000000 40 H 4.945104 6.147861 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792305 2.498936 4.304749 42 H 6.468384 7.230283 4.530650 5.379823 4.749969 43 H 6.824720 5.582052 6.726629 8.407054 9.393809 44 H 7.344635 8.397323 3.695712 4.728297 7.239852 45 H 8.044827 6.774731 7.494888 9.373494 11.223222 46 H 5.568648 4.953002 4.426600 6.084772 9.539666 47 H 9.784080 8.576078 8.855125 10.816775 13.327647 48 H 7.891414 7.240272 6.482605 8.148003 11.964929 41 42 43 44 45 41 H 0.000000 42 H 6.270197 0.000000 43 H 10.538548 7.691854 0.000000 44 H 5.900396 4.174195 9.359143 0.000000 45 H 11.714871 9.230544 2.256948 10.077074 0.000000 46 H 8.548112 8.031548 4.806126 7.457734 4.302994 47 H 13.267249 11.111907 4.707955 11.229750 2.452758 48 H 10.590162 10.157925 6.355353 8.966780 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off 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 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365746848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2607. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2607. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 5 cycles NFock= 5 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 0.000000682 -0.000003416 -0.000002385 2 9 0.000000431 -0.000002918 -0.000000847 3 9 -0.000000103 0.000000851 -0.000000225 4 8 -0.000000283 0.000001573 0.000000599 5 7 -0.000000214 -0.000001366 0.000003296 6 7 0.000000153 -0.000000138 -0.000001495 7 7 -0.000000516 0.000000254 0.000004178 8 7 -0.000000469 -0.000001455 0.000005843 9 7 -0.000000426 0.000003536 0.000000019 10 6 0.000000057 -0.000000060 0.000000173 11 6 0.000000208 -0.000000438 -0.000001833 12 6 0.000000036 -0.000001566 0.000001477 13 6 -0.000000068 0.000000173 -0.000000032 14 6 0.000000232 0.000001093 -0.000003234 15 6 0.000000419 -0.000001108 -0.000001915 16 6 0.000000214 -0.000001262 -0.000000376 17 6 -0.000000298 0.000001858 0.000000349 18 6 0.000000305 -0.000001053 -0.000001665 19 6 0.000000194 -0.000001067 -0.000000512 20 6 -0.000000288 0.000002117 0.000000305 21 6 -0.000000113 -0.000002409 0.000004320 22 6 0.000000564 -0.000002885 -0.000002133 23 6 -0.000000027 0.000000660 -0.000000179 24 6 0.000000151 -0.000000097 -0.000001318 25 6 -0.000000647 0.000000066 0.000005771 26 6 0.000000326 -0.000000964 -0.000001494 27 6 -0.000000137 0.000001741 -0.000000806 28 6 0.000000120 -0.000000065 -0.000001098 29 6 -0.000000308 0.000002663 -0.000000419 30 6 -0.000000153 0.000001809 -0.000000642 31 6 -0.000000318 0.000002740 -0.000000263 32 1 0.000000469 -0.000001648 -0.000002362 33 1 0.000000012 -0.000001671 0.000001596 34 1 0.000000256 -0.000002941 0.000000999 35 1 0.000000023 0.000002286 -0.000002753 36 1 0.000000171 0.000001553 -0.000003249 37 1 0.000000408 0.000000749 -0.000004559 38 1 -0.000000405 0.000001646 0.000001989 39 1 -0.000000438 0.000002994 0.000000721 40 1 0.000000368 -0.000002215 -0.000000877 41 1 -0.000000497 0.000003428 0.000000589 42 1 0.000000005 -0.000003672 0.000003908 43 1 0.000000737 -0.000003877 -0.000002353 44 1 -0.000000879 0.000001087 0.000006775 45 1 0.000000527 -0.000002361 -0.000001964 46 1 -0.000000216 0.000002408 -0.000000591 47 1 0.000000241 -0.000000723 -0.000001331 48 1 -0.000000509 0.000004091 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 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= 1.00D-11 DEPred=-3.25D-11 R=-3.08D-01 Trust test=-3.08D-01 RLast= 1.90D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00036 0.00239 0.00299 0.00320 0.00533 Eigenvalues --- 0.00709 0.00962 0.01419 0.01439 0.01475 Eigenvalues --- 0.01738 0.01762 0.01948 0.02005 0.02026 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02131 Eigenvalues --- 0.02144 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02262 0.02408 Eigenvalues --- 0.02445 0.02671 0.02915 0.03779 0.04588 Eigenvalues --- 0.04815 0.04944 0.05322 0.05505 0.05617 Eigenvalues --- 0.05628 0.05858 0.05952 0.06570 0.07219 Eigenvalues --- 0.07920 0.08305 0.08409 0.09413 0.12685 Eigenvalues --- 0.14262 0.15017 0.15750 0.15980 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16014 0.16036 Eigenvalues --- 0.16049 0.16072 0.16160 0.16350 0.17279 Eigenvalues --- 0.17829 0.18834 0.19542 0.20262 0.21981 Eigenvalues --- 0.22443 0.22760 0.23062 0.23999 0.24017 Eigenvalues --- 0.24183 0.24417 0.24878 0.24994 0.25047 Eigenvalues --- 0.25121 0.25606 0.25796 0.26136 0.26413 Eigenvalues --- 0.27279 0.28383 0.28644 0.28956 0.30746 Eigenvalues --- 0.31019 0.31799 0.32999 0.34369 0.34439 Eigenvalues --- 0.34550 0.34665 0.34721 0.34861 0.35158 Eigenvalues --- 0.35341 0.35436 0.35473 0.35537 0.35621 Eigenvalues --- 0.35660 0.35679 0.35735 0.35957 0.36144 Eigenvalues --- 0.36238 0.40745 0.41206 0.41383 0.41745 Eigenvalues --- 0.42155 0.42578 0.44052 0.44423 0.45306 Eigenvalues --- 0.45738 0.46230 0.46369 0.46862 0.47122 Eigenvalues --- 0.47193 0.48298 0.48998 0.49741 0.50971 Eigenvalues --- 0.51202 0.53113 0.53733 0.55064 0.59493 Eigenvalues --- 0.62400 0.63759 1.25558 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-2.76846759D-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: 0.92649 0.07351 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000781 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 -0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 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0.00000 1.92913 A55 2.14359 0.00000 -0.00000 0.00000 0.00000 2.14359 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 0.00000 -0.00000 0.00000 -0.00000 2.10392 A59 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 -0.00000 -0.00000 -0.00000 -0.00000 2.08414 A62 2.13039 0.00000 -0.00000 0.00000 0.00000 2.13039 A63 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08917 -0.00000 0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 -0.00000 -0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 0.00000 -0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 0.00000 -0.00000 0.00000 0.00000 2.15712 A69 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 -0.00000 -0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A73 2.07520 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0.00000 0.00000 0.00184 D80 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D81 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D82 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D83 3.13295 0.00000 -0.00000 0.00000 0.00000 3.13295 D84 -0.00728 -0.00000 -0.00000 0.00000 0.00000 -0.00728 D85 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D87 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D88 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09577 -0.00000 -0.00001 -0.00000 -0.00001 -3.09578 D90 0.04633 -0.00000 -0.00001 -0.00000 -0.00001 0.04632 D91 0.04694 -0.00000 -0.00001 -0.00000 -0.00001 0.04693 D92 -3.09415 -0.00000 -0.00001 -0.00000 -0.00001 -3.09416 D93 -3.14133 0.00000 0.00000 -0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D96 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 -0.00000 0.00000 -0.00000 -3.13941 D102 0.00553 0.00000 -0.00000 -0.00000 -0.00000 0.00553 D103 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 -0.00000 -0.00000 -0.00000 -3.13656 D105 3.13987 -0.00000 0.00000 -0.00000 0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D108 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D112 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D114 -3.14075 0.00000 -0.00000 0.00000 -0.00000 -3.14075 D115 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-8.504145D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571629 2 9 0 -3.577952 -1.141539 1.742133 3 9 0 -7.049223 -1.128224 -1.422034 4 8 0 -0.882561 0.275590 -1.278995 5 7 0 -2.123227 2.064600 0.713500 6 7 0 1.551769 -1.020310 0.239903 7 7 0 -1.800103 2.771370 -0.406068 8 7 0 -3.448400 3.818609 0.736233 9 7 0 8.669036 0.995231 -1.657406 10 6 0 -1.573942 -0.217076 -0.145678 11 6 0 -0.893069 -1.575053 0.259507 12 6 0 -1.444155 0.809579 1.015623 13 6 0 -3.058589 -0.466743 -0.481634 14 6 0 -0.817744 -2.545982 -0.933351 15 6 0 0.480079 -1.401028 0.869800 16 6 0 -3.987632 -0.912019 0.464216 17 6 0 -3.547643 -0.258105 -1.777350 18 6 0 2.666312 -0.991905 1.061875 19 6 0 -5.326999 -1.141930 0.182980 20 6 0 -4.884461 -0.474660 -2.111952 21 6 0 -3.106106 2.705551 1.374914 22 6 0 2.426610 -1.372703 2.361092 23 6 0 -5.751807 -0.913172 -1.120127 24 6 0 3.961478 -0.571614 0.496730 25 6 0 -2.626076 3.808182 -0.345795 26 6 0 5.140290 -0.573716 1.265533 27 6 0 4.034176 -0.154735 -0.844855 28 6 0 6.350452 -0.172423 0.718028 29 6 0 5.239580 0.248530 -1.403885 30 6 0 6.409266 0.242999 -0.624705 31 6 0 7.655323 0.657659 -1.194235 32 1 0 -1.532358 -2.017115 1.027977 33 1 0 -0.385850 1.023950 1.176978 34 1 0 -1.875802 0.421022 1.936867 35 1 0 -0.169072 -2.144312 -1.712799 36 1 0 -1.810878 -2.717460 -1.355362 37 1 0 -0.414378 -3.507619 -0.605153 38 1 0 -1.073541 1.232831 -1.346116 39 1 0 -2.850974 0.076238 -2.536223 40 1 0 -6.007231 -1.485312 0.952565 41 1 0 -5.250236 -0.309630 -3.118748 42 1 0 -3.528020 2.336151 2.298746 43 1 0 3.116161 -1.435537 3.189719 44 1 0 -2.627404 4.577372 -1.105623 45 1 0 5.118938 -0.893823 2.301324 46 1 0 3.130203 -0.150722 -1.441469 47 1 0 7.251155 -0.179579 1.321771 48 1 0 5.281576 0.568358 -2.439304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664947 4.289592 6.326047 0.000000 5 N 5.154156 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148392 4.821468 7 N 6.012492 4.804828 6.617574 2.798714 1.362852 8 N 7.242313 5.062775 6.488082 4.816394 2.198443 9 N 9.384058 12.888420 15.862791 9.586140 11.101247 10 C 3.910519 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741716 2.981236 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921365 4.092606 6.409382 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574145 2.343101 2.354211 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043640 3.893275 6.170001 4.229904 1.346974 22 C 1.723820 6.040804 10.206039 5.188229 5.935539 23 C 7.539402 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190488 5.228353 6.634776 25 C 7.157125 5.455754 6.714956 4.048446 2.101201 26 C 4.722808 8.749704 12.494588 6.593230 7.747523 27 C 5.000042 8.100049 11.141030 4.954590 6.728115 28 C 6.100674 10.028020 13.603114 7.517001 8.763990 29 C 6.319860 9.464597 12.365697 6.123475 7.873522 30 C 6.794617 10.356805 13.551639 7.321196 8.826803 31 C 8.221954 11.749291 14.814350 8.546849 10.061758 32 H 2.777719 2.336901 6.101514 3.316753 4.136232 33 H 3.335413 3.898494 7.469087 2.615065 2.077556 34 H 3.494958 2.318800 6.359769 3.368894 2.063781 35 H 4.400182 4.956064 6.960852 2.559917 5.236467 36 H 4.789077 3.898789 5.474521 3.134637 5.219755 37 H 3.803978 4.595246 7.095772 3.871166 5.975670 38 H 5.272428 4.631090 6.425662 0.978411 2.456766 39 H 6.527213 4.507307 4.507487 2.344145 3.878647 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952769 3.522306 6.184252 4.903528 2.135459 43 H 2.455541 6.855150 11.166814 6.235955 6.770066 44 H 8.088948 6.459041 7.225402 4.645413 3.142838 45 H 4.451578 8.718369 12.727233 7.085492 7.982631 46 H 4.934781 7.491087 10.226270 4.038616 6.095085 47 H 6.796706 10.879874 14.592095 8.551521 9.658435 48 H 7.142981 9.944818 12.488469 6.279222 8.185965 6 7 8 9 10 6 N 0.000000 7 N 5.101878 0.000000 8 N 6.975899 2.262398 0.000000 9 N 7.636601 10.692212 12.670170 0.000000 10 C 3.250219 3.008282 4.536311 10.424663 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595246 2.448781 3.626198 10.462131 1.555470 13 C 4.699197 3.474892 4.472069 11.876742 1.542523 14 C 3.052669 5.432982 7.086316 10.152016 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544998 4.371502 4.769026 12.974210 2.584728 17 C 5.536630 3.756598 4.790360 12.281388 2.561159 18 C 1.385154 6.022122 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333120 14.277376 3.879280 20 C 6.874155 4.791661 5.348512 13.640545 3.859031 21 C 6.071745 2.209496 1.328148 12.279012 3.633384 22 C 2.321416 6.534189 8.006599 7.792518 4.860431 23 C 7.429897 5.449926 5.580458 14.556489 4.346108 24 C 2.464546 6.722084 8.616131 5.408919 5.583839 25 C 6.411846 1.326968 1.359084 11.713777 4.165302 26 C 3.758836 7.883711 9.661173 4.843265 6.870197 27 C 2.843988 6.541670 8.618367 4.844026 5.651877 28 C 4.896415 8.738482 10.580461 3.518798 7.971449 29 C 4.232251 7.544369 9.633616 3.518949 6.944347 30 C 5.093013 8.592683 10.574059 2.595936 8.010789 31 C 6.490432 9.720806 11.705169 1.164516 9.329735 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968413 2.749477 4.169363 9.488178 2.168208 34 H 4.087220 3.319520 3.931689 11.155363 2.198928 35 H 2.835088 5.341511 7.232439 9.379336 2.853728 36 H 4.090547 5.570326 7.055242 11.122225 2.787721 37 H 3.281243 6.433162 8.042277 10.192708 3.519002 38 H 3.805831 1.943884 4.081958 9.750444 1.947738 39 H 5.319158 3.592441 5.007118 11.589974 2.726087 40 H 7.606746 6.137194 5.892876 15.111514 4.740107 41 H 7.619243 5.362332 5.928731 14.056468 4.728937 42 H 6.427201 3.239001 2.155334 12.892531 4.038886 43 H 3.364692 7.402527 8.758944 7.761294 5.882736 44 H 7.114069 2.106050 2.154574 11.863632 5.001801 45 H 4.121911 8.284729 9.902313 5.642984 7.158243 46 H 2.464680 5.823967 7.985987 5.660257 4.879800 47 H 5.861764 9.675682 11.437170 3.502294 8.946349 48 H 4.859370 7.690091 9.841781 3.502637 7.271571 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424722 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642787 6.244138 4.770301 2.452292 23 C 5.093998 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603376 7.088691 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198079 6.732821 8.383653 6.650044 4.749590 27 C 5.245442 5.865441 7.108909 5.409900 4.138223 28 C 7.392307 7.861857 9.489777 7.729416 5.999481 29 C 6.610727 7.130295 8.379843 6.687442 5.526620 30 C 7.577021 8.042880 9.495498 7.752635 6.331795 31 C 8.953958 9.365204 10.796295 9.062242 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622497 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528447 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021397 45 H 6.385711 6.901362 8.648652 6.959665 4.881139 46 H 4.594426 5.280552 6.270749 4.645615 3.732074 47 H 8.330915 8.756745 10.470223 8.705893 6.895193 48 H 7.071353 7.565062 8.629152 7.012041 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349135 6.862214 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057039 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852174 1.474276 9.311257 9.223084 25 C 4.978981 4.408325 7.282290 5.663762 5.153867 26 C 9.169270 9.210805 2.517325 10.538450 10.578887 27 C 8.163121 7.639648 2.491490 9.469034 9.013877 28 C 10.367613 10.208161 3.789811 11.729837 11.589798 29 C 9.485680 8.809736 3.773640 10.775162 10.174506 30 C 10.517381 10.035923 4.287102 11.845265 11.413817 31 C 11.864769 11.255448 5.718507 13.178616 12.624205 32 H 2.750897 3.876255 4.322157 3.984880 4.845092 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899229 4.129368 4.836608 4.174890 5.123203 35 H 4.565012 3.869972 4.131133 5.585961 5.018162 36 H 3.362847 3.040207 5.372690 4.148722 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831677 7.139716 4.450825 5.403225 43 H 7.626684 8.394308 2.219661 8.967365 9.645774 44 H 5.869244 4.967886 7.983628 6.454358 5.624058 45 H 9.290043 9.599445 2.749769 10.661451 10.941695 46 H 7.407751 6.687150 2.681326 8.668656 8.049182 47 H 11.295230 11.234980 4.663498 12.666212 12.615495 48 H 9.825485 8.892488 4.640288 11.060892 10.224645 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130314 8.900368 0.000000 24 C 7.839756 2.544290 9.852857 0.000000 25 C 2.099300 7.726477 5.714978 7.955397 0.000000 26 C 8.875168 3.033594 11.155464 1.407359 9.061669 27 C 8.005763 3.787587 9.819188 1.406742 7.766128 28 C 9.906600 4.420053 12.263449 2.432184 9.876993 29 C 9.132861 4.971545 11.056250 2.432801 8.698231 30 C 10.030202 5.233262 12.225951 2.812984 9.717291 31 C 11.251789 6.640946 13.499042 4.244404 10.786697 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880207 6.150010 4.680580 3.884507 34 H 2.654903 4.680616 5.113580 6.093699 4.152868 35 H 6.456106 4.891783 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653403 37 H 7.054753 4.629005 5.956887 5.383529 7.647210 38 H 3.701922 5.725666 5.151949 5.657166 3.169139 39 H 4.719679 7.344115 3.376254 7.485187 4.333124 40 H 5.114512 8.551392 2.165327 10.020868 6.413971 41 H 5.820791 9.491719 2.147167 9.899293 5.615324 42 H 1.080709 7.015490 5.214597 8.233768 3.158159 43 H 7.691472 1.079838 9.873626 2.951799 8.542232 44 H 3.144191 8.541930 6.317292 8.514281 1.081201 45 H 9.025801 2.735238 11.396481 2.167969 9.439350 46 H 7.414975 4.055583 8.920464 2.150531 7.071646 47 H 10.751729 5.077399 13.250587 3.414141 10.781592 48 H 9.458809 5.912897 11.210294 3.415039 8.798308 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753138 5.001374 6.857092 6.237595 7.073157 34 H 7.117987 6.557234 8.337206 7.862509 8.673852 35 H 6.287015 4.730649 7.231975 5.922385 7.082213 36 H 7.731976 6.402564 8.796787 7.649079 8.767493 37 H 6.554509 5.575743 7.657497 6.834754 7.786503 38 H 6.978253 5.316519 7.832694 6.389654 7.582387 39 H 8.873336 7.093615 9.763105 8.171226 9.456942 40 H 11.189110 10.287420 12.429441 11.621094 12.635040 41 H 11.280722 9.560067 12.219478 10.643708 11.936064 42 H 9.201871 8.559997 10.313865 9.743636 10.567757 43 H 2.922726 4.331397 4.262083 5.333497 5.311484 44 H 9.617336 8.175420 10.319310 8.984279 10.033917 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391501 3.253423 0.000000 34 H 10.035046 2.624604 1.777895 0.000000 35 H 8.327131 3.063754 4.293680 4.776393 0.000000 36 H 10.051186 2.499672 4.737256 4.548962 1.775327 37 H 9.100364 2.477619 4.869489 4.902229 1.773601 38 H 8.749112 4.050800 2.623462 3.475721 3.515340 39 H 10.607604 4.338710 4.556628 4.591119 3.577913 40 H 13.995230 4.506993 6.160088 4.655283 6.451554 41 H 13.084068 5.825242 6.625251 6.122083 5.582201 42 H 11.835768 4.954638 3.585172 2.555092 6.888365 43 H 6.648648 5.159466 4.729089 5.471393 5.943888 44 H 11.004839 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864615 5.936724 7.126572 6.755735 46 H 4.603403 5.596522 4.538584 6.066311 3.864354 47 H 2.682276 8.978473 7.732613 9.167356 8.254003 48 H 2.681948 8.070713 6.738307 8.390509 6.131554 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206397 4.744477 2.431735 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530651 5.379826 4.749976 43 H 6.824719 5.582050 6.726632 8.407055 9.393807 44 H 7.344635 8.397323 3.695712 4.728299 7.239856 45 H 8.044833 6.774741 7.494882 9.373493 11.223219 46 H 5.568647 4.953002 4.426598 6.084774 9.539666 47 H 9.784085 8.576088 8.855117 10.816773 13.327643 48 H 7.891415 7.240275 6.482600 8.148003 11.964928 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900399 4.174195 9.359144 0.000000 45 H 11.714872 9.230526 2.256948 10.077057 0.000000 46 H 8.548115 8.031542 4.806126 7.457728 4.302994 47 H 13.267249 11.111885 4.707955 11.229727 2.452758 48 H 10.590164 10.157912 6.355354 8.966765 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366442099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1646 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1649 1448. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 Conv=0.59D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000676 -0.000003396 -0.000002427 2 9 0.000000443 -0.000002908 -0.000000880 3 9 -0.000000098 0.000000850 -0.000000228 4 8 -0.000000266 0.000001576 0.000000641 5 7 -0.000000199 -0.000001480 0.000003428 6 7 0.000000144 -0.000000119 -0.000001515 7 7 -0.000000384 0.000000252 0.000004126 8 7 -0.000000300 -0.000001606 0.000005725 9 7 -0.000000387 0.000003547 0.000000001 10 6 0.000000015 -0.000000056 0.000000093 11 6 0.000000299 -0.000000521 -0.000001835 12 6 0.000000034 -0.000001609 0.000001421 13 6 -0.000000044 0.000000176 0.000000022 14 6 0.000000209 0.000001121 -0.000003194 15 6 0.000000344 -0.000001105 -0.000001863 16 6 0.000000228 -0.000001254 -0.000000372 17 6 -0.000000274 0.000001871 0.000000358 18 6 0.000000312 -0.000001080 -0.000001675 19 6 0.000000211 -0.000001064 -0.000000521 20 6 -0.000000292 0.000002118 0.000000293 21 6 -0.000000224 -0.000002196 0.000004220 22 6 0.000000593 -0.000002843 -0.000002116 23 6 -0.000000054 0.000000638 -0.000000155 24 6 0.000000161 -0.000000096 -0.000001322 25 6 -0.000000931 0.000000224 0.000005937 26 6 0.000000337 -0.000000962 -0.000001510 27 6 -0.000000114 0.000001747 -0.000000781 28 6 0.000000144 -0.000000018 -0.000001269 29 6 -0.000000205 0.000002677 -0.000000361 30 6 -0.000000096 0.000001802 -0.000000638 31 6 -0.000000505 0.000002685 -0.000000176 32 1 0.000000464 -0.000001647 -0.000002358 33 1 0.000000049 -0.000001674 0.000001583 34 1 0.000000243 -0.000002934 0.000001016 35 1 0.000000023 0.000002283 -0.000002755 36 1 0.000000163 0.000001548 -0.000003262 37 1 0.000000412 0.000000740 -0.000004565 38 1 -0.000000430 0.000001659 0.000001984 39 1 -0.000000443 0.000003002 0.000000710 40 1 0.000000366 -0.000002215 -0.000000883 41 1 -0.000000489 0.000003428 0.000000591 42 1 0.000000026 -0.000003690 0.000003901 43 1 0.000000756 -0.000003876 -0.000002341 44 1 -0.000000855 0.000001039 0.000006799 45 1 0.000000484 -0.000002392 -0.000001936 46 1 -0.000000244 0.000002412 -0.000000603 47 1 0.000000217 -0.000000736 -0.000001338 48 1 -0.000000517 0.000004082 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006799 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000029 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= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00236 0.00280 0.00307 0.00532 Eigenvalues --- 0.00711 0.00964 0.01419 0.01441 0.01476 Eigenvalues --- 0.01740 0.01765 0.01950 0.02005 0.02026 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02131 Eigenvalues --- 0.02144 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02263 0.02406 Eigenvalues --- 0.02445 0.02667 0.02913 0.03785 0.04537 Eigenvalues --- 0.04820 0.04931 0.05318 0.05504 0.05605 Eigenvalues --- 0.05625 0.05851 0.05943 0.06573 0.07213 Eigenvalues --- 0.07940 0.08299 0.08408 0.09411 0.12667 Eigenvalues --- 0.14274 0.14968 0.15723 0.15980 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16014 0.16038 Eigenvalues --- 0.16052 0.16072 0.16162 0.16339 0.17283 Eigenvalues --- 0.17830 0.18851 0.19509 0.20239 0.21981 Eigenvalues --- 0.22443 0.22762 0.23040 0.23987 0.24006 Eigenvalues --- 0.24187 0.24417 0.24883 0.24993 0.25048 Eigenvalues --- 0.25112 0.25603 0.25796 0.26132 0.26413 Eigenvalues --- 0.27215 0.28416 0.28642 0.28958 0.30738 Eigenvalues --- 0.31022 0.31792 0.33165 0.34360 0.34442 Eigenvalues --- 0.34550 0.34670 0.34722 0.34859 0.35158 Eigenvalues --- 0.35333 0.35436 0.35468 0.35538 0.35619 Eigenvalues --- 0.35662 0.35681 0.35728 0.35959 0.36157 Eigenvalues --- 0.36273 0.40712 0.41172 0.41383 0.41775 Eigenvalues --- 0.42166 0.42578 0.44056 0.44484 0.45319 Eigenvalues --- 0.45703 0.46233 0.46375 0.46873 0.47125 Eigenvalues --- 0.47193 0.48262 0.49012 0.49755 0.51028 Eigenvalues --- 0.51204 0.53098 0.53731 0.55092 0.59552 Eigenvalues --- 0.62489 0.63718 1.25497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-7.80186706D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.97615451D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 -0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 -0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 -0.00000 0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 -0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A41 2.16133 -0.00000 0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05963 -0.00000 0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A45 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 -0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A49 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A55 2.14359 -0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A59 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 -0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A64 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A65 2.06932 -0.00000 0.00000 0.00000 0.00000 2.06932 A66 2.00289 0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 -0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A74 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A75 2.09266 0.00000 0.00000 -0.00000 -0.00000 2.09266 A76 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A77 2.09285 0.00000 0.00000 0.00000 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-0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000348 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-7.784389D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764631 -1.778943 2.571645 2 9 0 -3.577955 -1.141523 1.742141 3 9 0 -7.049219 -1.128241 -1.422034 4 8 0 -0.882559 0.275580 -1.278995 5 7 0 -2.123228 2.064606 0.713483 6 7 0 1.551769 -1.020307 0.239913 7 7 0 -1.800100 2.771369 -0.406088 8 7 0 -3.448409 3.818610 0.736194 9 7 0 8.669031 0.995239 -1.657409 10 6 0 -1.573941 -0.217077 -0.145676 11 6 0 -0.893068 -1.575050 0.259522 12 6 0 -1.444157 0.809588 1.015617 13 6 0 -3.058587 -0.466748 -0.481631 14 6 0 -0.817743 -2.545990 -0.933327 15 6 0 0.480080 -1.401019 0.869814 16 6 0 -3.987632 -0.912015 0.464220 17 6 0 -3.547640 -0.258121 -1.777351 18 6 0 2.666313 -0.991900 1.061882 19 6 0 -5.326998 -1.141930 0.182983 20 6 0 -4.884457 -0.474680 -2.111953 21 6 0 -3.106116 2.705558 1.374885 22 6 0 2.426612 -1.372687 2.361103 23 6 0 -5.751804 -0.913185 -1.120126 24 6 0 3.961479 -0.571614 0.496734 25 6 0 -2.626078 3.808178 -0.345828 26 6 0 5.140311 -0.573814 1.265505 27 6 0 4.034155 -0.154638 -0.844823 28 6 0 6.350472 -0.172519 0.717999 29 6 0 5.239558 0.248630 -1.403854 30 6 0 6.409264 0.243003 -0.624705 31 6 0 7.655319 0.657665 -1.194236 32 1 0 -1.532358 -2.017105 1.027996 33 1 0 -0.385852 1.023961 1.176972 34 1 0 -1.875804 0.421038 1.936864 35 1 0 -0.169071 -2.144326 -1.712779 36 1 0 -1.810876 -2.717472 -1.355337 37 1 0 -0.414376 -3.507623 -0.605121 38 1 0 -1.073537 1.232821 -1.346123 39 1 0 -2.850969 0.076215 -2.536226 40 1 0 -6.007232 -1.485305 0.952571 41 1 0 -5.250229 -0.309660 -3.118752 42 1 0 -3.528034 2.336163 2.298716 43 1 0 3.116164 -1.435508 3.189731 44 1 0 -2.627403 4.577363 -1.105662 45 1 0 5.118976 -0.894008 2.301269 46 1 0 3.130166 -0.150551 -1.441412 47 1 0 7.251191 -0.179753 1.321716 48 1 0 5.281538 0.568534 -2.439250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466814 0.000000 3 F 8.799382 4.697004 0.000000 4 O 4.664947 4.289592 6.326047 0.000000 5 N 5.154160 3.667918 6.246606 2.951244 0.000000 6 N 2.575284 5.346536 8.760748 3.148390 4.821469 7 N 6.012494 4.804829 6.617580 2.798716 1.362853 8 N 7.242319 5.062769 6.488074 4.816392 2.198443 9 N 9.384057 12.888419 15.862785 9.586134 11.101240 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397301 2.406653 3.868652 12 C 3.741719 2.981236 6.412024 2.421941 1.458592 13 C 5.065704 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092606 6.409379 2.843404 5.066938 15 C 1.766359 4.158839 7.875107 3.047154 4.337304 16 C 5.270370 1.361466 3.602502 3.753753 3.521137 17 C 6.310495 3.628793 3.625523 2.763304 3.691648 18 C 2.552492 6.282995 10.028958 4.436294 5.692391 19 C 6.574149 2.343101 2.354211 4.888738 4.563709 20 C 7.453146 4.123792 2.364176 4.155947 4.696322 21 C 6.043646 3.893268 6.169994 4.229902 1.346974 22 C 1.723820 6.040809 10.206040 5.188229 5.935544 23 C 7.539405 3.601434 1.349327 5.014773 5.039436 24 C 3.997842 7.662826 11.190486 5.228351 6.634779 25 C 7.157128 5.455751 6.714956 4.048445 2.101201 26 C 4.722808 8.749722 12.494594 6.593247 7.747579 27 C 5.000041 8.100033 11.141017 4.954560 6.728056 28 C 6.100674 10.028035 13.603119 7.517014 8.764036 29 C 6.319859 9.464583 12.365684 6.123449 7.873468 30 C 6.794616 10.356805 13.551635 7.321191 8.826800 31 C 8.221953 11.749290 14.814344 8.546843 10.061753 32 H 2.777720 2.336902 6.101514 3.316754 4.136231 33 H 3.335416 3.898494 7.469087 2.615065 2.077556 34 H 3.494963 2.318799 6.359770 3.368894 2.063781 35 H 4.400181 4.956064 6.960848 2.559918 5.236467 36 H 4.789077 3.898788 5.474517 3.134639 5.219755 37 H 3.803976 4.595247 7.095770 3.871167 5.975670 38 H 5.272427 4.631090 6.425664 0.978411 2.456765 39 H 6.527214 4.507307 4.507488 2.344144 3.878648 40 H 6.968913 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486465 42 H 5.952778 3.522296 6.184240 4.903525 2.135459 43 H 2.455542 6.855156 11.166817 6.235954 6.770068 44 H 8.088950 6.459039 7.225404 4.645413 3.142838 45 H 4.451577 8.718399 12.727247 7.085524 7.982730 46 H 4.934780 7.491056 10.226248 4.038556 6.094969 47 H 6.796705 10.879897 14.592105 8.551545 9.658511 48 H 7.142980 9.944794 12.488448 6.279180 8.185873 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975901 2.262398 0.000000 9 N 7.636601 10.692200 12.670166 0.000000 10 C 3.250218 3.008284 4.536308 10.424659 0.000000 11 C 2.507060 4.489667 5.987366 10.085373 1.572216 12 C 3.595247 2.448780 3.626198 10.462126 1.555470 13 C 4.699196 3.474896 4.472063 11.876737 1.542523 14 C 3.052668 5.432984 7.086313 10.152018 2.572171 15 C 1.300090 4.923004 6.534172 8.898754 2.579136 16 C 5.544998 4.371505 4.769019 12.974206 2.584728 17 C 5.536628 3.756603 4.790354 12.281381 2.561159 18 C 1.385153 6.022124 7.786970 6.883014 4.476416 19 C 6.880078 5.300937 5.333113 14.277372 3.879280 20 C 6.874153 4.791667 5.348505 13.640538 3.859031 21 C 6.071748 2.209496 1.328148 12.279009 3.633381 22 C 2.321416 6.534191 8.006608 7.792516 4.860432 23 C 7.429896 5.449932 5.580451 14.556483 4.346108 24 C 2.464546 6.722084 8.616139 5.408918 5.583839 25 C 6.411846 1.326968 1.359083 11.713768 4.165301 26 C 3.758834 7.883766 9.661245 4.843265 6.870216 27 C 2.843990 6.541601 8.618299 4.844026 5.651853 28 C 4.896413 8.738527 10.580524 3.518798 7.971463 29 C 4.232252 7.544304 9.633552 3.518949 6.944326 30 C 5.093013 8.592676 10.574059 2.595936 8.010786 31 C 6.490432 9.720796 11.705166 1.164516 9.329731 32 H 3.335644 5.005774 6.149143 10.970595 2.149264 33 H 2.968415 2.749475 4.169365 9.488174 2.168208 34 H 4.087221 3.319520 3.931690 11.155360 2.198928 35 H 2.835086 5.341512 7.232436 9.379338 2.853727 36 H 4.090546 5.570329 7.055237 11.122226 2.787722 37 H 3.281242 6.433163 8.042274 10.192711 3.519002 38 H 3.805828 1.943885 4.081956 9.750434 1.947738 39 H 5.319154 3.592446 5.007113 11.589966 2.726087 40 H 7.606746 6.137197 5.892869 15.111511 4.740107 41 H 7.619240 5.362339 5.928724 14.056460 4.728937 42 H 6.427205 3.239001 2.155334 12.892532 4.038882 43 H 3.364692 7.402525 8.758950 7.761290 5.882737 44 H 7.114068 2.106050 2.154574 11.863619 5.001801 45 H 4.121906 8.284828 9.902439 5.642985 7.158275 46 H 2.464684 5.823834 7.985854 5.660257 4.879752 47 H 5.861762 9.675758 11.437272 3.502293 8.946373 48 H 4.859373 7.689981 9.841666 3.502636 7.271537 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830301 4.512658 17 C 3.595818 3.655860 1.400567 3.660472 4.953405 18 C 3.695002 4.488147 5.952538 4.305194 2.232462 19 C 4.455692 4.424722 2.458307 4.852929 5.853291 20 C 4.771361 4.823557 2.447817 4.713560 6.207035 21 C 4.946233 2.546739 3.675926 6.176021 5.475388 22 C 3.934193 4.642792 6.244140 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200567 6.560047 24 C 4.962840 5.603379 7.088690 5.365090 3.598228 25 C 5.687611 3.498859 4.298895 6.632547 6.185608 26 C 6.198075 6.732864 8.383667 6.650018 4.749589 27 C 5.245444 5.865396 7.108890 5.409927 4.138224 28 C 7.392304 7.861892 9.489788 7.729394 5.999480 29 C 6.610729 7.130256 8.379825 6.687465 5.526621 30 C 7.577020 8.042878 9.495495 7.752635 6.331794 31 C 8.953958 9.365201 10.796291 9.062243 7.744840 32 H 1.093004 2.828096 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593206 34 H 2.786327 1.089031 2.834830 4.261543 3.163650 35 H 2.176745 4.218482 3.560800 1.090713 2.764721 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722730 38 H 3.239569 2.427818 2.752509 3.809888 3.776403 39 H 3.791604 3.890057 2.135245 3.685004 4.987907 40 H 5.161689 5.108049 3.433496 5.622496 6.488387 41 H 5.656748 5.729914 3.432546 5.424407 7.066552 42 H 5.137991 2.884323 3.975805 6.451914 5.663327 43 H 4.967850 5.528449 7.248790 5.805893 3.511715 44 H 6.536347 4.482859 5.100822 7.351648 7.021397 45 H 6.385704 6.901438 8.648678 6.959618 4.881135 46 H 4.594431 5.280463 6.270712 4.645671 3.732076 47 H 8.330911 8.756801 10.470242 8.705860 6.895191 48 H 7.071356 7.564996 8.629123 7.012081 6.154920 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871163 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207001 2.430596 0.000000 21 C 3.833173 4.349129 6.862223 4.599577 5.043258 22 C 6.704693 7.352602 1.374930 8.057042 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852172 1.474276 9.311257 9.223081 25 C 4.978979 4.408324 7.282294 5.663761 5.153867 26 C 9.169284 9.210815 2.517324 10.538461 10.578894 27 C 8.163105 7.639629 2.491490 9.469019 9.013860 28 C 10.367625 10.208168 3.789811 11.729847 11.589803 29 C 9.485664 8.809718 3.773640 10.775148 10.174490 30 C 10.517379 10.035918 4.287102 11.845263 11.413812 31 C 11.864766 11.255442 5.718506 13.178613 12.624198 32 H 2.750897 3.876256 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659598 5.485802 5.770650 34 H 2.899229 4.129369 4.836613 4.174890 5.123204 35 H 4.565011 3.869970 4.131130 5.585958 5.018159 36 H 3.362845 3.040206 5.372687 4.148720 3.879366 37 H 4.544098 4.663768 4.312587 5.509217 5.608111 38 H 4.045938 2.920625 4.973364 5.105835 4.245606 39 H 3.357272 1.083061 6.672904 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978574 3.405881 1.083820 42 H 3.758626 4.831669 7.139727 4.450813 5.403215 43 H 7.626688 8.394309 2.219661 8.967369 9.645775 44 H 5.869244 4.967887 7.983631 6.454358 5.624060 45 H 9.290069 9.599464 2.749767 10.661471 10.941710 46 H 7.407720 6.687116 2.681326 8.668629 8.049153 47 H 11.295249 11.234995 4.663497 12.666229 12.615507 48 H 9.825460 8.892459 4.640288 11.060869 10.224620 21 22 23 24 25 21 C 0.000000 22 C 6.943759 0.000000 23 C 5.130306 8.900370 0.000000 24 C 7.839764 2.544290 9.852856 0.000000 25 C 2.099300 7.726482 5.714978 7.955401 0.000000 26 C 8.875235 3.033594 11.155472 1.407359 9.061735 27 C 8.005704 3.787585 9.819174 1.406742 7.766055 28 C 9.906658 4.420053 12.263456 2.432184 9.877050 29 C 9.132806 4.971543 11.056235 2.432800 8.698162 30 C 10.030203 5.233261 12.225947 2.812983 9.717286 31 C 11.251788 6.640944 13.499037 4.244403 10.786689 32 H 4.990049 4.226807 4.861768 5.705606 6.084204 33 H 3.204180 3.880212 6.150011 4.680585 3.884507 34 H 2.654904 4.680622 5.113581 6.093703 4.152868 35 H 6.456103 4.891780 5.747508 4.941337 6.583141 36 H 6.208140 5.794539 4.340701 6.430782 6.653403 37 H 7.054750 4.629001 5.956885 5.383525 7.647209 38 H 3.701920 5.725665 5.151951 5.657163 3.169138 39 H 4.719674 7.344114 3.376254 7.485183 4.333124 40 H 5.114504 8.551396 2.165327 10.020869 6.413970 41 H 5.820784 9.491719 2.147166 9.899289 5.615325 42 H 1.080709 7.015503 5.214585 8.233779 3.158159 43 H 7.691479 1.079839 9.873628 2.951797 8.542234 44 H 3.144191 8.541934 6.317294 8.514282 1.081201 45 H 9.025918 2.735239 11.396497 2.167968 9.439467 46 H 7.414857 4.055580 8.920438 2.150531 7.071506 47 H 10.751821 5.077399 13.250600 3.414141 10.781686 48 H 9.458711 5.912895 11.210272 3.415038 8.798187 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831106 6.161356 8.101704 7.543626 8.420741 33 H 5.753190 5.001321 6.857133 6.237550 7.073156 34 H 7.118028 6.557195 8.337239 7.862474 8.673851 35 H 6.286988 4.730678 7.231953 5.922410 7.082212 36 H 7.731952 6.402588 8.796767 7.649100 8.767493 37 H 6.554466 5.575786 7.657462 6.834792 7.786504 38 H 6.978283 5.316471 7.832718 6.389611 7.582380 39 H 8.873344 7.093593 9.763112 8.171206 9.456936 40 H 11.189122 10.287407 12.429451 11.621082 12.635039 41 H 11.280727 9.560051 12.219481 10.643692 11.936058 42 H 9.201940 8.559944 10.313924 9.743587 10.567762 43 H 2.922727 4.331393 4.262083 5.333493 5.311481 44 H 9.617403 8.175343 10.319368 8.984204 10.033910 45 H 1.084337 3.409017 2.131637 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402114 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391498 3.253422 0.000000 34 H 10.035043 2.624602 1.777895 0.000000 35 H 8.327131 3.063753 4.293681 4.776392 0.000000 36 H 10.051187 2.499672 4.737257 4.548961 1.775327 37 H 9.100366 2.477620 4.869489 4.902228 1.773601 38 H 8.749103 4.050800 2.623460 3.475720 3.515340 39 H 10.607597 4.338710 4.556628 4.591120 3.577910 40 H 13.995227 4.506994 6.160088 4.655284 6.451551 41 H 13.084061 5.825243 6.625251 6.122084 5.582197 42 H 11.835770 4.954634 3.585177 2.555094 6.888360 43 H 6.648644 5.159468 4.729091 5.471397 5.943887 44 H 11.004829 7.017024 4.781384 5.205468 7.182833 45 H 4.589039 6.864606 5.936815 7.126646 6.755687 46 H 4.603403 5.596529 4.538480 6.066235 3.864420 47 H 2.682275 8.978468 7.732678 9.167410 8.253969 48 H 2.681948 8.070719 6.738232 8.390451 6.131599 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206397 4.744476 2.431738 0.000000 40 H 4.945106 6.147862 6.083876 4.957019 0.000000 41 H 4.553717 6.319081 4.792309 2.498937 4.304749 42 H 6.468382 7.230282 4.530648 5.379818 4.749963 43 H 6.824719 5.582049 6.726629 8.407054 9.393812 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044789 6.774664 7.494937 9.373511 11.223239 46 H 5.568697 4.953090 4.426502 6.084736 9.539642 47 H 9.784053 8.576033 8.855158 10.816787 13.327660 48 H 7.891453 7.240340 6.482528 8.147972 11.964907 41 42 43 44 45 41 H 0.000000 42 H 6.270191 0.000000 43 H 10.538549 7.691864 0.000000 44 H 5.900402 4.174195 9.359144 0.000000 45 H 11.714883 9.230644 2.256954 10.077175 0.000000 46 H 8.548088 8.031435 4.806121 7.457580 4.302994 47 H 13.267258 11.111978 4.707957 11.229824 2.452760 48 H 10.590139 10.157824 6.355348 8.966633 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1369297796 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3.11D-15 for 3695. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3695. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 2732 1907. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.63D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000725 -0.000003375 -0.000002372 2 9 0.000000488 -0.000002948 -0.000000714 3 9 -0.000000016 0.000000868 -0.000000204 4 8 -0.000000293 0.000001609 0.000000678 5 7 -0.000000242 -0.000000936 0.000002979 6 7 0.000000235 -0.000000104 -0.000001550 7 7 -0.000000711 0.000000309 0.000004195 8 7 -0.000000742 -0.000001449 0.000006183 9 7 -0.000000438 0.000003528 0.000000025 10 6 0.000000004 -0.000000028 0.000000067 11 6 0.000000222 -0.000000508 -0.000001912 12 6 0.000000064 -0.000001653 0.000001567 13 6 0.000000067 0.000000203 -0.000000018 14 6 0.000000215 0.000001143 -0.000003190 15 6 0.000000352 -0.000001173 -0.000001845 16 6 0.000000134 -0.000001250 -0.000000523 17 6 -0.000000286 0.000001856 0.000000355 18 6 0.000000317 -0.000001007 -0.000001652 19 6 0.000000123 -0.000001067 -0.000000582 20 6 -0.000000305 0.000002108 0.000000341 21 6 -0.000000197 -0.000002610 0.000004630 22 6 0.000000551 -0.000002930 -0.000002172 23 6 -0.000000082 0.000000639 -0.000000136 24 6 0.000000113 -0.000000103 -0.000001297 25 6 -0.000000045 -0.000000277 0.000005419 26 6 0.000000271 -0.000000958 -0.000001489 27 6 -0.000000131 0.000001713 -0.000000766 28 6 0.000000144 -0.000000024 -0.000001140 29 6 -0.000000268 0.000002660 -0.000000447 30 6 -0.000000139 0.000001807 -0.000000644 31 6 -0.000000319 0.000002748 -0.000000258 32 1 0.000000456 -0.000001648 -0.000002344 33 1 0.000000010 -0.000001673 0.000001594 34 1 0.000000248 -0.000002940 0.000001027 35 1 0.000000015 0.000002270 -0.000002751 36 1 0.000000174 0.000001554 -0.000003250 37 1 0.000000412 0.000000745 -0.000004565 38 1 -0.000000428 0.000001638 0.000001979 39 1 -0.000000456 0.000002998 0.000000708 40 1 0.000000383 -0.000002208 -0.000000883 41 1 -0.000000479 0.000003433 0.000000589 42 1 0.000000021 -0.000003647 0.000003856 43 1 0.000000674 -0.000003912 -0.000002341 44 1 -0.000000926 0.000001181 0.000006743 45 1 0.000000582 -0.000002332 -0.000001968 46 1 -0.000000229 0.000002391 -0.000000597 47 1 0.000000239 -0.000000716 -0.000001322 48 1 -0.000000508 0.000004074 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006743 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000486 RMS 0.000000055 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= 5.87D-11 DEPred=-7.78D-12 R=-7.54D+00 Trust test=-7.54D+00 RLast= 1.87D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00031 0.00238 0.00292 0.00329 0.00535 Eigenvalues --- 0.00710 0.00964 0.01420 0.01438 0.01472 Eigenvalues --- 0.01745 0.01767 0.01949 0.02006 0.02026 Eigenvalues --- 0.02081 0.02089 0.02107 0.02124 0.02131 Eigenvalues --- 0.02144 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02263 0.02409 Eigenvalues --- 0.02445 0.02684 0.02916 0.03782 0.04632 Eigenvalues --- 0.04814 0.04947 0.05338 0.05506 0.05622 Eigenvalues --- 0.05651 0.05862 0.05959 0.06582 0.07221 Eigenvalues --- 0.07938 0.08314 0.08410 0.09414 0.12692 Eigenvalues --- 0.14265 0.15017 0.15738 0.15986 0.16001 Eigenvalues --- 0.16002 0.16003 0.16006 0.16014 0.16038 Eigenvalues --- 0.16050 0.16081 0.16164 0.16370 0.17265 Eigenvalues --- 0.17826 0.18854 0.19613 0.20262 0.21976 Eigenvalues --- 0.22447 0.22755 0.23088 0.24015 0.24033 Eigenvalues --- 0.24198 0.24418 0.24877 0.24992 0.25055 Eigenvalues --- 0.25137 0.25621 0.25798 0.26142 0.26422 Eigenvalues --- 0.27522 0.28446 0.28689 0.28953 0.30776 Eigenvalues --- 0.31164 0.31811 0.33166 0.34391 0.34444 Eigenvalues --- 0.34550 0.34672 0.34725 0.34880 0.35161 Eigenvalues --- 0.35378 0.35437 0.35477 0.35538 0.35621 Eigenvalues --- 0.35661 0.35685 0.35755 0.35958 0.36141 Eigenvalues --- 0.36285 0.40765 0.41188 0.41403 0.41798 Eigenvalues --- 0.42190 0.42588 0.44065 0.44467 0.45338 Eigenvalues --- 0.45752 0.46253 0.46391 0.46884 0.47122 Eigenvalues --- 0.47214 0.48370 0.49016 0.49835 0.50894 Eigenvalues --- 0.51235 0.53144 0.53741 0.55090 0.59710 Eigenvalues --- 0.62494 0.63787 1.25620 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-3.46633572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.23190 0.76810 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004158 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 0.00000 2.85860 R21 2.06548 0.00000 -0.00000 0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 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-3.14074 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000272 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.930724D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778951 2.571635 2 9 0 -3.577954 -1.141538 1.742133 3 9 0 -7.049219 -1.128233 -1.422040 4 8 0 -0.882560 0.275593 -1.278991 5 7 0 -2.123232 2.064602 0.713500 6 7 0 1.551770 -1.020307 0.239906 7 7 0 -1.800107 2.771373 -0.406068 8 7 0 -3.448411 3.818607 0.736227 9 7 0 8.669038 0.995220 -1.657413 10 6 0 -1.573942 -0.217074 -0.145676 11 6 0 -0.893068 -1.575050 0.259512 12 6 0 -1.444159 0.809583 1.015624 13 6 0 -3.058588 -0.466744 -0.481633 14 6 0 -0.817742 -2.545980 -0.933344 15 6 0 0.480080 -1.401022 0.869805 16 6 0 -3.987632 -0.912020 0.464215 17 6 0 -3.547641 -0.258106 -1.777351 18 6 0 2.666313 -0.991900 1.061877 19 6 0 -5.326998 -1.141934 0.182976 20 6 0 -4.884458 -0.474664 -2.111955 21 6 0 -3.106116 2.705550 1.374909 22 6 0 2.426611 -1.372693 2.361097 23 6 0 -5.751804 -0.913178 -1.120131 24 6 0 3.961480 -0.571614 0.496730 25 6 0 -2.626083 3.808182 -0.345798 26 6 0 5.140296 -0.573738 1.265526 27 6 0 4.034173 -0.154716 -0.844849 28 6 0 6.350459 -0.172448 0.718019 29 6 0 5.239577 0.248548 -1.403881 30 6 0 6.409268 0.242994 -0.624708 31 6 0 7.655325 0.657651 -1.194239 32 1 0 -1.532357 -2.017110 1.027983 33 1 0 -0.385855 1.023956 1.176982 34 1 0 -1.875807 0.421026 1.936869 35 1 0 -0.169071 -2.144311 -1.712793 36 1 0 -1.810875 -2.717460 -1.355354 37 1 0 -0.414374 -3.507616 -0.605144 38 1 0 -1.073541 1.232833 -1.346113 39 1 0 -2.850971 0.076237 -2.536223 40 1 0 -6.007231 -1.485316 0.952561 41 1 0 -5.250230 -0.309636 -3.118752 42 1 0 -3.528032 2.336150 2.298740 43 1 0 3.116162 -1.435522 3.189724 44 1 0 -2.627410 4.577372 -1.105627 45 1 0 5.118948 -0.893864 2.301311 46 1 0 3.130196 -0.150685 -1.441457 47 1 0 7.251166 -0.179623 1.321756 48 1 0 5.281570 0.568390 -2.439295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664944 4.289592 6.326047 0.000000 5 N 5.154154 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346536 8.760749 3.148391 4.821472 7 N 6.012489 4.804829 6.617576 2.798715 1.362852 8 N 7.242312 5.062773 6.488078 4.816393 2.198443 9 N 9.384058 12.888423 15.862789 9.586141 11.101256 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741714 2.981236 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921366 4.092604 6.409380 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047154 4.337305 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282994 10.028958 4.436294 5.692391 19 C 6.574147 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043639 3.893273 6.169998 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188227 5.935541 23 C 7.539404 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662827 11.190487 5.228353 6.634783 25 C 7.157122 5.455753 6.714955 4.048446 2.101201 26 C 4.722808 8.749711 12.494590 6.593234 7.747542 27 C 5.000042 8.100048 11.141026 4.954585 6.728109 28 C 6.100674 10.028027 13.603115 7.517004 8.764009 29 C 6.319860 9.464597 12.365693 6.123471 7.873520 30 C 6.794617 10.356808 13.551638 7.321196 8.826812 31 C 8.221953 11.749294 14.814348 8.546849 10.061767 32 H 2.777720 2.336900 6.101515 3.316753 4.136231 33 H 3.335409 3.898494 7.469087 2.615065 2.077556 34 H 3.494958 2.318800 6.359769 3.368894 2.063781 35 H 4.400183 4.956062 6.960847 2.559919 5.236467 36 H 4.789079 3.898785 5.474517 3.134640 5.219755 37 H 3.803980 4.595245 7.095770 3.871167 5.975670 38 H 5.272425 4.631090 6.425662 0.978411 2.456766 39 H 6.527212 4.507307 4.507487 2.344145 3.878647 40 H 6.968911 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486463 42 H 5.952770 3.522303 6.184247 4.903527 2.135459 43 H 2.455541 6.855154 11.166816 6.235953 6.770067 44 H 8.088945 6.459040 7.225402 4.645413 3.142838 45 H 4.451578 8.718379 12.727237 7.085499 7.982658 46 H 4.934781 7.491082 10.226264 4.038604 6.095067 47 H 6.796706 10.879883 14.592097 8.551527 9.658461 48 H 7.142981 9.944815 12.488463 6.279214 8.185954 6 7 8 9 10 6 N 0.000000 7 N 5.101881 0.000000 8 N 6.975904 2.262398 0.000000 9 N 7.636601 10.692220 12.670185 0.000000 10 C 3.250220 3.008283 4.536310 10.424665 0.000000 11 C 2.507061 4.489666 5.987367 10.085373 1.572217 12 C 3.595250 2.448781 3.626198 10.462138 1.555470 13 C 4.699197 3.474893 4.472066 11.876742 1.542523 14 C 3.052668 5.432983 7.086315 10.152013 2.572171 15 C 1.300090 4.923005 6.534173 8.898754 2.579136 16 C 5.544999 4.371503 4.769023 12.974211 2.584728 17 C 5.536629 3.756599 4.790356 12.281386 2.561159 18 C 1.385154 6.022125 7.786969 6.883014 4.476416 19 C 6.880079 5.300934 5.333118 14.277377 3.879280 20 C 6.874154 4.791662 5.348509 13.640543 3.859031 21 C 6.071750 2.209496 1.328148 12.279025 3.633383 22 C 2.321416 6.534189 8.006602 7.792517 4.860431 23 C 7.429897 5.449928 5.580455 14.556488 4.346108 24 C 2.464546 6.722089 8.616141 5.408919 5.583841 25 C 6.411850 1.326968 1.359083 11.713789 4.165301 26 C 3.758835 7.883729 9.661198 4.843265 6.870203 27 C 2.843988 6.541662 8.618361 4.844026 5.651874 28 C 4.896414 8.738499 10.580487 3.518797 7.971454 29 C 4.232251 7.544364 9.633614 3.518949 6.944345 30 C 5.093013 8.592691 10.574071 2.595936 8.010791 31 C 6.490432 9.720814 11.705182 1.164516 9.329737 32 H 3.335644 5.005773 6.149145 10.970595 2.149264 33 H 2.968419 2.749476 4.169363 9.488187 2.168208 34 H 4.087225 3.319520 3.931690 11.155371 2.198928 35 H 2.835086 5.341512 7.232438 9.379333 2.853728 36 H 4.090546 5.570328 7.055240 11.122222 2.787722 37 H 3.281240 6.433163 8.042276 10.192702 3.519002 38 H 3.805832 1.943884 4.081957 9.750446 1.947738 39 H 5.319157 3.592442 5.007115 11.589971 2.726087 40 H 7.606747 6.137195 5.892874 15.111515 4.740107 41 H 7.619242 5.362334 5.928727 14.056464 4.728937 42 H 6.427207 3.239001 2.155334 12.892546 4.038884 43 H 3.364692 7.402525 8.758946 7.761293 5.882736 44 H 7.114072 2.106050 2.154574 11.863643 5.001801 45 H 4.121909 8.284756 9.902349 5.642984 7.158251 46 H 2.464681 5.823945 7.985966 5.660257 4.879792 47 H 5.861763 9.675706 11.437204 3.502294 8.946356 48 H 4.859371 7.690077 9.841768 3.502637 7.271566 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830300 4.512658 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488147 5.952538 4.305196 2.232462 19 C 4.455691 4.424721 2.458307 4.852928 5.853291 20 C 4.771362 4.823556 2.447817 4.713560 6.207036 21 C 4.946234 2.546739 3.675929 6.176023 5.475388 22 C 3.934193 4.642788 6.244139 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200568 6.560047 24 C 4.962841 5.603382 7.088692 5.365091 3.598228 25 C 5.687612 3.498859 4.298895 6.632548 6.185608 26 C 6.198078 6.732836 8.383658 6.650036 4.749590 27 C 5.245442 5.865437 7.108906 5.409903 4.138223 28 C 7.392306 7.861871 9.489781 7.729408 5.999481 29 C 6.610727 7.130294 8.379841 6.687444 5.526620 30 C 7.577020 8.042887 9.495499 7.752632 6.331795 31 C 8.953958 9.365212 10.796296 9.062239 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593206 34 H 2.786327 1.089031 2.834830 4.261543 3.163651 35 H 2.176745 4.218483 3.560800 1.090713 2.764722 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724992 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809888 3.776404 39 H 3.791605 3.890056 2.135245 3.685005 4.987907 40 H 5.161689 5.108049 3.433496 5.622494 6.488387 41 H 5.656749 5.729913 3.432546 5.424408 7.066553 42 H 5.137993 2.884323 3.975810 6.451917 5.663327 43 H 4.967850 5.528448 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021397 45 H 6.385710 6.901384 8.648659 6.959653 4.881138 46 H 4.594427 5.280538 6.270742 4.645625 3.732075 47 H 8.330914 8.756765 10.470229 8.705883 6.895192 48 H 7.071353 7.565056 8.629147 7.012046 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833177 4.349132 6.862221 4.599582 5.043261 22 C 6.704692 7.352601 1.374930 8.057041 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852174 1.474276 9.311259 9.223083 25 C 4.978980 4.408324 7.282294 5.663761 5.153866 26 C 9.169275 9.210807 2.517325 10.538454 10.578888 27 C 8.163119 7.639643 2.491490 9.469031 9.013872 28 C 10.367618 10.208163 3.789811 11.729841 11.589799 29 C 9.485678 8.809732 3.773640 10.775160 10.174502 30 C 10.517383 10.035921 4.287102 11.845266 11.413815 31 C 11.864771 11.255446 5.718507 13.178617 12.624202 32 H 2.750897 3.876257 4.322156 3.984880 4.845093 33 H 4.150763 4.513165 3.659598 5.485802 5.770649 34 H 2.899228 4.129368 4.836613 4.174890 5.123203 35 H 4.565010 3.869970 4.131132 5.585957 5.018159 36 H 3.362843 3.040207 5.372689 4.148718 3.879367 37 H 4.544097 4.663769 4.312589 5.509216 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758633 4.831673 7.139724 4.450820 5.403220 43 H 7.626686 8.394308 2.219661 8.967367 9.645774 44 H 5.869244 4.967886 7.983632 6.454358 5.624058 45 H 9.290051 9.599450 2.749768 10.661457 10.941698 46 H 7.407745 6.687142 2.681326 8.668650 8.049174 47 H 11.295236 11.234984 4.663497 12.666218 12.615498 48 H 9.825481 8.892481 4.640288 11.060887 10.224638 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130310 8.900369 0.000000 24 C 7.839766 2.544290 9.852857 0.000000 25 C 2.099300 7.726478 5.714977 7.955405 0.000000 26 C 8.875191 3.033594 11.155466 1.407359 9.061691 27 C 8.005759 3.787587 9.819185 1.406742 7.766120 28 C 9.906624 4.420053 12.263451 2.432184 9.877015 29 C 9.132860 4.971544 11.056246 2.432801 8.698227 30 C 10.030214 5.233262 12.225950 2.812984 9.717301 31 C 11.251802 6.640946 13.499041 4.244403 10.786708 32 H 4.990050 4.226806 4.861769 5.705606 6.084204 33 H 3.204178 3.880208 6.150010 4.680588 3.884508 34 H 2.654903 4.680619 5.113580 6.093706 4.152868 35 H 6.456105 4.891783 5.747508 4.941338 6.583142 36 H 6.208142 5.794540 4.340701 6.430783 6.653404 37 H 7.054752 4.629004 5.956885 5.383525 7.647210 38 H 3.701921 5.725665 5.151949 5.657167 3.169139 39 H 4.719677 7.344114 3.376254 7.485186 4.333123 40 H 5.114509 8.551394 2.165327 10.020870 6.413971 41 H 5.820787 9.491719 2.147167 9.899291 5.615323 42 H 1.080709 7.015496 5.214592 8.233779 3.158159 43 H 7.691475 1.079839 9.873627 2.951798 8.542232 44 H 3.144191 8.541930 6.317292 8.514287 1.081201 45 H 9.025835 2.735239 11.396486 2.167969 9.439382 46 H 7.414957 4.055582 8.920458 2.150531 7.071623 47 H 10.751761 5.077399 13.250591 3.414141 10.781622 48 H 9.458799 5.912897 11.210289 3.415039 8.798293 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420740 33 H 5.753157 5.001371 6.857109 6.237595 7.073166 34 H 7.118003 6.557232 8.337221 7.862509 8.673860 35 H 6.287007 4.730653 7.231968 5.922387 7.082210 36 H 7.731969 6.402567 8.796780 7.649081 8.767491 37 H 6.554495 5.575749 7.657485 6.834758 7.786498 38 H 6.978261 5.316512 7.832702 6.389649 7.582390 39 H 8.873337 7.093609 9.763106 8.171221 9.456940 40 H 11.189114 10.287418 12.429446 11.621093 12.635042 41 H 11.280722 9.560062 12.219477 10.643703 11.936061 42 H 9.201896 8.559994 10.313890 9.743636 10.567771 43 H 2.922726 4.331396 4.262083 5.333496 5.311484 44 H 9.617358 8.175411 10.319332 8.984273 10.033926 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391510 3.253421 0.000000 34 H 10.035054 2.624602 1.777895 0.000000 35 H 8.327128 3.063754 4.293682 4.776393 0.000000 36 H 10.051183 2.499672 4.737257 4.548961 1.775327 37 H 9.100359 2.477620 4.869489 4.902228 1.773601 38 H 8.749114 4.050800 2.623461 3.475720 3.515341 39 H 10.607602 4.338711 4.556628 4.591119 3.577912 40 H 13.995231 4.506993 6.160088 4.655284 6.451550 41 H 13.084065 5.825244 6.625251 6.122083 5.582198 42 H 11.835782 4.954636 3.585174 2.555093 6.888363 43 H 6.648647 5.159467 4.729089 5.471396 5.943889 44 H 11.004850 7.017024 4.781385 5.205468 7.182834 45 H 4.589039 6.864612 5.936750 7.126594 6.755723 46 H 4.603403 5.596524 4.538569 6.066300 3.864366 47 H 2.682275 8.978471 7.732635 9.167376 8.253993 48 H 2.681948 8.070714 6.738300 8.390504 6.131561 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206399 4.744478 2.431735 0.000000 40 H 4.945104 6.147860 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468385 7.230284 4.530650 5.379822 4.749971 43 H 6.824720 5.582050 6.726630 8.407054 9.393810 44 H 7.344636 8.397323 3.695711 4.728298 7.239856 45 H 8.044822 6.774720 7.494896 9.373496 11.223226 46 H 5.568656 4.953017 4.426581 6.084765 9.539661 47 H 9.784076 8.576071 8.855129 10.816776 13.327649 48 H 7.891421 7.240284 6.482589 8.147995 11.964924 41 42 43 44 45 41 H 0.000000 42 H 6.270197 0.000000 43 H 10.538549 7.691858 0.000000 44 H 5.900399 4.174195 9.359143 0.000000 45 H 11.714874 9.230561 2.256950 10.077089 0.000000 46 H 8.548107 8.031526 4.806125 7.457703 4.302994 47 H 13.267250 11.111918 4.707956 11.229758 2.452758 48 H 10.590156 10.157904 6.355352 8.966748 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365946436 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3.89D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2055 88. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 3314 2887. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003407 -0.000002403 2 9 0.000000436 -0.000002916 -0.000000852 3 9 -0.000000105 0.000000852 -0.000000227 4 8 -0.000000281 0.000001587 0.000000633 5 7 -0.000000159 -0.000001314 0.000003221 6 7 0.000000192 -0.000000120 -0.000001511 7 7 -0.000000549 0.000000167 0.000004321 8 7 -0.000000498 -0.000001413 0.000005830 9 7 -0.000000434 0.000003539 0.000000023 10 6 -0.000000002 -0.000000051 0.000000146 11 6 0.000000240 -0.000000473 -0.000001848 12 6 0.000000002 -0.000001524 0.000001478 13 6 -0.000000060 0.000000162 -0.000000009 14 6 0.000000217 0.000001117 -0.000003200 15 6 0.000000347 -0.000001131 -0.000001877 16 6 0.000000235 -0.000001247 -0.000000433 17 6 -0.000000256 0.000001854 0.000000399 18 6 0.000000330 -0.000001058 -0.000001649 19 6 0.000000206 -0.000001065 -0.000000509 20 6 -0.000000288 0.000002121 0.000000290 21 6 -0.000000063 -0.000002486 0.000004310 22 6 0.000000589 -0.000002860 -0.000002171 23 6 -0.000000054 0.000000648 -0.000000151 24 6 0.000000143 -0.000000104 -0.000001318 25 6 -0.000000643 0.000000082 0.000005734 26 6 0.000000280 -0.000000978 -0.000001519 27 6 -0.000000138 0.000001739 -0.000000755 28 6 0.000000130 -0.000000067 -0.000001125 29 6 -0.000000334 0.000002679 -0.000000427 30 6 -0.000000162 0.000001792 -0.000000607 31 6 -0.000000264 0.000002759 -0.000000288 32 1 0.000000470 -0.000001643 -0.000002366 33 1 0.000000007 -0.000001682 0.000001586 34 1 0.000000266 -0.000002931 0.000000997 35 1 0.000000027 0.000002283 -0.000002761 36 1 0.000000170 0.000001551 -0.000003255 37 1 0.000000413 0.000000741 -0.000004565 38 1 -0.000000404 0.000001639 0.000001974 39 1 -0.000000449 0.000002992 0.000000709 40 1 0.000000365 -0.000002212 -0.000000880 41 1 -0.000000494 0.000003428 0.000000583 42 1 0.000000003 -0.000003668 0.000003919 43 1 0.000000734 -0.000003882 -0.000002347 44 1 -0.000000886 0.000001099 0.000006772 45 1 0.000000518 -0.000002381 -0.000001950 46 1 -0.000000222 0.000002416 -0.000000595 47 1 0.000000242 -0.000000734 -0.000001334 48 1 -0.000000506 0.000004099 0.000000005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006772 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000023 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= -3.37D-11 DEPred=-2.93D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00039 0.00238 0.00284 0.00309 0.00529 Eigenvalues --- 0.00711 0.00964 0.01415 0.01440 0.01477 Eigenvalues --- 0.01741 0.01769 0.01950 0.02006 0.02026 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02132 Eigenvalues --- 0.02144 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02264 0.02405 Eigenvalues --- 0.02445 0.02671 0.02916 0.03784 0.04492 Eigenvalues --- 0.04812 0.04918 0.05319 0.05504 0.05597 Eigenvalues --- 0.05624 0.05843 0.05949 0.06576 0.07204 Eigenvalues --- 0.07939 0.08300 0.08405 0.09411 0.12638 Eigenvalues --- 0.14202 0.14941 0.15677 0.15982 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16014 0.16038 Eigenvalues --- 0.16056 0.16071 0.16164 0.16334 0.17256 Eigenvalues --- 0.17827 0.18864 0.19421 0.20256 0.21972 Eigenvalues --- 0.22442 0.22755 0.23020 0.23984 0.23997 Eigenvalues --- 0.24197 0.24415 0.24887 0.24993 0.25042 Eigenvalues --- 0.25111 0.25608 0.25793 0.26138 0.26417 Eigenvalues --- 0.27305 0.28435 0.28660 0.28942 0.30713 Eigenvalues --- 0.31031 0.31796 0.33351 0.34348 0.34441 Eigenvalues --- 0.34550 0.34675 0.34722 0.34860 0.35160 Eigenvalues --- 0.35332 0.35436 0.35468 0.35538 0.35621 Eigenvalues --- 0.35665 0.35684 0.35742 0.35960 0.36150 Eigenvalues --- 0.36342 0.40743 0.41202 0.41383 0.41758 Eigenvalues --- 0.42196 0.42581 0.44044 0.44391 0.45332 Eigenvalues --- 0.45720 0.46224 0.46374 0.46888 0.47122 Eigenvalues --- 0.47198 0.48326 0.49030 0.49817 0.50832 Eigenvalues --- 0.51214 0.53059 0.53729 0.55123 0.59638 Eigenvalues --- 0.62495 0.63714 1.25497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-8.91554255D-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: 0.67816 0.32184 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 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D80 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D81 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D82 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D83 3.13295 -0.00000 -0.00000 0.00000 0.00000 3.13295 D84 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D85 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 0.00000 0.00000 -0.00000 0.00000 -3.14063 D87 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D88 -0.00011 -0.00000 0.00000 -0.00000 0.00000 -0.00011 D89 -3.09576 0.00000 0.00002 -0.00000 0.00002 -3.09574 D90 0.04634 0.00000 0.00002 0.00000 0.00002 0.04636 D91 0.04695 0.00000 0.00002 0.00000 0.00002 0.04697 D92 -3.09414 0.00000 0.00002 0.00000 0.00002 -3.09411 D93 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 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3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-6.690688D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778967 2.571634 2 9 0 -3.577952 -1.141528 1.742139 3 9 0 -7.049224 -1.128228 -1.422027 4 8 0 -0.882560 0.275579 -1.278999 5 7 0 -2.123221 2.064602 0.713487 6 7 0 1.551767 -1.020311 0.239909 7 7 0 -1.800097 2.771365 -0.406086 8 7 0 -3.448390 3.818615 0.736210 9 7 0 8.669027 0.995252 -1.657403 10 6 0 -1.573941 -0.217080 -0.145679 11 6 0 -0.893070 -1.575055 0.259514 12 6 0 -1.444153 0.809582 1.015616 13 6 0 -3.058589 -0.466747 -0.481632 14 6 0 -0.817746 -2.545991 -0.933339 15 6 0 0.480078 -1.401029 0.869806 16 6 0 -3.987632 -0.912015 0.464220 17 6 0 -3.547643 -0.258115 -1.777350 18 6 0 2.666311 -0.991907 1.061879 19 6 0 -5.327000 -1.141926 0.182986 20 6 0 -4.884462 -0.474670 -2.111950 21 6 0 -3.106099 2.705560 1.374897 22 6 0 2.426610 -1.372707 2.361096 23 6 0 -5.751807 -0.913176 -1.120122 24 6 0 3.961477 -0.571614 0.496734 25 6 0 -2.626067 3.808180 -0.345818 26 6 0 5.140298 -0.573765 1.265520 27 6 0 4.034162 -0.154682 -0.844836 28 6 0 6.350459 -0.172467 0.718015 29 6 0 5.239564 0.248590 -1.403866 30 6 0 6.409260 0.243010 -0.624702 31 6 0 7.655315 0.657675 -1.194231 32 1 0 -1.532361 -2.017112 1.027986 33 1 0 -0.385847 1.023952 1.176971 34 1 0 -1.875800 0.421031 1.936863 35 1 0 -0.169074 -2.144325 -1.712789 36 1 0 -1.810880 -2.717469 -1.355349 37 1 0 -0.414382 -3.507626 -0.605136 38 1 0 -1.073537 1.232820 -1.346125 39 1 0 -2.850974 0.076222 -2.536225 40 1 0 -6.007232 -1.485302 0.952574 41 1 0 -5.250236 -0.309646 -3.118748 42 1 0 -3.528013 2.336166 2.298731 43 1 0 3.116162 -1.435538 3.189723 44 1 0 -2.627393 4.577366 -1.105651 45 1 0 5.118956 -0.893920 2.301296 46 1 0 3.130180 -0.150631 -1.441437 47 1 0 7.251171 -0.179663 1.321745 48 1 0 5.281551 0.568460 -2.439271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466812 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664951 4.289592 6.326047 0.000000 5 N 5.154165 3.667920 6.246606 2.951244 0.000000 6 N 2.575284 5.346532 8.760749 3.148390 4.821463 7 N 6.012500 4.804828 6.617575 2.798714 1.362852 8 N 7.242322 5.062776 6.488085 4.816394 2.198443 9 N 9.384058 12.888414 15.862786 9.586132 11.101227 10 C 3.910523 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741723 2.981236 6.412023 2.421942 1.458592 13 C 5.065704 2.381224 4.152959 2.433504 2.951432 14 C 3.921361 4.092607 6.409383 2.843402 5.066938 15 C 1.766359 4.158836 7.875107 3.047156 4.337304 16 C 5.270369 1.361466 3.602502 3.753753 3.521138 17 C 6.310495 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282990 10.028958 4.436295 5.692385 19 C 6.574147 2.343101 2.354211 4.888738 4.563710 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043649 3.893276 6.170004 4.229905 1.346974 22 C 1.723820 6.040805 10.206039 5.188232 5.935544 23 C 7.539404 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662821 11.190487 5.228351 6.634770 25 C 7.157133 5.455755 6.714958 4.048446 2.101201 26 C 4.722809 8.749709 12.494591 6.593238 7.747544 27 C 5.000041 8.100036 11.141023 4.954571 6.728072 28 C 6.100675 10.028024 13.603116 7.517006 8.764003 29 C 6.319860 9.464585 12.365689 6.123457 7.873480 30 C 6.794617 10.356800 13.551636 7.321190 8.826788 31 C 8.221954 11.749285 14.814345 8.546842 10.061740 32 H 2.777719 2.336901 6.101513 3.316753 4.136232 33 H 3.335421 3.898494 7.469087 2.615066 2.077556 34 H 3.494967 2.318799 6.359769 3.368894 2.063781 35 H 4.400179 4.956065 6.960853 2.559917 5.236466 36 H 4.789075 3.898790 5.474521 3.134636 5.219755 37 H 3.803971 4.595247 7.095772 3.871166 5.975669 38 H 5.272433 4.631090 6.425663 0.978411 2.456765 39 H 6.527215 4.507307 4.507487 2.344144 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267307 41 H 8.409397 5.207377 2.604860 4.775328 5.486464 42 H 5.952779 3.522307 6.184254 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235958 6.770071 44 H 8.088956 6.459042 7.225405 4.645413 3.142838 45 H 4.451579 8.718382 12.727241 7.085509 7.982677 46 H 4.934780 7.491066 10.226258 4.038580 6.095013 47 H 6.796706 10.879882 14.592099 8.551532 9.658464 48 H 7.142980 9.944800 12.488456 6.279194 8.185901 6 7 8 9 10 6 N 0.000000 7 N 5.101873 0.000000 8 N 6.975893 2.262398 0.000000 9 N 7.636601 10.692189 12.670144 0.000000 10 C 3.250216 3.008282 4.536311 10.424655 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595242 2.448780 3.626198 10.462117 1.555470 13 C 4.699195 3.474893 4.472070 11.876735 1.542523 14 C 3.052671 5.432981 7.086317 10.152021 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544996 4.371502 4.769028 12.974204 2.584728 17 C 5.536629 3.756599 4.790362 12.281382 2.561159 18 C 1.385154 6.022121 7.786960 6.883014 4.476415 19 C 6.880077 5.300934 5.333123 14.277371 3.879280 20 C 6.874154 4.791662 5.348515 13.640540 3.859031 21 C 6.071740 2.209496 1.328148 12.278989 3.633384 22 C 2.321416 6.534194 8.006604 7.792517 4.860433 23 C 7.429896 5.449927 5.580461 14.556484 4.346108 24 C 2.464546 6.722077 8.616123 5.408919 5.583837 25 C 6.411840 1.326968 1.359084 11.713751 4.165302 26 C 3.758835 7.883733 9.661198 4.843265 6.870205 27 C 2.843988 6.541622 8.618316 4.844026 5.651861 28 C 4.896414 8.738496 10.580477 3.518798 7.971453 29 C 4.232251 7.544321 9.633563 3.518949 6.944331 30 C 5.093012 8.592666 10.574039 2.595936 8.010783 31 C 6.490431 9.720786 11.705145 1.164516 9.329728 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968407 2.749477 4.169362 9.488163 2.168208 34 H 4.087216 3.319520 3.931690 11.155351 2.198928 35 H 2.835089 5.341509 7.232439 9.379341 2.853728 36 H 4.090549 5.570325 7.055243 11.122229 2.787721 37 H 3.281247 6.433161 8.042277 10.192717 3.519002 38 H 3.805827 1.943883 4.081957 9.750430 1.947738 39 H 5.319157 3.592441 5.007120 11.589968 2.726087 40 H 7.606745 6.137195 5.892879 15.111508 4.740107 41 H 7.619243 5.362334 5.928734 14.056463 4.728937 42 H 6.427196 3.239001 2.155334 12.892510 4.038886 43 H 3.364692 7.402531 8.758949 7.761294 5.882738 44 H 7.114063 2.106050 2.154574 11.863602 5.001801 45 H 4.121909 8.284777 9.902369 5.642984 7.158259 46 H 2.464681 5.823886 7.985903 5.660257 4.879770 47 H 5.861763 9.675712 11.437206 3.502294 8.946358 48 H 4.859371 7.690017 9.841700 3.502637 7.271547 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675933 6.176026 5.475387 22 C 3.934193 4.642791 6.244140 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603371 7.088689 5.365094 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198078 6.732837 8.383659 6.650034 4.749590 27 C 5.245442 5.865408 7.108897 5.409917 4.138223 28 C 7.392306 7.861867 9.489780 7.729408 5.999481 29 C 6.610727 7.130264 8.379831 6.687457 5.526620 30 C 7.577020 8.042869 9.495493 7.752639 6.331794 31 C 8.953957 9.365192 10.796289 9.062247 7.744839 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752509 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161689 5.108049 3.433496 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137995 2.884323 3.975815 6.451921 5.663325 43 H 4.967850 5.528451 7.248790 5.805892 3.511715 44 H 6.536347 4.482859 5.100823 7.351647 7.021397 45 H 6.385709 6.901398 8.648665 6.959644 4.881138 46 H 4.594427 5.280496 6.270727 4.645647 3.732074 47 H 8.330913 8.756767 10.470231 8.705879 6.895192 48 H 7.071353 7.565016 8.629133 7.012065 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833181 4.349137 6.862213 4.599587 5.043266 22 C 6.704691 7.352602 1.374930 8.057040 8.617795 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956460 7.852173 1.474276 9.311256 9.223082 25 C 4.978982 4.408327 7.282288 5.663764 5.153870 26 C 9.169275 9.210810 2.517325 10.538454 10.578891 27 C 8.163109 7.639637 2.491490 9.469024 9.013868 28 C 10.367616 10.208164 3.789811 11.729840 11.589800 29 C 9.485668 8.809725 3.773640 10.775152 10.174497 30 C 10.517376 10.035918 4.287102 11.845261 11.413813 31 C 11.864763 11.255442 5.718507 13.178611 12.624200 32 H 2.750896 3.876254 4.322157 3.984879 4.845091 33 H 4.150763 4.513165 3.659591 5.485802 5.770650 34 H 2.899228 4.129368 4.836607 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585962 5.018163 36 H 3.362848 3.040206 5.372690 4.148724 3.879368 37 H 4.544099 4.663769 4.312592 5.509218 5.608112 38 H 4.045938 2.920624 4.973365 5.105834 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758638 4.831679 7.139715 4.450827 5.403227 43 H 7.626685 8.394310 2.219661 8.967366 9.645775 44 H 5.869246 4.967888 7.983626 6.454360 5.624061 45 H 9.290055 9.599456 2.749768 10.661461 10.941704 46 H 7.407732 6.687131 2.681326 8.668639 8.049166 47 H 11.295237 11.234987 4.663498 12.666219 12.615501 48 H 9.825468 8.892471 4.640288 11.060877 10.224630 21 22 23 24 25 21 C 0.000000 22 C 6.943754 0.000000 23 C 5.130316 8.900369 0.000000 24 C 7.839749 2.544290 9.852856 0.000000 25 C 2.099300 7.726482 5.714980 7.955389 0.000000 26 C 8.875191 3.033595 11.155468 1.407359 9.061693 27 C 8.005718 3.787586 9.819180 1.406742 7.766076 28 C 9.906615 4.420054 12.263452 2.432184 9.877009 29 C 9.132815 4.971544 11.056240 2.432801 8.698178 30 C 10.030185 5.233262 12.225947 2.812984 9.717271 31 C 11.251768 6.640946 13.499037 4.244403 10.786673 32 H 4.990053 4.226806 4.861767 5.705606 6.084206 33 H 3.204177 3.880212 6.150010 4.680575 3.884507 34 H 2.654904 4.680620 5.113579 6.093695 4.152868 35 H 6.456106 4.891780 5.747512 4.941341 6.583141 36 H 6.208146 5.794539 4.340704 6.430786 6.653404 37 H 7.054754 4.629001 5.956887 5.383532 7.647210 38 H 3.701922 5.725670 5.151950 5.657161 3.169139 39 H 4.719681 7.344116 3.376254 7.485186 4.333126 40 H 5.114514 8.551392 2.165327 10.020866 6.413973 41 H 5.820793 9.491720 2.147166 9.899292 5.615327 42 H 1.080709 7.015495 5.214599 8.233762 3.158159 43 H 7.691476 1.079839 9.873627 2.951798 8.542237 44 H 3.144191 8.541935 6.317295 8.514272 1.081201 45 H 9.025852 2.735240 11.396490 2.167969 9.439404 46 H 7.414900 4.055581 8.920450 2.150531 7.071559 47 H 10.751761 5.077400 13.250592 3.414141 10.781627 48 H 9.458739 5.912896 11.210280 3.415039 8.798224 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753158 5.001336 6.857104 6.237560 7.073145 34 H 7.118003 6.557206 8.337216 7.862481 8.673842 35 H 6.287004 4.730667 7.231966 5.922401 7.082216 36 H 7.731966 6.402579 8.796779 7.649093 8.767496 37 H 6.554492 5.575772 7.657485 6.834781 7.786511 38 H 6.978266 5.316488 7.832702 6.389624 7.582377 39 H 8.873341 7.093603 9.763108 8.171215 9.456938 40 H 11.189114 10.287411 12.429444 11.621084 12.635036 41 H 11.280725 9.560059 12.219480 10.643700 11.936061 42 H 9.201894 8.559955 10.313879 9.743593 10.567742 43 H 2.922728 4.331395 4.262085 5.333496 5.311484 44 H 9.617361 8.175366 10.319326 8.984222 10.033895 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391487 3.253423 0.000000 34 H 10.035034 2.624604 1.777895 0.000000 35 H 8.327135 3.063753 4.293680 4.776393 0.000000 36 H 10.051190 2.499672 4.737256 4.548962 1.775327 37 H 9.100372 2.477619 4.869488 4.902229 1.773601 38 H 8.749099 4.050800 2.623462 3.475720 3.515339 39 H 10.607598 4.338709 4.556629 4.591119 3.577913 40 H 13.995225 4.506993 6.160087 4.655283 6.451555 41 H 13.084064 5.825241 6.625251 6.122083 5.582202 42 H 11.835749 4.954640 3.585172 2.555093 6.888365 43 H 6.648647 5.159466 4.729094 5.471398 5.943886 44 H 11.004813 7.017025 4.781385 5.205468 7.182832 45 H 4.589039 6.864612 5.936767 7.126607 6.755713 46 H 4.603403 5.596525 4.538519 6.066263 3.864392 47 H 2.682276 8.978471 7.732638 9.167377 8.253988 48 H 2.681948 8.070715 6.738255 8.390468 6.131581 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206395 4.744476 2.431736 0.000000 40 H 4.945110 6.147864 6.083876 4.957019 0.000000 41 H 4.553719 6.319083 4.792307 2.498937 4.304749 42 H 6.468391 7.230287 4.530651 5.379827 4.749978 43 H 6.824718 5.582046 6.726636 8.407057 9.393808 44 H 7.344635 8.397323 3.695711 4.728301 7.239858 45 H 8.044813 6.774706 7.494910 9.373504 11.223228 46 H 5.568676 4.953053 4.426541 6.084754 9.539651 47 H 9.784072 8.576066 8.855134 10.816780 13.327649 48 H 7.891438 7.240316 6.482553 8.147984 11.964914 41 42 43 44 45 41 H 0.000000 42 H 6.270203 0.000000 43 H 10.538550 7.691858 0.000000 44 H 5.900402 4.174195 9.359149 0.000000 45 H 11.714879 9.230577 2.256953 10.077112 0.000000 46 H 8.548101 8.031473 4.806124 7.457637 4.302994 47 H 13.267254 11.111917 4.707958 11.229764 2.452758 48 H 10.590150 10.157847 6.355352 8.966675 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690225 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368669958 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3.33D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 1349 325. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000690 -0.000003395 -0.000002430 2 9 0.000000477 -0.000002930 -0.000000755 3 9 -0.000000034 0.000000867 -0.000000209 4 8 -0.000000272 0.000001592 0.000000684 5 7 -0.000000213 -0.000001184 0.000003226 6 7 0.000000197 -0.000000097 -0.000001537 7 7 -0.000000513 0.000000365 0.000004184 8 7 -0.000000541 -0.000001580 0.000006046 9 7 -0.000000488 0.000003511 0.000000045 10 6 -0.000000017 -0.000000054 0.000000039 11 6 0.000000309 -0.000000558 -0.000001898 12 6 0.000000051 -0.000001690 0.000001464 13 6 0.000000045 0.000000193 0.000000017 14 6 0.000000207 0.000001149 -0.000003177 15 6 0.000000308 -0.000001122 -0.000001814 16 6 0.000000158 -0.000001235 -0.000000505 17 6 -0.000000278 0.000001872 0.000000362 18 6 0.000000306 -0.000001072 -0.000001683 19 6 0.000000163 -0.000001066 -0.000000557 20 6 -0.000000300 0.000002110 0.000000323 21 6 -0.000000275 -0.000002336 0.000004381 22 6 0.000000609 -0.000002837 -0.000002138 23 6 -0.000000100 0.000000622 -0.000000143 24 6 0.000000174 -0.000000101 -0.000001302 25 6 -0.000000468 -0.000000093 0.000005604 26 6 0.000000236 -0.000000973 -0.000001522 27 6 -0.000000140 0.000001717 -0.000000720 28 6 0.000000138 -0.000000029 -0.000001183 29 6 -0.000000294 0.000002669 -0.000000429 30 6 -0.000000181 0.000001774 -0.000000599 31 6 -0.000000191 0.000002794 -0.000000311 32 1 0.000000459 -0.000001650 -0.000002342 33 1 0.000000050 -0.000001682 0.000001573 34 1 0.000000244 -0.000002928 0.000001029 35 1 0.000000017 0.000002277 -0.000002748 36 1 0.000000167 0.000001548 -0.000003264 37 1 0.000000415 0.000000735 -0.000004568 38 1 -0.000000437 0.000001645 0.000001996 39 1 -0.000000451 0.000003002 0.000000705 40 1 0.000000377 -0.000002211 -0.000000888 41 1 -0.000000481 0.000003430 0.000000592 42 1 0.000000043 -0.000003650 0.000003863 43 1 0.000000746 -0.000003885 -0.000002340 44 1 -0.000000901 0.000001110 0.000006793 45 1 0.000000486 -0.000002377 -0.000001933 46 1 -0.000000240 0.000002396 -0.000000613 47 1 0.000000244 -0.000000716 -0.000001330 48 1 -0.000000497 0.000004075 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006793 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000164 RMS 0.000000026 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= -2.27D-11 DEPred=-6.69D-12 R= 3.40D+00 Trust test= 3.40D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00238 0.00293 0.00327 0.00535 Eigenvalues --- 0.00707 0.00963 0.01419 0.01440 0.01475 Eigenvalues --- 0.01741 0.01764 0.01950 0.02006 0.02026 Eigenvalues --- 0.02081 0.02089 0.02106 0.02123 0.02131 Eigenvalues --- 0.02144 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02264 0.02408 Eigenvalues --- 0.02445 0.02675 0.02917 0.03779 0.04648 Eigenvalues --- 0.04821 0.04957 0.05328 0.05506 0.05622 Eigenvalues --- 0.05637 0.05861 0.05951 0.06589 0.07242 Eigenvalues --- 0.07922 0.08317 0.08407 0.09414 0.12667 Eigenvalues --- 0.14274 0.15005 0.15764 0.15983 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16014 0.16038 Eigenvalues --- 0.16053 0.16076 0.16164 0.16376 0.17284 Eigenvalues --- 0.17816 0.18832 0.19565 0.20282 0.21985 Eigenvalues --- 0.22446 0.22765 0.23066 0.24008 0.24022 Eigenvalues --- 0.24205 0.24422 0.24880 0.24992 0.25047 Eigenvalues --- 0.25125 0.25612 0.25798 0.26145 0.26457 Eigenvalues --- 0.27405 0.28430 0.28676 0.28985 0.30792 Eigenvalues --- 0.31139 0.31821 0.33094 0.34370 0.34440 Eigenvalues --- 0.34550 0.34669 0.34726 0.34873 0.35161 Eigenvalues --- 0.35364 0.35437 0.35473 0.35538 0.35624 Eigenvalues --- 0.35665 0.35688 0.35736 0.35959 0.36150 Eigenvalues --- 0.36266 0.40785 0.41222 0.41382 0.41777 Eigenvalues --- 0.42208 0.42597 0.44071 0.44472 0.45332 Eigenvalues --- 0.45745 0.46235 0.46379 0.46877 0.47124 Eigenvalues --- 0.47202 0.48352 0.49030 0.49775 0.50929 Eigenvalues --- 0.51236 0.53143 0.53737 0.55100 0.59567 Eigenvalues --- 0.62382 0.63804 1.25638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-8.59880686D-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: 0.53711 0.46289 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000934 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 -0.00000 2.65839 R48 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 -0.00000 0.00000 0.00000 2.65593 R50 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R51 2.70499 0.00000 -0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 -0.00000 0.00000 1.55801 A2 1.87548 -0.00000 -0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 0.00000 -0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 0.00000 1.93043 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 -0.00000 0.00000 0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 -0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 -0.00000 0.00000 -0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 -0.00000 0.00000 1.86900 A21 1.95457 0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 -0.00000 -0.00000 0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 -0.00000 0.00000 1.90629 A27 2.14551 0.00000 -0.00000 0.00000 0.00000 2.14551 A28 2.11001 -0.00000 0.00000 -0.00000 0.00000 2.11001 A29 2.02766 -0.00000 -0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 -0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 -0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 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0.00000 1.92913 A55 2.14359 0.00000 -0.00000 0.00000 -0.00000 2.14359 A56 2.21045 0.00000 0.00000 -0.00000 0.00000 2.21045 A57 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 -0.00000 0.00000 -0.00000 2.10392 A59 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25221 A60 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A61 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 -0.00000 -0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A64 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A65 2.06932 0.00000 -0.00000 0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 -0.00000 0.00000 2.00289 A67 2.12317 0.00000 -0.00000 0.00000 0.00000 2.12317 A68 2.15712 -0.00000 -0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10106 -0.00000 -0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 0.00000 2.11165 A73 2.07520 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.208272D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778959 2.571634 2 9 0 -3.577953 -1.141532 1.742136 3 9 0 -7.049222 -1.128229 -1.422032 4 8 0 -0.882560 0.275585 -1.278996 5 7 0 -2.123226 2.064602 0.713492 6 7 0 1.551768 -1.020310 0.239907 7 7 0 -1.800101 2.771368 -0.406078 8 7 0 -3.448399 3.818611 0.736218 9 7 0 8.669032 0.995239 -1.657406 10 6 0 -1.573941 -0.217077 -0.145678 11 6 0 -0.893069 -1.575053 0.259512 12 6 0 -1.444155 0.809582 1.015619 13 6 0 -3.058588 -0.466745 -0.481633 14 6 0 -0.817744 -2.545986 -0.933342 15 6 0 0.480079 -1.401026 0.869805 16 6 0 -3.987632 -0.912017 0.464218 17 6 0 -3.547642 -0.258111 -1.777351 18 6 0 2.666312 -0.991904 1.061878 19 6 0 -5.326999 -1.141929 0.182982 20 6 0 -4.884460 -0.474667 -2.111952 21 6 0 -3.106106 2.705555 1.374903 22 6 0 2.426610 -1.372701 2.361096 23 6 0 -5.751806 -0.913176 -1.120126 24 6 0 3.961478 -0.571614 0.496732 25 6 0 -2.626074 3.808181 -0.345809 26 6 0 5.140297 -0.573753 1.265523 27 6 0 4.034167 -0.154698 -0.844842 28 6 0 6.350458 -0.172458 0.718018 29 6 0 5.239570 0.248571 -1.403872 30 6 0 6.409264 0.243003 -0.624704 31 6 0 7.655320 0.657665 -1.194234 32 1 0 -1.532359 -2.017112 1.027984 33 1 0 -0.385850 1.023953 1.176975 34 1 0 -1.875802 0.421028 1.936865 35 1 0 -0.169072 -2.144319 -1.712792 36 1 0 -1.810878 -2.717465 -1.355352 37 1 0 -0.414378 -3.507622 -0.605140 38 1 0 -1.073539 1.232826 -1.346120 39 1 0 -2.850972 0.076228 -2.536225 40 1 0 -6.007231 -1.485307 0.952569 41 1 0 -5.250234 -0.309641 -3.118749 42 1 0 -3.528021 2.336158 2.298735 43 1 0 3.116162 -1.435530 3.189723 44 1 0 -2.627401 4.577368 -1.105640 45 1 0 5.118952 -0.893894 2.301303 46 1 0 3.130188 -0.150657 -1.441446 47 1 0 7.251168 -0.179643 1.321751 48 1 0 5.281560 0.568428 -2.439282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154159 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760749 3.148391 4.821467 7 N 6.012495 4.804828 6.617575 2.798714 1.362852 8 N 7.242317 5.062774 6.488081 4.816394 2.198443 9 N 9.384058 12.888418 15.862788 9.586136 11.101240 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741719 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092606 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282992 10.028958 4.436295 5.692387 19 C 6.574147 2.343101 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043644 3.893274 6.170000 4.229904 1.346974 22 C 1.723820 6.040806 10.206039 5.188230 5.935542 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190487 5.228352 6.634775 25 C 7.157128 5.455753 6.714956 4.048446 2.101200 26 C 4.722808 8.749710 12.494590 6.593236 7.747542 27 C 5.000042 8.100041 11.141025 4.954578 6.728089 28 C 6.100675 10.028025 13.603116 7.517005 8.764005 29 C 6.319860 9.464590 12.365692 6.123464 7.873498 30 C 6.794617 10.356803 13.551637 7.321193 8.826798 31 C 8.221954 11.749289 14.814347 8.546846 10.061752 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335416 3.898494 7.469087 2.615066 2.077556 34 H 3.494962 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956064 6.960851 2.559918 5.236467 36 H 4.789077 3.898789 5.474520 3.134637 5.219755 37 H 3.803976 4.595247 7.095772 3.871166 5.975670 38 H 5.272429 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878647 40 H 6.968910 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952774 3.522304 6.184250 4.903527 2.135459 43 H 2.455541 6.855152 11.166815 6.235956 6.770068 44 H 8.088950 6.459040 7.225403 4.645413 3.142838 45 H 4.451578 8.718380 12.727239 7.085504 7.982667 46 H 4.934780 7.491074 10.226261 4.038591 6.095038 47 H 6.796706 10.879881 14.592098 8.551530 9.658461 48 H 7.142981 9.944807 12.488460 6.279204 8.185925 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975898 2.262398 0.000000 9 N 7.636601 10.692203 12.670162 0.000000 10 C 3.250218 3.008283 4.536310 10.424660 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595245 2.448781 3.626198 10.462126 1.555470 13 C 4.699196 3.474893 4.472068 11.876739 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769025 12.974207 2.584728 17 C 5.536629 3.756599 4.790359 12.281384 2.561159 18 C 1.385153 6.022122 7.786964 6.883015 4.476415 19 C 6.880078 5.300934 5.333120 14.277374 3.879280 20 C 6.874154 4.791662 5.348512 13.640542 3.859031 21 C 6.071744 2.209496 1.328148 12.279005 3.633383 22 C 2.321416 6.534191 8.006602 7.792517 4.860432 23 C 7.429897 5.449927 5.580457 14.556486 4.346108 24 C 2.464546 6.722082 8.616131 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713768 4.165302 26 C 3.758835 7.883731 9.661197 4.843265 6.870204 27 C 2.843988 6.541640 8.618337 4.844026 5.651867 28 C 4.896414 8.738497 10.580481 3.518798 7.971453 29 C 4.232251 7.544340 9.633586 3.518949 6.944337 30 C 5.093013 8.592677 10.574053 2.595936 8.010787 31 C 6.490432 9.720798 11.705161 1.164516 9.329732 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968412 2.749477 4.169363 9.488173 2.168208 34 H 4.087219 3.319520 3.931690 11.155359 2.198928 35 H 2.835088 5.341511 7.232438 9.379338 2.853728 36 H 4.090548 5.570326 7.055242 11.122226 2.787722 37 H 3.281244 6.433162 8.042276 10.192711 3.519002 38 H 3.805829 1.943884 4.081957 9.750438 1.947738 39 H 5.319157 3.592442 5.007118 11.589970 2.726087 40 H 7.606746 6.137195 5.892876 15.111512 4.740107 41 H 7.619242 5.362334 5.928731 14.056464 4.728937 42 H 6.427201 3.239001 2.155334 12.892525 4.038885 43 H 3.364692 7.402528 8.758947 7.761293 5.882737 44 H 7.114067 2.106050 2.154574 11.863621 5.001801 45 H 4.121909 8.284766 9.902358 5.642984 7.158255 46 H 2.464681 5.823913 7.985932 5.660257 4.879780 47 H 5.861763 9.675709 11.437204 3.502294 8.946357 48 H 4.859371 7.690045 9.841731 3.502637 7.271556 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830302 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852930 5.853291 20 C 4.771362 4.823556 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675931 6.176024 5.475387 22 C 3.934193 4.642789 6.244139 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200569 6.560047 24 C 4.962841 5.603375 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732836 8.383658 6.650035 4.749590 27 C 5.245442 5.865421 7.108901 5.409911 4.138223 28 C 7.392306 7.861868 9.489780 7.729408 5.999481 29 C 6.610727 7.130277 8.379835 6.687451 5.526620 30 C 7.577020 8.042876 9.495496 7.752636 6.331794 31 C 8.953958 9.365200 10.796292 9.062244 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163650 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622497 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137993 2.884323 3.975812 6.451919 5.663326 43 H 4.967850 5.528449 7.248789 5.805893 3.511715 44 H 6.536347 4.482859 5.100822 7.351648 7.021397 45 H 6.385709 6.901390 8.648662 6.959648 4.881138 46 H 4.594427 5.280515 6.270734 4.645637 3.732075 47 H 8.330913 8.756765 10.470229 8.705881 6.895192 48 H 7.071354 7.565034 8.629139 7.012057 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349135 6.862216 4.599584 5.043263 22 C 6.704691 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852173 1.474276 9.311257 9.223083 25 C 4.978980 4.408325 7.282290 5.663762 5.153868 26 C 9.169275 9.210809 2.517325 10.538454 10.578890 27 C 8.163114 7.639640 2.491490 9.469027 9.013870 28 C 10.367617 10.208163 3.789811 11.729840 11.589799 29 C 9.485672 8.809728 3.773640 10.775156 10.174499 30 C 10.517379 10.035920 4.287102 11.845263 11.413814 31 C 11.864767 11.255445 5.718507 13.178614 12.624202 32 H 2.750897 3.876255 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659593 5.485802 5.770649 34 H 2.899228 4.129368 4.836609 4.174889 5.123203 35 H 4.565012 3.869972 4.131132 5.585960 5.018162 36 H 3.362847 3.040206 5.372689 4.148722 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608112 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758635 4.831676 7.139718 4.450823 5.403224 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869244 4.967887 7.983629 6.454358 5.624059 45 H 9.290053 9.599453 2.749768 10.661458 10.941701 46 H 7.407738 6.687136 2.681326 8.668645 8.049170 47 H 11.295236 11.234985 4.663498 12.666218 12.615499 48 H 9.825474 8.892476 4.640288 11.060882 10.224635 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839756 2.544290 9.852857 0.000000 25 C 2.099300 7.726480 5.714978 7.955396 0.000000 26 C 8.875190 3.033594 11.155467 1.407359 9.061691 27 C 8.005736 3.787586 9.819182 1.406742 7.766096 28 C 9.906618 4.420053 12.263451 2.432184 9.877011 29 C 9.132835 4.971544 11.056243 2.432801 8.698200 30 C 10.030198 5.233262 12.225948 2.812984 9.717284 31 C 11.251783 6.640946 13.499039 4.244403 10.786688 32 H 4.990051 4.226806 4.861768 5.705606 6.084205 33 H 3.204178 3.880210 6.150010 4.680580 3.884507 34 H 2.654903 4.680619 5.113580 6.093699 4.152868 35 H 6.456106 4.891781 5.747511 4.941340 6.583141 36 H 6.208144 5.794540 4.340703 6.430784 6.653403 37 H 7.054753 4.629003 5.956886 5.383529 7.647210 38 H 3.701922 5.725667 5.151949 5.657164 3.169139 39 H 4.719679 7.344115 3.376254 7.485186 4.333125 40 H 5.114511 8.551393 2.165327 10.020868 6.413971 41 H 5.820790 9.491719 2.147167 9.899291 5.615324 42 H 1.080709 7.015494 5.214595 8.233769 3.158159 43 H 7.691474 1.079839 9.873627 2.951798 8.542234 44 H 3.144191 8.541933 6.317293 8.514279 1.081201 45 H 9.025843 2.735239 11.396487 2.167968 9.439393 46 H 7.414926 4.055582 8.920454 2.150531 7.071589 47 H 10.751760 5.077399 13.250591 3.414141 10.781624 48 H 9.458766 5.912897 11.210285 3.415039 8.798256 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543624 8.420741 33 H 5.753156 5.001351 6.857105 6.237575 7.073154 34 H 7.118001 6.557217 8.337217 7.862493 8.673849 35 H 6.287006 4.730661 7.231967 5.922395 7.082214 36 H 7.731968 6.402574 8.796780 7.649088 8.767494 37 H 6.554494 5.575761 7.657485 6.834771 7.786505 38 H 6.978263 5.316499 7.832702 6.389635 7.582383 39 H 8.873339 7.093606 9.763108 8.171218 9.456939 40 H 11.189114 10.287414 12.429444 11.621088 12.635039 41 H 11.280724 9.560061 12.219479 10.643702 11.936061 42 H 9.201894 8.559972 10.313883 9.743612 10.567754 43 H 2.922727 4.331395 4.262084 5.333496 5.311483 44 H 9.617359 8.175387 10.319328 8.984246 10.033909 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391496 3.253422 0.000000 34 H 10.035042 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293680 4.776393 0.000000 36 H 10.051187 2.499672 4.737256 4.548962 1.775327 37 H 9.100367 2.477619 4.869489 4.902229 1.773601 38 H 8.749106 4.050800 2.623461 3.475720 3.515340 39 H 10.607600 4.338709 4.556628 4.591119 3.577913 40 H 13.995228 4.506993 6.160087 4.655283 6.451554 41 H 13.084065 5.825242 6.625251 6.122083 5.582200 42 H 11.835763 4.954638 3.585173 2.555093 6.888364 43 H 6.648647 5.159467 4.729091 5.471395 5.943887 44 H 11.004830 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864612 5.936758 7.126600 6.755718 46 H 4.603403 5.596524 4.538542 6.066280 3.864380 47 H 2.682276 8.978471 7.732636 9.167375 8.253991 48 H 2.681948 8.070715 6.738275 8.390484 6.131572 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206397 4.744477 2.431736 0.000000 40 H 4.945108 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468388 7.230286 4.530650 5.379825 4.749974 43 H 6.824719 5.582049 6.726633 8.407055 9.393809 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044817 6.774713 7.494903 9.373500 11.223226 46 H 5.568667 4.953037 4.426560 6.084759 9.539656 47 H 9.784074 8.576069 8.855131 10.816778 13.327649 48 H 7.891430 7.240302 6.482570 8.147990 11.964919 41 42 43 44 45 41 H 0.000000 42 H 6.270200 0.000000 43 H 10.538549 7.691856 0.000000 44 H 5.900400 4.174195 9.359146 0.000000 45 H 11.714876 9.230568 2.256951 10.077101 0.000000 46 H 8.548104 8.031497 4.806124 7.457668 4.302994 47 H 13.267253 11.111916 4.707956 11.229760 2.452758 48 H 10.590154 10.157873 6.355352 8.966709 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367806408 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2774. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1881. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3401 3186. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000690 -0.000003396 -0.000002432 2 9 0.000000489 -0.000002939 -0.000000703 3 9 -0.000000021 0.000000867 -0.000000205 4 8 -0.000000264 0.000001582 0.000000658 5 7 -0.000000313 -0.000001102 0.000003246 6 7 0.000000137 -0.000000107 -0.000001537 7 7 -0.000000527 0.000000507 0.000003965 8 7 -0.000000582 -0.000001662 0.000006203 9 7 -0.000000380 0.000003553 -0.000000003 10 6 0.000000021 -0.000000076 0.000000042 11 6 0.000000278 -0.000000521 -0.000001886 12 6 0.000000124 -0.000001809 0.000001513 13 6 0.000000049 0.000000207 0.000000011 14 6 0.000000216 0.000001147 -0.000003190 15 6 0.000000355 -0.000001119 -0.000001841 16 6 0.000000102 -0.000001242 -0.000000539 17 6 -0.000000306 0.000001863 0.000000330 18 6 0.000000285 -0.000001061 -0.000001685 19 6 0.000000145 -0.000001062 -0.000000572 20 6 -0.000000309 0.000002102 0.000000343 21 6 -0.000000383 -0.000002290 0.000004525 22 6 0.000000576 -0.000002885 -0.000002084 23 6 -0.000000078 0.000000636 -0.000000139 24 6 0.000000172 -0.000000097 -0.000001312 25 6 -0.000000260 -0.000000234 0.000005513 26 6 0.000000350 -0.000000969 -0.000001490 27 6 -0.000000094 0.000001764 -0.000000826 28 6 0.000000165 0.000000017 -0.000001366 29 6 -0.000000093 0.000002690 -0.000000313 30 6 -0.000000067 0.000001831 -0.000000687 31 6 -0.000000649 0.000002636 -0.000000103 32 1 0.000000457 -0.000001647 -0.000002343 33 1 0.000000041 -0.000001656 0.000001581 34 1 0.000000232 -0.000002926 0.000001037 35 1 0.000000013 0.000002275 -0.000002745 36 1 0.000000173 0.000001550 -0.000003257 37 1 0.000000410 0.000000745 -0.000004565 38 1 -0.000000430 0.000001658 0.000001998 39 1 -0.000000444 0.000002994 0.000000713 40 1 0.000000384 -0.000002206 -0.000000886 41 1 -0.000000481 0.000003428 0.000000589 42 1 0.000000063 -0.000003637 0.000003816 43 1 0.000000747 -0.000003888 -0.000002339 44 1 -0.000000912 0.000001126 0.000006780 45 1 0.000000503 -0.000002397 -0.000001937 46 1 -0.000000257 0.000002413 -0.000000599 47 1 0.000000211 -0.000000747 -0.000001329 48 1 -0.000000534 0.000004084 0.000000049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006780 RMS 0.000001853 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 0.000000051 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 DE= -2.27D-12 DEPred=-3.21D-12 R= 7.09D-01 Trust test= 7.09D-01 RLast= 2.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00240 0.00298 0.00304 0.00533 Eigenvalues --- 0.00710 0.00965 0.01420 0.01439 0.01479 Eigenvalues --- 0.01738 0.01764 0.01949 0.02006 0.02026 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02132 Eigenvalues --- 0.02144 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02264 0.02405 Eigenvalues --- 0.02445 0.02673 0.02917 0.03785 0.04465 Eigenvalues --- 0.04808 0.04913 0.05319 0.05503 0.05595 Eigenvalues --- 0.05623 0.05837 0.05944 0.06583 0.07213 Eigenvalues --- 0.07935 0.08299 0.08404 0.09411 0.12638 Eigenvalues --- 0.14122 0.14914 0.15645 0.15982 0.16001 Eigenvalues --- 0.16002 0.16003 0.16005 0.16014 0.16037 Eigenvalues --- 0.16055 0.16070 0.16162 0.16341 0.17247 Eigenvalues --- 0.17819 0.18840 0.19442 0.20237 0.21969 Eigenvalues --- 0.22444 0.22754 0.23018 0.23983 0.24002 Eigenvalues --- 0.24183 0.24416 0.24873 0.24989 0.25009 Eigenvalues --- 0.25111 0.25603 0.25787 0.26139 0.26444 Eigenvalues --- 0.27332 0.28485 0.28651 0.28933 0.30760 Eigenvalues --- 0.31004 0.31763 0.33200 0.34379 0.34442 Eigenvalues --- 0.34550 0.34677 0.34725 0.34865 0.35164 Eigenvalues --- 0.35358 0.35436 0.35463 0.35538 0.35617 Eigenvalues --- 0.35661 0.35684 0.35715 0.35960 0.36144 Eigenvalues --- 0.36280 0.40674 0.41114 0.41376 0.41796 Eigenvalues --- 0.42220 0.42588 0.44056 0.44431 0.45296 Eigenvalues --- 0.45691 0.46211 0.46364 0.46870 0.47123 Eigenvalues --- 0.47189 0.48315 0.49044 0.49733 0.50754 Eigenvalues --- 0.51242 0.53152 0.53707 0.55147 0.59654 Eigenvalues --- 0.62425 0.63689 1.25456 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.01796468D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43862 0.56138 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.639645D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778962 2.571634 2 9 0 -3.577952 -1.141528 1.742138 3 9 0 -7.049223 -1.128228 -1.422029 4 8 0 -0.882561 0.275582 -1.278998 5 7 0 -2.123224 2.064602 0.713489 6 7 0 1.551768 -1.020310 0.239907 7 7 0 -1.800101 2.771367 -0.406083 8 7 0 -3.448397 3.818612 0.736215 9 7 0 8.669030 0.995244 -1.657403 10 6 0 -1.573941 -0.217078 -0.145679 11 6 0 -0.893069 -1.575054 0.259512 12 6 0 -1.444153 0.809582 1.015617 13 6 0 -3.058588 -0.466746 -0.481633 14 6 0 -0.817745 -2.545988 -0.933341 15 6 0 0.480079 -1.401027 0.869805 16 6 0 -3.987632 -0.912015 0.464219 17 6 0 -3.547643 -0.258114 -1.777351 18 6 0 2.666312 -0.991905 1.061878 19 6 0 -5.326999 -1.141926 0.182984 20 6 0 -4.884461 -0.474669 -2.111950 21 6 0 -3.106103 2.705556 1.374901 22 6 0 2.426610 -1.372702 2.361096 23 6 0 -5.751807 -0.913176 -1.120124 24 6 0 3.961478 -0.571614 0.496733 25 6 0 -2.626074 3.808179 -0.345813 26 6 0 5.140298 -0.573760 1.265522 27 6 0 4.034165 -0.154690 -0.844839 28 6 0 6.350459 -0.172463 0.718017 29 6 0 5.239568 0.248580 -1.403869 30 6 0 6.409263 0.243006 -0.624703 31 6 0 7.655319 0.657669 -1.194232 32 1 0 -1.532360 -2.017112 1.027984 33 1 0 -0.385848 1.023953 1.176971 34 1 0 -1.875799 0.421030 1.936864 35 1 0 -0.169072 -2.144322 -1.712791 36 1 0 -1.810878 -2.717467 -1.355352 37 1 0 -0.414380 -3.507624 -0.605139 38 1 0 -1.073539 1.232823 -1.346123 39 1 0 -2.850973 0.076224 -2.536226 40 1 0 -6.007231 -1.485303 0.952572 41 1 0 -5.250235 -0.309645 -3.118748 42 1 0 -3.528016 2.336161 2.298735 43 1 0 3.116161 -1.435532 3.189723 44 1 0 -2.627402 4.577366 -1.105645 45 1 0 5.118954 -0.893908 2.301300 46 1 0 3.130185 -0.150644 -1.441442 47 1 0 7.251170 -0.179654 1.321748 48 1 0 5.281557 0.568443 -2.439276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154161 3.667918 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760749 3.148391 4.821465 7 N 6.012498 4.804826 6.617573 2.798715 1.362852 8 N 7.242318 5.062771 6.488081 4.816395 2.198442 9 N 9.384058 12.888416 15.862788 9.586136 11.101235 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741720 2.981235 6.412023 2.421941 1.458593 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092608 6.409383 2.843403 5.066939 15 C 1.766359 4.158837 7.875107 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521136 17 C 6.310494 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282991 10.028958 4.436296 5.692386 19 C 6.574146 2.343102 2.354211 4.888738 4.563708 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043644 3.893272 6.170001 4.229905 1.346974 22 C 1.723820 6.040804 10.206038 5.188231 5.935542 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662822 11.190487 5.228352 6.634773 25 C 7.157130 5.455751 6.714954 4.048446 2.101200 26 C 4.722809 8.749709 12.494590 6.593238 7.747544 27 C 5.000042 8.100039 11.141024 4.954576 6.728082 28 C 6.100675 10.028024 13.603116 7.517007 8.764005 29 C 6.319860 9.464588 12.365691 6.123462 7.873490 30 C 6.794617 10.356801 13.551637 7.321192 8.826795 31 C 8.221953 11.749287 14.814347 8.546845 10.061747 32 H 2.777720 2.336902 6.101513 3.316753 4.136232 33 H 3.335418 3.898494 7.469087 2.615065 2.077556 34 H 3.494962 2.318799 6.359770 3.368894 2.063781 35 H 4.400180 4.956066 6.960852 2.559918 5.236467 36 H 4.789076 3.898791 5.474521 3.134637 5.219755 37 H 3.803974 4.595248 7.095772 3.871166 5.975670 38 H 5.272431 4.631089 6.425662 0.978411 2.456766 39 H 6.527214 4.507307 4.507487 2.344144 3.878649 40 H 6.968909 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775327 5.486464 42 H 5.952773 3.522303 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235957 6.770069 44 H 8.088953 6.459038 7.225400 4.645414 3.142838 45 H 4.451578 8.718380 12.727239 7.085508 7.982673 46 H 4.934780 7.491070 10.226260 4.038587 6.095027 47 H 6.796706 10.879881 14.592099 8.551532 9.658464 48 H 7.142980 9.944804 12.488460 6.279200 8.185915 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975896 2.262398 0.000000 9 N 7.636601 10.692200 12.670156 0.000000 10 C 3.250217 3.008282 4.536311 10.424658 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595243 2.448781 3.626198 10.462122 1.555470 13 C 4.699196 3.474892 4.472068 11.876738 1.542523 14 C 3.052670 5.432982 7.086316 10.152019 2.572171 15 C 1.300090 4.923006 6.534171 8.898754 2.579136 16 C 5.544997 4.371501 4.769023 12.974206 2.584728 17 C 5.536629 3.756599 4.790361 12.281384 2.561159 18 C 1.385154 6.022123 7.786963 6.883014 4.476415 19 C 6.880078 5.300932 5.333118 14.277373 3.879280 20 C 6.874155 4.791661 5.348513 13.640542 3.859031 21 C 6.071742 2.209496 1.328148 12.278999 3.633384 22 C 2.321416 6.534193 8.006602 7.792517 4.860432 23 C 7.429897 5.449925 5.580457 14.556486 4.346108 24 C 2.464546 6.722082 8.616129 5.408919 5.583838 25 C 6.411844 1.326968 1.359084 11.713764 4.165302 26 C 3.758835 7.883735 9.661199 4.843265 6.870204 27 C 2.843988 6.541634 8.618329 4.844026 5.651864 28 C 4.896414 8.738499 10.580481 3.518797 7.971454 29 C 4.232251 7.544334 9.633578 3.518949 6.944334 30 C 5.093013 8.592675 10.574049 2.595936 8.010785 31 C 6.490431 9.720795 11.705156 1.164516 9.329731 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968410 2.749477 4.169363 9.488167 2.168208 34 H 4.087216 3.319520 3.931689 11.155354 2.198928 35 H 2.835088 5.341511 7.232439 9.379339 2.853728 36 H 4.090548 5.570325 7.055242 11.122228 2.787721 37 H 3.281245 6.433162 8.042277 10.192714 3.519002 38 H 3.805830 1.943884 4.081958 9.750436 1.947737 39 H 5.319157 3.592442 5.007120 11.589970 2.726087 40 H 7.606746 6.137192 5.892873 15.111510 4.740107 41 H 7.619243 5.362333 5.928733 14.056465 4.728937 42 H 6.427198 3.239001 2.155334 12.892518 4.038886 43 H 3.364692 7.402530 8.758947 7.761293 5.882737 44 H 7.114067 2.106050 2.154574 11.863618 5.001801 45 H 4.121909 8.284774 9.902364 5.642984 7.158257 46 H 2.464682 5.823902 7.985920 5.660257 4.879776 47 H 5.861763 9.675714 11.437207 3.502293 8.946358 48 H 4.859371 7.690034 9.841719 3.502637 7.271552 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830304 4.512657 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852932 5.853291 20 C 4.771361 4.823557 2.447817 4.713562 6.207036 21 C 4.946234 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603373 7.088690 5.365094 3.598228 25 C 5.687612 3.498859 4.298895 6.632548 6.185608 26 C 6.198078 6.732836 8.383659 6.650034 4.749590 27 C 5.245442 5.865415 7.108899 5.409914 4.138223 28 C 7.392306 7.861867 9.489781 7.729408 5.999481 29 C 6.610727 7.130271 8.379834 6.687454 5.526620 30 C 7.577020 8.042873 9.495495 7.752637 6.331794 31 C 8.953958 9.365196 10.796291 9.062245 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163648 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791603 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108048 3.433496 5.622499 6.488386 41 H 5.656748 5.729913 3.432546 5.424408 7.066553 42 H 5.137993 2.884323 3.975813 6.451919 5.663324 43 H 4.967850 5.528449 7.248789 5.805893 3.511715 44 H 6.536348 4.482859 5.100821 7.351648 7.021398 45 H 6.385709 6.901393 8.648663 6.959645 4.881138 46 H 4.594428 5.280506 6.270731 4.645642 3.732075 47 H 8.330913 8.756766 10.470230 8.705880 6.895192 48 H 7.071354 7.565025 8.629137 7.012061 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833178 4.349136 6.862214 4.599583 5.043265 22 C 6.704690 7.352602 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311256 9.223083 25 C 4.978978 4.408325 7.282290 5.663760 5.153867 26 C 9.169275 9.210810 2.517325 10.538454 10.578891 27 C 8.163112 7.639639 2.491490 9.469026 9.013870 28 C 10.367616 10.208164 3.789811 11.729840 11.589800 29 C 9.485671 8.809728 3.773640 10.775155 10.174499 30 C 10.517378 10.035920 4.287102 11.845263 11.413815 31 C 11.864765 11.255445 5.718506 13.178613 12.624202 32 H 2.750897 3.876254 4.322156 3.984879 4.845091 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129369 4.836606 4.174890 5.123204 35 H 4.565014 3.869973 4.131132 5.585962 5.018163 36 H 3.362848 3.040206 5.372690 4.148724 3.879367 37 H 4.544100 4.663768 4.312591 5.509219 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758635 4.831679 7.139715 4.450824 5.403226 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869242 4.967887 7.983630 6.454355 5.624058 45 H 9.290054 9.599454 2.749768 10.661459 10.941702 46 H 7.407735 6.687135 2.681326 8.668643 8.049169 47 H 11.295237 11.234987 4.663498 12.666218 12.615501 48 H 9.825472 8.892475 4.640288 11.060880 10.224634 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130313 8.900368 0.000000 24 C 7.839753 2.544290 9.852857 0.000000 25 C 2.099300 7.726481 5.714977 7.955395 0.000000 26 C 8.875191 3.033594 11.155467 1.407359 9.061695 27 C 8.005728 3.787586 9.819182 1.406742 7.766089 28 C 9.906617 4.420054 12.263452 2.432184 9.877014 29 C 9.132827 4.971544 11.056243 2.432801 8.698193 30 C 10.030193 5.233262 12.225948 2.812984 9.717281 31 C 11.251777 6.640945 13.499039 4.244403 10.786685 32 H 4.990051 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880210 6.150010 4.680577 3.884507 34 H 2.654903 4.680617 5.113581 6.093695 4.152868 35 H 6.456106 4.891781 5.747512 4.941341 6.583142 36 H 6.208145 5.794539 4.340704 6.430785 6.653403 37 H 7.054753 4.629002 5.956887 5.383530 7.647210 38 H 3.701923 5.725669 5.151949 5.657164 3.169139 39 H 4.719681 7.344116 3.376254 7.485187 4.333126 40 H 5.114509 8.551392 2.165327 10.020867 6.413968 41 H 5.820792 9.491719 2.147166 9.899292 5.615325 42 H 1.080709 7.015492 5.214597 8.233765 3.158159 43 H 7.691474 1.079839 9.873626 2.951798 8.542236 44 H 3.144191 8.541935 6.317291 8.514279 1.081201 45 H 9.025847 2.735239 11.396488 2.167968 9.439401 46 H 7.414914 4.055581 8.920453 2.150531 7.071577 47 H 10.751761 5.077399 13.250592 3.414141 10.781629 48 H 9.458755 5.912896 11.210284 3.415039 8.798244 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753157 5.001343 6.857105 6.237567 7.073149 34 H 7.118000 6.557210 8.337215 7.862486 8.673844 35 H 6.287005 4.730664 7.231967 5.922398 7.082215 36 H 7.731967 6.402576 8.796780 7.649090 8.767495 37 H 6.554493 5.575767 7.657485 6.834776 7.786508 38 H 6.978266 5.316495 7.832704 6.389632 7.582382 39 H 8.873341 7.093606 9.763109 8.171218 9.456940 40 H 11.189113 10.287413 12.429444 11.621087 12.635038 41 H 11.280725 9.560061 12.219480 10.643702 11.936062 42 H 9.201893 8.559963 10.313880 9.743603 10.567748 43 H 2.922727 4.331395 4.262084 5.333496 5.311483 44 H 9.617364 8.175381 10.319332 8.984239 10.033908 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391491 3.253423 0.000000 34 H 10.035037 2.624604 1.777895 0.000000 35 H 8.327133 3.063753 4.293680 4.776392 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100369 2.477619 4.869489 4.902228 1.773601 38 H 8.749105 4.050800 2.623461 3.475720 3.515340 39 H 10.607601 4.338708 4.556628 4.591120 3.577913 40 H 13.995227 4.506993 6.160087 4.655283 6.451555 41 H 13.084066 5.825241 6.625251 6.122084 5.582201 42 H 11.835756 4.954637 3.585173 2.555092 6.888365 43 H 6.648647 5.159467 4.729092 5.471394 5.943887 44 H 11.004827 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864611 5.936763 7.126601 6.755715 46 H 4.603403 5.596525 4.538529 6.066271 3.864386 47 H 2.682275 8.978471 7.732637 9.167375 8.253989 48 H 2.681948 8.070715 6.738264 8.390475 6.131577 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206395 4.744475 2.431736 0.000000 40 H 4.945111 6.147864 6.083874 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530651 5.379828 4.749974 43 H 6.824719 5.582048 6.726634 8.407056 9.393807 44 H 7.344634 8.397323 3.695712 4.728301 7.239852 45 H 8.044815 6.774709 7.494908 9.373502 11.223226 46 H 5.568671 4.953045 4.426552 6.084758 9.539654 47 H 9.784073 8.576067 8.855135 10.816780 13.327648 48 H 7.891434 7.240309 6.482563 8.147989 11.964917 41 42 43 44 45 41 H 0.000000 42 H 6.270203 0.000000 43 H 10.538549 7.691854 0.000000 44 H 5.900400 4.174195 9.359148 0.000000 45 H 11.714878 9.230571 2.256952 10.077110 0.000000 46 H 8.548104 8.031485 4.806124 7.457657 4.302994 47 H 13.267254 11.111916 4.707957 11.229767 2.452758 48 H 10.590154 10.157861 6.355352 8.966698 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368651214 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1993. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 2624 2221. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1993. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2431 662. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000682 -0.000003394 -0.000002434 2 9 0.000000434 -0.000002914 -0.000000864 3 9 -0.000000108 0.000000853 -0.000000229 4 8 -0.000000248 0.000001604 0.000000660 5 7 -0.000000115 -0.000001446 0.000003330 6 7 0.000000216 -0.000000103 -0.000001498 7 7 -0.000000550 0.000000166 0.000004359 8 7 -0.000000449 -0.000001459 0.000005798 9 7 -0.000000487 0.000003513 0.000000047 10 6 -0.000000045 -0.000000048 0.000000141 11 6 0.000000265 -0.000000498 -0.000001867 12 6 0.000000009 -0.000001538 0.000001453 13 6 -0.000000052 0.000000154 0.000000002 14 6 0.000000213 0.000001116 -0.000003189 15 6 0.000000323 -0.000001147 -0.000001839 16 6 0.000000239 -0.000001251 -0.000000429 17 6 -0.000000255 0.000001863 0.000000397 18 6 0.000000336 -0.000001057 -0.000001662 19 6 0.000000219 -0.000001067 -0.000000498 20 6 -0.000000291 0.000002123 0.000000284 21 6 -0.000000060 -0.000002359 0.000004151 22 6 0.000000605 -0.000002849 -0.000002177 23 6 -0.000000067 0.000000641 -0.000000161 24 6 0.000000157 -0.000000106 -0.000001310 25 6 -0.000000749 0.000000178 0.000005769 26 6 0.000000240 -0.000000965 -0.000001530 27 6 -0.000000160 0.000001712 -0.000000716 28 6 0.000000107 -0.000000084 -0.000001047 29 6 -0.000000405 0.000002664 -0.000000474 30 6 -0.000000207 0.000001765 -0.000000582 31 6 -0.000000073 0.000002834 -0.000000373 32 1 0.000000465 -0.000001638 -0.000002358 33 1 0.000000029 -0.000001682 0.000001581 34 1 0.000000257 -0.000002919 0.000000996 35 1 0.000000027 0.000002285 -0.000002763 36 1 0.000000166 0.000001550 -0.000003262 37 1 0.000000415 0.000000735 -0.000004569 38 1 -0.000000419 0.000001638 0.000001958 39 1 -0.000000453 0.000003000 0.000000709 40 1 0.000000363 -0.000002216 -0.000000878 41 1 -0.000000492 0.000003430 0.000000585 42 1 0.000000003 -0.000003689 0.000003937 43 1 0.000000733 -0.000003885 -0.000002351 44 1 -0.000000886 0.000001080 0.000006797 45 1 0.000000515 -0.000002368 -0.000001951 46 1 -0.000000216 0.000002406 -0.000000602 47 1 0.000000257 -0.000000718 -0.000001334 48 1 -0.000000491 0.000004090 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006797 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000029 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= 8.64D-12 DEPred=-2.64D-12 R=-3.27D+00 Trust test=-3.27D+00 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00239 0.00297 0.00336 0.00532 Eigenvalues --- 0.00707 0.00964 0.01418 0.01439 0.01475 Eigenvalues --- 0.01739 0.01763 0.01950 0.02006 0.02026 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02131 Eigenvalues --- 0.02145 0.02146 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02265 0.02407 Eigenvalues --- 0.02445 0.02676 0.02918 0.03781 0.04624 Eigenvalues --- 0.04814 0.04940 0.05330 0.05506 0.05620 Eigenvalues --- 0.05629 0.05855 0.05953 0.06592 0.07241 Eigenvalues --- 0.07926 0.08311 0.08407 0.09413 0.12656 Eigenvalues --- 0.14261 0.14983 0.15732 0.15983 0.16001 Eigenvalues --- 0.16003 0.16003 0.16005 0.16014 0.16038 Eigenvalues --- 0.16053 0.16077 0.16162 0.16363 0.17276 Eigenvalues --- 0.17819 0.18814 0.19518 0.20287 0.21980 Eigenvalues --- 0.22442 0.22765 0.23061 0.23999 0.24014 Eigenvalues --- 0.24195 0.24432 0.24891 0.24994 0.25052 Eigenvalues --- 0.25119 0.25610 0.25799 0.26152 0.26444 Eigenvalues --- 0.27414 0.28454 0.28680 0.28984 0.30777 Eigenvalues --- 0.31079 0.31801 0.33139 0.34385 0.34442 Eigenvalues --- 0.34551 0.34667 0.34726 0.34869 0.35163 Eigenvalues --- 0.35347 0.35437 0.35474 0.35538 0.35624 Eigenvalues --- 0.35667 0.35689 0.35733 0.35964 0.36154 Eigenvalues --- 0.36264 0.40806 0.41278 0.41409 0.41766 Eigenvalues --- 0.42219 0.42597 0.44064 0.44405 0.45339 Eigenvalues --- 0.45732 0.46234 0.46374 0.46874 0.47123 Eigenvalues --- 0.47201 0.48334 0.49050 0.49765 0.50885 Eigenvalues --- 0.51226 0.53125 0.53725 0.55167 0.59694 Eigenvalues --- 0.62330 0.63762 1.25625 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.67437390D-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: 0.71443 0.28557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 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D43 1.10746 -0.00000 -0.00000 -0.00000 -0.00000 1.10746 D44 -0.99273 -0.00000 -0.00000 -0.00000 -0.00000 -0.99273 D45 -0.97860 -0.00000 -0.00000 -0.00000 -0.00000 -0.97860 D46 -3.06506 -0.00000 -0.00000 -0.00000 -0.00000 -3.06506 D47 1.11793 -0.00000 -0.00000 -0.00000 -0.00000 1.11793 D48 -3.10301 -0.00000 -0.00000 -0.00000 -0.00000 -3.10301 D49 0.04284 -0.00000 -0.00000 -0.00000 -0.00000 0.04284 D50 1.12294 -0.00000 -0.00000 0.00000 -0.00000 1.12294 D51 -2.01439 -0.00000 -0.00000 -0.00000 -0.00000 -2.01439 D52 -0.99302 -0.00000 -0.00000 -0.00000 -0.00000 -0.99302 D53 2.15283 -0.00000 -0.00000 -0.00000 -0.00000 2.15283 D54 1.12852 -0.00000 -0.00000 0.00000 0.00000 1.12852 D55 -0.97684 -0.00000 -0.00000 0.00000 0.00000 -0.97684 D56 -3.06307 -0.00000 -0.00000 0.00000 0.00000 -3.06307 D57 -1.08223 0.00000 -0.00000 0.00000 -0.00000 -1.08223 D58 3.09560 0.00000 -0.00000 0.00000 0.00000 3.09560 D59 1.00937 0.00000 -0.00000 0.00000 -0.00000 1.00937 D60 -3.12120 -0.00000 -0.00000 0.00000 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-0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13941 0.00000 -0.00000 0.00000 -0.00000 -3.13941 D102 0.00554 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D103 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 -0.00000 -0.00000 -0.00000 -3.13656 D105 3.13987 0.00000 0.00000 -0.00000 0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D108 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D112 -0.00267 0.00000 0.00000 0.00000 0.00000 -0.00267 D113 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-3.495340D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778964 2.571633 2 9 0 -3.577952 -1.141529 1.742138 3 9 0 -7.049224 -1.128227 -1.422028 4 8 0 -0.882561 0.275581 -1.278998 5 7 0 -2.123223 2.064602 0.713489 6 7 0 1.551767 -1.020310 0.239907 7 7 0 -1.800099 2.771366 -0.406083 8 7 0 -3.448394 3.818613 0.736215 9 7 0 8.669029 0.995247 -1.657403 10 6 0 -1.573941 -0.217079 -0.145679 11 6 0 -0.893070 -1.575055 0.259512 12 6 0 -1.444153 0.809582 1.015617 13 6 0 -3.058589 -0.466746 -0.481633 14 6 0 -0.817745 -2.545989 -0.933341 15 6 0 0.480079 -1.401028 0.869805 16 6 0 -3.987632 -0.912015 0.464219 17 6 0 -3.547643 -0.258114 -1.777351 18 6 0 2.666311 -0.991906 1.061878 19 6 0 -5.326999 -1.141926 0.182985 20 6 0 -4.884462 -0.474669 -2.111950 21 6 0 -3.106101 2.705557 1.374900 22 6 0 2.426610 -1.372705 2.361096 23 6 0 -5.751807 -0.913175 -1.120123 24 6 0 3.961477 -0.571614 0.496733 25 6 0 -2.626071 3.808180 -0.345814 26 6 0 5.140297 -0.573758 1.265522 27 6 0 4.034165 -0.154691 -0.844839 28 6 0 6.350458 -0.172461 0.718018 29 6 0 5.239568 0.248580 -1.403869 30 6 0 6.409262 0.243007 -0.624702 31 6 0 7.655318 0.657671 -1.194231 32 1 0 -1.532360 -2.017112 1.027984 33 1 0 -0.385847 1.023952 1.176971 34 1 0 -1.875799 0.421029 1.936863 35 1 0 -0.169073 -2.144323 -1.712791 36 1 0 -1.810879 -2.717467 -1.355352 37 1 0 -0.414380 -3.507625 -0.605139 38 1 0 -1.073539 1.232822 -1.346123 39 1 0 -2.850974 0.076224 -2.536225 40 1 0 -6.007232 -1.485303 0.952573 41 1 0 -5.250236 -0.309644 -3.118748 42 1 0 -3.528014 2.336162 2.298734 43 1 0 3.116161 -1.435536 3.189723 44 1 0 -2.627399 4.577366 -1.105646 45 1 0 5.118953 -0.893905 2.301301 46 1 0 3.130185 -0.150646 -1.441442 47 1 0 7.251169 -0.179651 1.321749 48 1 0 5.281556 0.568442 -2.439277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664950 4.289592 6.326047 0.000000 5 N 5.154162 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760749 3.148391 4.821464 7 N 6.012499 4.804827 6.617574 2.798714 1.362852 8 N 7.242320 5.062773 6.488082 4.816394 2.198443 9 N 9.384058 12.888415 15.862788 9.586135 11.101232 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741721 2.981236 6.412023 2.421941 1.458593 13 C 5.065703 2.381224 4.152959 2.433504 2.951431 14 C 3.921362 4.092608 6.409383 2.843402 5.066938 15 C 1.766359 4.158837 7.875107 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310495 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282990 10.028958 4.436296 5.692386 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043646 3.893273 6.170002 4.229905 1.346974 22 C 1.723820 6.040805 10.206039 5.188231 5.935542 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662821 11.190487 5.228352 6.634771 25 C 7.157131 5.455752 6.714955 4.048446 2.101200 26 C 4.722809 8.749709 12.494590 6.593237 7.747542 27 C 5.000042 8.100039 11.141024 4.954575 6.728080 28 C 6.100675 10.028023 13.603116 7.517006 8.764002 29 C 6.319860 9.464587 12.365691 6.123461 7.873489 30 C 6.794617 10.356801 13.551637 7.321191 8.826792 31 C 8.221954 11.749287 14.814347 8.546844 10.061745 32 H 2.777719 2.336902 6.101513 3.316753 4.136232 33 H 3.335419 3.898494 7.469087 2.615065 2.077556 34 H 3.494963 2.318799 6.359770 3.368894 2.063781 35 H 4.400180 4.956066 6.960853 2.559917 5.236467 36 H 4.789076 3.898791 5.474522 3.134636 5.219755 37 H 3.803973 4.595248 7.095773 3.871166 5.975670 38 H 5.272432 4.631089 6.425662 0.978411 2.456765 39 H 6.527215 4.507307 4.507487 2.344145 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267305 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952775 3.522304 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235957 6.770069 44 H 8.088954 6.459039 7.225402 4.645413 3.142838 45 H 4.451578 8.718380 12.727239 7.085507 7.982670 46 H 4.934780 7.491070 10.226261 4.038587 6.095026 47 H 6.796706 10.879880 14.592099 8.551531 9.658461 48 H 7.142980 9.944804 12.488459 6.279200 8.185913 6 7 8 9 10 6 N 0.000000 7 N 5.101875 0.000000 8 N 6.975895 2.262398 0.000000 9 N 7.636601 10.692196 12.670152 0.000000 10 C 3.250217 3.008282 4.536311 10.424657 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595242 2.448781 3.626198 10.462120 1.555470 13 C 4.699195 3.474892 4.472069 11.876737 1.542523 14 C 3.052671 5.432981 7.086316 10.152020 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371501 4.769025 12.974205 2.584728 17 C 5.536629 3.756599 4.790361 12.281384 2.561159 18 C 1.385154 6.022122 7.786962 6.883014 4.476415 19 C 6.880077 5.300932 5.333120 14.277372 3.879280 20 C 6.874155 4.791661 5.348514 13.640542 3.859031 21 C 6.071741 2.209496 1.328148 12.278995 3.633384 22 C 2.321416 6.534193 8.006603 7.792517 4.860432 23 C 7.429897 5.449926 5.580458 14.556486 4.346108 24 C 2.464546 6.722080 8.616127 5.408919 5.583838 25 C 6.411842 1.326968 1.359084 11.713759 4.165302 26 C 3.758835 7.883732 9.661196 4.843265 6.870204 27 C 2.843988 6.541633 8.618327 4.844026 5.651864 28 C 4.896414 8.738496 10.580477 3.518798 7.971453 29 C 4.232251 7.544332 9.633575 3.518949 6.944334 30 C 5.093013 8.592672 10.574045 2.595936 8.010785 31 C 6.490431 9.720792 11.705152 1.164516 9.329730 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968408 2.749477 4.169363 9.488166 2.168208 34 H 4.087216 3.319520 3.931690 11.155352 2.198928 35 H 2.835089 5.341510 7.232439 9.379340 2.853728 36 H 4.090548 5.570325 7.055242 11.122228 2.787721 37 H 3.281246 6.433162 8.042277 10.192715 3.519002 38 H 3.805829 1.943884 4.081958 9.750434 1.947738 39 H 5.319157 3.592442 5.007120 11.589970 2.726087 40 H 7.606746 6.137193 5.892875 15.111510 4.740107 41 H 7.619243 5.362333 5.928733 14.056465 4.728937 42 H 6.427197 3.239001 2.155334 12.892515 4.038886 43 H 3.364692 7.402531 8.758947 7.761293 5.882738 44 H 7.114066 2.106050 2.154574 11.863613 5.001801 45 H 4.121909 8.284771 9.902361 5.642984 7.158256 46 H 2.464681 5.823901 7.985919 5.660257 4.879776 47 H 5.861763 9.675710 11.437203 3.502294 8.946357 48 H 4.859371 7.690032 9.841716 3.502637 7.271552 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830304 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488141 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852932 5.853291 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200571 6.560047 24 C 4.962841 5.603372 7.088690 5.365094 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732834 8.383659 6.650035 4.749590 27 C 5.245442 5.865414 7.108899 5.409914 4.138223 28 C 7.392306 7.861866 9.489780 7.729409 5.999481 29 C 6.610727 7.130270 8.379833 6.687455 5.526620 30 C 7.577020 8.042871 9.495495 7.752638 6.331794 31 C 8.953958 9.365194 10.796291 9.062246 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163648 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108049 3.433496 5.622499 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975814 6.451920 5.663324 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021398 45 H 6.385709 6.901392 8.648663 6.959646 4.881138 46 H 4.594427 5.280506 6.270731 4.645642 3.732075 47 H 8.330913 8.756764 10.470230 8.705881 6.895192 48 H 7.071354 7.565024 8.629137 7.012061 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349136 6.862213 4.599584 5.043265 22 C 6.704691 7.352602 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852173 1.474276 9.311256 9.223083 25 C 4.978980 4.408325 7.282289 5.663761 5.153868 26 C 9.169274 9.210810 2.517325 10.538453 10.578891 27 C 8.163112 7.639639 2.491490 9.469026 9.013870 28 C 10.367616 10.208164 3.789811 11.729840 11.589800 29 C 9.485670 8.809728 3.773640 10.775154 10.174499 30 C 10.517378 10.035920 4.287102 11.845262 11.413814 31 C 11.864765 11.255444 5.718507 13.178613 12.624202 32 H 2.750896 3.876254 4.322157 3.984879 4.845091 33 H 4.150763 4.513165 3.659591 5.485802 5.770649 34 H 2.899228 4.129368 4.836606 4.174890 5.123204 35 H 4.565014 3.869973 4.131132 5.585962 5.018163 36 H 3.362849 3.040206 5.372690 4.148724 3.879368 37 H 4.544100 4.663768 4.312592 5.509219 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831679 7.139715 4.450825 5.403226 43 H 7.626685 8.394309 2.219661 8.967365 9.645774 44 H 5.869243 4.967887 7.983629 6.454357 5.624059 45 H 9.290053 9.599454 2.749768 10.661459 10.941702 46 H 7.407735 6.687135 2.681326 8.668643 8.049169 47 H 11.295236 11.234986 4.663498 12.666218 12.615500 48 H 9.825471 8.892474 4.640288 11.060880 10.224634 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839751 2.544290 9.852856 0.000000 25 C 2.099300 7.726481 5.714978 7.955393 0.000000 26 C 8.875188 3.033594 11.155467 1.407359 9.061692 27 C 8.005727 3.787586 9.819182 1.406742 7.766087 28 C 9.906614 4.420054 12.263452 2.432184 9.877010 29 C 9.132825 4.971544 11.056243 2.432801 8.698190 30 C 10.030190 5.233262 12.225948 2.812984 9.717278 31 C 11.251774 6.640946 13.499039 4.244403 10.786681 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880211 6.150010 4.680576 3.884507 34 H 2.654903 4.680618 5.113580 6.093695 4.152868 35 H 6.456106 4.891781 5.747513 4.941341 6.583142 36 H 6.208145 5.794539 4.340705 6.430785 6.653403 37 H 7.054753 4.629002 5.956887 5.383531 7.647210 38 H 3.701922 5.725669 5.151949 5.657163 3.169139 39 H 4.719681 7.344116 3.376254 7.485187 4.333126 40 H 5.114511 8.551392 2.165327 10.020867 6.413970 41 H 5.820792 9.491720 2.147166 9.899292 5.615325 42 H 1.080709 7.015493 5.214598 8.233763 3.158159 43 H 7.691475 1.079839 9.873626 2.951798 8.542236 44 H 3.144191 8.541935 6.317292 8.514277 1.081201 45 H 9.025844 2.735240 11.396488 2.167968 9.439397 46 H 7.414914 4.055581 8.920453 2.150531 7.071576 47 H 10.751758 5.077399 13.250592 3.414141 10.781625 48 H 9.458753 5.912896 11.210284 3.415039 8.798242 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753155 5.001342 6.857102 6.237566 7.073147 34 H 7.117999 6.557210 8.337213 7.862485 8.673843 35 H 6.287005 4.730664 7.231968 5.922399 7.082215 36 H 7.731968 6.402576 8.796780 7.649090 8.767496 37 H 6.554494 5.575767 7.657487 6.834776 7.786509 38 H 6.978265 5.316494 7.832703 6.389631 7.582380 39 H 8.873340 7.093606 9.763109 8.171217 9.456940 40 H 11.189113 10.287413 12.429443 11.621087 12.635037 41 H 11.280725 9.560061 12.219480 10.643702 11.936062 42 H 9.201890 8.559962 10.313878 9.743601 10.567745 43 H 2.922727 4.331395 4.262084 5.333496 5.311484 44 H 9.617360 8.175379 10.319328 8.984236 10.033903 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391489 3.253423 0.000000 34 H 10.035036 2.624604 1.777895 0.000000 35 H 8.327134 3.063753 4.293679 4.776393 0.000000 36 H 10.051189 2.499672 4.737256 4.548962 1.775327 37 H 9.100371 2.477619 4.869489 4.902229 1.773601 38 H 8.749103 4.050800 2.623461 3.475720 3.515340 39 H 10.607600 4.338708 4.556628 4.591120 3.577913 40 H 13.995226 4.506993 6.160087 4.655283 6.451556 41 H 13.084066 5.825241 6.625251 6.122084 5.582202 42 H 11.835753 4.954638 3.585172 2.555093 6.888365 43 H 6.648647 5.159466 4.729092 5.471395 5.943886 44 H 11.004823 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864612 5.936760 7.126600 6.755716 46 H 4.603403 5.596525 4.538529 6.066271 3.864386 47 H 2.682276 8.978471 7.732634 9.167373 8.253990 48 H 2.681948 8.070715 6.738264 8.390475 6.131577 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206395 4.744476 2.431736 0.000000 40 H 4.945111 6.147864 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468390 7.230286 4.530651 5.379827 4.749975 43 H 6.824718 5.582048 6.726635 8.407056 9.393807 44 H 7.344634 8.397323 3.695712 4.728301 7.239854 45 H 8.044816 6.774711 7.494907 9.373502 11.223226 46 H 5.568671 4.953045 4.426552 6.084758 9.539654 47 H 9.784074 8.576069 8.855133 10.816780 13.327648 48 H 7.891434 7.240309 6.482562 8.147989 11.964917 41 42 43 44 45 41 H 0.000000 42 H 6.270203 0.000000 43 H 10.538550 7.691855 0.000000 44 H 5.900400 4.174195 9.359149 0.000000 45 H 11.714878 9.230568 2.256952 10.077106 0.000000 46 H 8.548104 8.031485 4.806124 7.457656 4.302994 47 H 13.267254 11.111913 4.707957 11.229762 2.452758 48 H 10.590154 10.157860 6.355352 8.966695 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368509707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2975 321. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3158 588. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 -0.000003367 -0.000002406 2 9 0.000000451 -0.000002916 -0.000000844 3 9 -0.000000080 0.000000845 -0.000000228 4 8 -0.000000265 0.000001597 0.000000649 5 7 -0.000000145 -0.000001321 0.000003252 6 7 0.000000210 -0.000000165 -0.000001525 7 7 -0.000000503 0.000000296 0.000004236 8 7 -0.000000467 -0.000001531 0.000005838 9 7 -0.000000464 0.000003487 0.000000035 10 6 -0.000000006 -0.000000051 0.000000099 11 6 0.000000278 -0.000000517 -0.000001863 12 6 0.000000029 -0.000001590 0.000001462 13 6 -0.000000019 0.000000180 0.000000021 14 6 0.000000212 0.000001130 -0.000003186 15 6 0.000000336 -0.000001117 -0.000001851 16 6 0.000000213 -0.000001245 -0.000000413 17 6 -0.000000279 0.000001867 0.000000362 18 6 0.000000316 -0.000001065 -0.000001671 19 6 0.000000193 -0.000001071 -0.000000537 20 6 -0.000000292 0.000002116 0.000000298 21 6 -0.000000190 -0.000002357 0.000004316 22 6 0.000000594 -0.000002832 -0.000002156 23 6 -0.000000062 0.000000642 -0.000000144 24 6 0.000000151 -0.000000094 -0.000001313 25 6 -0.000000662 0.000000041 0.000005758 26 6 0.000000267 -0.000000984 -0.000001531 27 6 -0.000000141 0.000001751 -0.000000726 28 6 0.000000132 -0.000000083 -0.000001132 29 6 -0.000000345 0.000002683 -0.000000437 30 6 -0.000000201 0.000001767 -0.000000585 31 6 -0.000000181 0.000002816 -0.000000322 32 1 0.000000460 -0.000001645 -0.000002352 33 1 0.000000028 -0.000001677 0.000001578 34 1 0.000000249 -0.000002935 0.000001016 35 1 0.000000024 0.000002284 -0.000002759 36 1 0.000000163 0.000001547 -0.000003264 37 1 0.000000415 0.000000737 -0.000004568 38 1 -0.000000429 0.000001646 0.000001983 39 1 -0.000000447 0.000003002 0.000000704 40 1 0.000000371 -0.000002216 -0.000000882 41 1 -0.000000485 0.000003428 0.000000588 42 1 0.000000012 -0.000003685 0.000003922 43 1 0.000000736 -0.000003875 -0.000002341 44 1 -0.000000887 0.000001079 0.000006796 45 1 0.000000509 -0.000002388 -0.000001947 46 1 -0.000000228 0.000002424 -0.000000600 47 1 0.000000250 -0.000000740 -0.000001340 48 1 -0.000000497 0.000004097 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006796 RMS 0.000001850 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 0.000000033 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 71 Trust test= 0.00D+00 RLast= 5.35D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00053 0.00225 0.00265 0.00308 0.00532 Eigenvalues --- 0.00712 0.00965 0.01420 0.01446 0.01481 Eigenvalues --- 0.01737 0.01764 0.01957 0.02007 0.02027 Eigenvalues --- 0.02081 0.02090 0.02107 0.02123 0.02132 Eigenvalues --- 0.02145 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02199 0.02227 0.02236 0.02265 0.02406 Eigenvalues --- 0.02445 0.02662 0.02919 0.03785 0.04467 Eigenvalues --- 0.04831 0.04926 0.05314 0.05503 0.05592 Eigenvalues --- 0.05624 0.05840 0.05940 0.06601 0.07215 Eigenvalues --- 0.07934 0.08309 0.08408 0.09411 0.12638 Eigenvalues --- 0.14198 0.14906 0.15650 0.15982 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16014 0.16038 Eigenvalues --- 0.16056 0.16076 0.16160 0.16344 0.17357 Eigenvalues --- 0.17827 0.18827 0.19437 0.20251 0.21972 Eigenvalues --- 0.22446 0.22756 0.23015 0.23981 0.24006 Eigenvalues --- 0.24166 0.24415 0.24884 0.24991 0.25025 Eigenvalues --- 0.25111 0.25610 0.25792 0.26141 0.26457 Eigenvalues --- 0.27371 0.28494 0.28699 0.28971 0.30752 Eigenvalues --- 0.31011 0.31766 0.33203 0.34348 0.34440 Eigenvalues --- 0.34551 0.34669 0.34727 0.34859 0.35167 Eigenvalues --- 0.35330 0.35436 0.35468 0.35538 0.35621 Eigenvalues --- 0.35667 0.35686 0.35724 0.35963 0.36150 Eigenvalues --- 0.36282 0.40777 0.41212 0.41385 0.41719 Eigenvalues --- 0.42215 0.42593 0.44052 0.44395 0.45318 Eigenvalues --- 0.45713 0.46205 0.46361 0.46873 0.47124 Eigenvalues --- 0.47194 0.48306 0.49069 0.49753 0.50724 Eigenvalues --- 0.51249 0.53131 0.53735 0.55141 0.59576 Eigenvalues --- 0.62343 0.63769 1.25528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-2.87696237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.20980 0.79020 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000998 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 0.00000 2.57280 R4 2.54986 0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 -0.00000 0.00000 -0.00000 2.62589 R35 2.04657 0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 -0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R45 2.62402 0.00000 -0.00000 0.00000 0.00000 2.62402 R46 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 -0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 -0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 0.00000 0.00000 1.55801 A2 1.87548 -0.00000 -0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 -0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 -0.00000 0.00000 0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 0.00000 -0.00000 1.96251 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 0.00000 -0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 -0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 -0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 0.00000 0.00000 1.94566 A16 1.97983 0.00000 -0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 -0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 0.00000 -0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14551 A28 2.11001 -0.00000 -0.00000 0.00000 0.00000 2.11001 A29 2.02766 0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 -0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 -0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 -0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 0.00000 -0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 -0.00000 -0.00000 -0.00000 -0.00000 2.08125 A40 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 A41 2.16133 -0.00000 -0.00000 0.00000 0.00000 2.16133 A42 2.13342 -0.00000 -0.00000 0.00000 -0.00000 2.13342 A43 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A47 2.20724 -0.00000 -0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 0.00000 -0.00000 0.00000 -0.00000 2.04635 A49 2.11148 -0.00000 -0.00000 0.00000 -0.00000 2.11148 A50 2.12536 -0.00000 0.00000 -0.00000 0.00000 2.12536 A51 2.06720 -0.00000 0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 -0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92913 -0.00000 -0.00000 0.00000 0.00000 1.92913 A55 2.14359 -0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 0.00000 0.00000 -0.00000 0.00000 2.21045 A57 1.92705 0.00000 0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A59 2.25221 -0.00000 -0.00000 0.00000 0.00000 2.25221 A60 2.06865 0.00000 -0.00000 0.00000 0.00000 2.06865 A61 2.08414 -0.00000 -0.00000 0.00000 0.00000 2.08414 A62 2.13039 0.00000 0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A64 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A65 2.06932 0.00000 -0.00000 0.00000 0.00000 2.06932 A66 2.00289 0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 -0.00000 -0.00000 0.00000 0.00000 2.12317 A68 2.15712 -0.00000 -0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 0.00000 -0.00000 0.00000 0.00000 2.11127 A70 2.10106 -0.00000 -0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 -0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 0.00000 -0.00000 0.00000 0.00000 2.11165 A73 2.07520 0.00000 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0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 0.00000 -0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 0.00000 -0.00000 3.13982 D120 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000047 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.018451D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778947 2.571637 2 9 0 -3.577954 -1.141534 1.742135 3 9 0 -7.049219 -1.128235 -1.422039 4 8 0 -0.882560 0.275590 -1.278992 5 7 0 -2.123232 2.064603 0.713496 6 7 0 1.551770 -1.020307 0.239907 7 7 0 -1.800108 2.771371 -0.406073 8 7 0 -3.448411 3.818607 0.736221 9 7 0 8.669038 0.995222 -1.657412 10 6 0 -1.573941 -0.217074 -0.145676 11 6 0 -0.893068 -1.575049 0.259514 12 6 0 -1.444158 0.809585 1.015622 13 6 0 -3.058588 -0.466744 -0.481633 14 6 0 -0.817742 -2.545982 -0.933341 15 6 0 0.480080 -1.401021 0.869806 16 6 0 -3.987632 -0.912018 0.464216 17 6 0 -3.547640 -0.258110 -1.777352 18 6 0 2.666313 -0.991900 1.061878 19 6 0 -5.326998 -1.141933 0.182978 20 6 0 -4.884457 -0.474669 -2.111954 21 6 0 -3.106116 2.705552 1.374906 22 6 0 2.426611 -1.372690 2.361098 23 6 0 -5.751804 -0.913180 -1.120130 24 6 0 3.961480 -0.571614 0.496731 25 6 0 -2.626085 3.808181 -0.345804 26 6 0 5.140300 -0.573756 1.265521 27 6 0 4.034169 -0.154698 -0.844843 28 6 0 6.350462 -0.172465 0.718015 29 6 0 5.239573 0.248566 -1.403874 30 6 0 6.409268 0.242995 -0.624707 31 6 0 7.655325 0.657652 -1.194238 32 1 0 -1.532357 -2.017109 1.027986 33 1 0 -0.385854 1.023958 1.176978 34 1 0 -1.875805 0.421029 1.936868 35 1 0 -0.169071 -2.144313 -1.712791 36 1 0 -1.810875 -2.717462 -1.355351 37 1 0 -0.414374 -3.507617 -0.605140 38 1 0 -1.073541 1.232831 -1.346116 39 1 0 -2.850970 0.076231 -2.536224 40 1 0 -6.007231 -1.485313 0.952563 41 1 0 -5.250230 -0.309642 -3.118753 42 1 0 -3.528030 2.336153 2.298737 43 1 0 3.116162 -1.435517 3.189726 44 1 0 -2.627414 4.577369 -1.105635 45 1 0 5.118954 -0.893897 2.301302 46 1 0 3.130190 -0.150654 -1.441447 47 1 0 7.251172 -0.179654 1.321747 48 1 0 5.281563 0.568423 -2.439284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799381 4.697005 0.000000 4 O 4.664944 4.289592 6.326047 0.000000 5 N 5.154154 3.667918 6.246605 2.951244 0.000000 6 N 2.575284 5.346536 8.760749 3.148391 4.821472 7 N 6.012490 4.804827 6.617574 2.798715 1.362852 8 N 7.242312 5.062770 6.488078 4.816394 2.198443 9 N 9.384058 12.888423 15.862789 9.586140 11.101255 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397301 2.406653 3.868652 12 C 3.741714 2.981236 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921366 4.092605 6.409379 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047154 4.337305 16 C 5.270368 1.361466 3.602502 3.753753 3.521136 17 C 6.310493 3.628793 3.625523 2.763305 3.691647 18 C 2.552493 6.282994 10.028958 4.436294 5.692391 19 C 6.574147 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043639 3.893271 6.169999 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188227 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997842 7.662827 11.190487 5.228353 6.634783 25 C 7.157123 5.455751 6.714953 4.048446 2.101200 26 C 4.722808 8.749713 12.494591 6.593237 7.747552 27 C 5.000042 8.100045 11.141025 4.954580 6.728098 28 C 6.100674 10.028029 13.603117 7.517007 8.764016 29 C 6.319860 9.464594 12.365692 6.123467 7.873509 30 C 6.794617 10.356808 13.551638 7.321196 8.826811 31 C 8.221954 11.749294 14.814348 8.546849 10.061766 32 H 2.777720 2.336901 6.101515 3.316753 4.136231 33 H 3.335410 3.898495 7.469087 2.615065 2.077556 34 H 3.494957 2.318800 6.359771 3.368894 2.063781 35 H 4.400183 4.956063 6.960847 2.559918 5.236467 36 H 4.789079 3.898787 5.474517 3.134640 5.219755 37 H 3.803980 4.595246 7.095770 3.871167 5.975670 38 H 5.272426 4.631089 6.425662 0.978411 2.456766 39 H 6.527212 4.507307 4.507487 2.344145 3.878648 40 H 6.968911 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952768 3.522301 6.184249 4.903527 2.135459 43 H 2.455541 6.855154 11.166815 6.235953 6.770066 44 H 8.088946 6.459038 7.225399 4.645414 3.142838 45 H 4.451577 8.718383 12.727240 7.085505 7.982676 46 H 4.934780 7.491076 10.226261 4.038593 6.095046 47 H 6.796706 10.879886 14.592100 8.551532 9.658474 48 H 7.142981 9.944811 12.488460 6.279207 8.185937 6 7 8 9 10 6 N 0.000000 7 N 5.101882 0.000000 8 N 6.975904 2.262398 0.000000 9 N 7.636601 10.692220 12.670184 0.000000 10 C 3.250220 3.008283 4.536310 10.424664 0.000000 11 C 2.507061 4.489666 5.987367 10.085373 1.572217 12 C 3.595250 2.448781 3.626198 10.462137 1.555470 13 C 4.699197 3.474892 4.472066 11.876742 1.542523 14 C 3.052667 5.432983 7.086315 10.152014 2.572171 15 C 1.300090 4.923006 6.534173 8.898755 2.579136 16 C 5.544999 4.371501 4.769022 12.974211 2.584728 17 C 5.536629 3.756599 4.790357 12.281386 2.561159 18 C 1.385153 6.022127 7.786969 6.883015 4.476416 19 C 6.880079 5.300932 5.333116 14.277377 3.879280 20 C 6.874154 4.791661 5.348509 13.640543 3.859031 21 C 6.071750 2.209496 1.328148 12.279023 3.633383 22 C 2.321416 6.534190 8.006603 7.792517 4.860431 23 C 7.429897 5.449926 5.580454 14.556488 4.346108 24 C 2.464546 6.722091 8.616141 5.408919 5.583841 25 C 6.411850 1.326968 1.359084 11.713789 4.165301 26 C 3.758835 7.883741 9.661210 4.843265 6.870206 27 C 2.843988 6.541651 8.618349 4.844026 5.651870 28 C 4.896414 8.738509 10.580497 3.518798 7.971457 29 C 4.232252 7.544354 9.633602 3.518949 6.944341 30 C 5.093013 8.592691 10.574071 2.595936 8.010791 31 C 6.490432 9.720814 11.705181 1.164516 9.329737 32 H 3.335644 5.005772 6.149144 10.970595 2.149264 33 H 2.968418 2.749477 4.169364 9.488185 2.168208 34 H 4.087224 3.319520 3.931689 11.155369 2.198928 35 H 2.835086 5.341512 7.232438 9.379334 2.853728 36 H 4.090546 5.570327 7.055240 11.122223 2.787722 37 H 3.281240 6.433163 8.042276 10.192703 3.519002 38 H 3.805832 1.943885 4.081958 9.750446 1.947738 39 H 5.319156 3.592442 5.007117 11.589972 2.726087 40 H 7.606747 6.137193 5.892872 15.111515 4.740107 41 H 7.619241 5.362333 5.928728 14.056465 4.728937 42 H 6.427206 3.239001 2.155334 12.892543 4.038884 43 H 3.364692 7.402526 8.758946 7.761293 5.882736 44 H 7.114073 2.106050 2.154574 11.863644 5.001801 45 H 4.121909 8.284775 9.902370 5.642984 7.158257 46 H 2.464682 5.823922 7.985942 5.660257 4.879783 47 H 5.861763 9.675722 11.437221 3.502294 8.946361 48 H 4.859371 7.690059 9.841748 3.502637 7.271560 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830301 4.512658 17 C 3.595818 3.655860 1.400567 3.660472 4.953405 18 C 3.695003 4.488147 5.952538 4.305195 2.232462 19 C 4.455692 4.424722 2.458307 4.852928 5.853291 20 C 4.771361 4.823557 2.447817 4.713560 6.207036 21 C 4.946234 2.546739 3.675930 6.176023 5.475387 22 C 3.934193 4.642788 6.244139 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200568 6.560047 24 C 4.962841 5.603382 7.088692 5.365091 3.598228 25 C 5.687612 3.498859 4.298894 6.632548 6.185608 26 C 6.198077 6.732843 8.383660 6.650032 4.749590 27 C 5.245442 5.865428 7.108903 5.409909 4.138223 28 C 7.392306 7.861876 9.489783 7.729405 5.999481 29 C 6.610727 7.130286 8.379838 6.687448 5.526620 30 C 7.577020 8.042886 9.495499 7.752633 6.331795 31 C 8.953958 9.365210 10.796296 9.062240 7.744840 32 H 1.093004 2.828096 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593206 34 H 2.786327 1.089031 2.834830 4.261543 3.163650 35 H 2.176745 4.218483 3.560800 1.090713 2.764722 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809888 3.776404 39 H 3.791604 3.890057 2.135245 3.685004 4.987907 40 H 5.161689 5.108049 3.433496 5.622495 6.488387 41 H 5.656748 5.729913 3.432546 5.424407 7.066552 42 H 5.137992 2.884323 3.975811 6.451917 5.663326 43 H 4.967850 5.528447 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100821 7.351648 7.021398 45 H 6.385709 6.901396 8.648664 6.959645 4.881138 46 H 4.594428 5.280521 6.270735 4.645635 3.732075 47 H 8.330913 8.756773 10.470232 8.705877 6.895192 48 H 7.071354 7.565043 8.629142 7.012054 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833176 4.349134 6.862221 4.599582 5.043262 22 C 6.704692 7.352601 1.374930 8.057041 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852174 1.474276 9.311259 9.223082 25 C 4.978978 4.408323 7.282295 5.663759 5.153865 26 C 9.169277 9.210810 2.517325 10.538456 10.578890 27 C 8.163116 7.639640 2.491490 9.469029 9.013870 28 C 10.367620 10.208164 3.789811 11.729843 11.589800 29 C 9.485675 8.809729 3.773640 10.775158 10.174500 30 C 10.517382 10.035921 4.287102 11.845266 11.413815 31 C 11.864770 11.255446 5.718507 13.178617 12.624203 32 H 2.750897 3.876256 4.322156 3.984880 4.845092 33 H 4.150764 4.513165 3.659598 5.485802 5.770649 34 H 2.899229 4.129369 4.836612 4.174891 5.123204 35 H 4.565010 3.869970 4.131131 5.585958 5.018159 36 H 3.362844 3.040206 5.372688 4.148719 3.879366 37 H 4.544098 4.663768 4.312588 5.509216 5.608111 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758633 4.831675 7.139723 4.450821 5.403223 43 H 7.626686 8.394308 2.219661 8.967367 9.645774 44 H 5.869242 4.967885 7.983634 6.454355 5.624056 45 H 9.290055 9.599453 2.749768 10.661461 10.941701 46 H 7.407740 6.687136 2.681326 8.668645 8.049170 47 H 11.295240 11.234987 4.663497 12.666221 12.615500 48 H 9.825477 8.892477 4.640288 11.060884 10.224635 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130311 8.900369 0.000000 24 C 7.839765 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714975 7.955406 0.000000 26 C 8.875201 3.033594 11.155468 1.407359 9.061704 27 C 8.005747 3.787586 9.819183 1.406742 7.766108 28 C 9.906632 4.420053 12.263453 2.432184 9.877027 29 C 9.132849 4.971544 11.056244 2.432801 8.698215 30 C 10.030213 5.233262 12.225950 2.812984 9.717301 31 C 11.251800 6.640946 13.499041 4.244404 10.786708 32 H 4.990050 4.226807 4.861768 5.705606 6.084204 33 H 3.204178 3.880209 6.150011 4.680587 3.884508 34 H 2.654903 4.680618 5.113581 6.093705 4.152868 35 H 6.456105 4.891783 5.747508 4.941338 6.583142 36 H 6.208143 5.794540 4.340701 6.430782 6.653403 37 H 7.054752 4.629004 5.956885 5.383524 7.647210 38 H 3.701922 5.725665 5.151949 5.657168 3.169139 39 H 4.719679 7.344114 3.376254 7.485186 4.333124 40 H 5.114508 8.551394 2.165327 10.020870 6.413968 41 H 5.820789 9.491718 2.147167 9.899291 5.615322 42 H 1.080709 7.015494 5.214594 8.233778 3.158159 43 H 7.691473 1.079839 9.873627 2.951798 8.542232 44 H 3.144191 8.541932 6.317290 8.514289 1.081201 45 H 9.025853 2.735239 11.396489 2.167968 9.439404 46 H 7.414935 4.055582 8.920454 2.150531 7.071599 47 H 10.751775 5.077399 13.250593 3.414141 10.781640 48 H 9.458780 5.912896 11.210286 3.415039 8.798272 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831108 6.161354 8.101705 7.543624 8.420741 33 H 5.753165 5.001359 6.857115 6.237585 7.073164 34 H 7.118008 6.557223 8.337225 7.862501 8.673857 35 H 6.287003 4.730658 7.231964 5.922392 7.082210 36 H 7.731965 6.402572 8.796777 7.649085 8.767491 37 H 6.554488 5.575757 7.657479 6.834765 7.786499 38 H 6.978268 5.316504 7.832708 6.389642 7.582390 39 H 8.873339 7.093606 9.763108 8.171219 9.456940 40 H 11.189116 10.287416 12.429447 11.621090 12.635042 41 H 11.280723 9.560060 12.219478 10.643701 11.936061 42 H 9.201905 8.559982 10.313896 9.743625 10.567768 43 H 2.922727 4.331395 4.262083 5.333496 5.311483 44 H 9.617372 8.175400 10.319345 8.984262 10.033927 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391508 3.253422 0.000000 34 H 10.035052 2.624603 1.777895 0.000000 35 H 8.327129 3.063754 4.293682 4.776393 0.000000 36 H 10.051184 2.499672 4.737257 4.548961 1.775327 37 H 9.100360 2.477620 4.869489 4.902228 1.773601 38 H 8.749114 4.050800 2.623461 3.475721 3.515341 39 H 10.607602 4.338710 4.556628 4.591120 3.577911 40 H 13.995231 4.506993 6.160088 4.655284 6.451551 41 H 13.084065 5.825243 6.625251 6.122084 5.582197 42 H 11.835779 4.954635 3.585174 2.555092 6.888363 43 H 6.648647 5.159467 4.729089 5.471394 5.943889 44 H 11.004851 7.017024 4.781385 5.205468 7.182834 45 H 4.589039 6.864611 5.936765 7.126606 6.755715 46 H 4.603403 5.596525 4.538549 6.066285 3.864379 47 H 2.682276 8.978470 7.732646 9.167383 8.253988 48 H 2.681948 8.070715 6.738285 8.390492 6.131569 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206397 4.744476 2.431735 0.000000 40 H 4.945105 6.147861 6.083875 4.957019 0.000000 41 H 4.553717 6.319081 4.792306 2.498936 4.304749 42 H 6.468386 7.230284 4.530650 5.379824 4.749971 43 H 6.824720 5.582051 6.726630 8.407054 9.393810 44 H 7.344635 8.397323 3.695712 4.728299 7.239852 45 H 8.044814 6.774707 7.494907 9.373500 11.223229 46 H 5.568666 4.953033 4.426564 6.084759 9.539657 47 H 9.784070 8.576062 8.855138 10.816779 13.327652 48 H 7.891428 7.240296 6.482577 8.147991 11.964921 41 42 43 44 45 41 H 0.000000 42 H 6.270200 0.000000 43 H 10.538548 7.691855 0.000000 44 H 5.900397 4.174195 9.359144 0.000000 45 H 11.714876 9.230578 2.256951 10.077112 0.000000 46 H 8.548103 8.031505 4.806124 7.457679 4.302994 47 H 13.267253 11.111931 4.707956 11.229778 2.452759 48 H 10.590153 10.157886 6.355352 8.966727 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366501310 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2536 2101. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000681 -0.000003425 -0.000002426 2 9 0.000000457 -0.000002925 -0.000000804 3 9 -0.000000070 0.000000860 -0.000000216 4 8 -0.000000265 0.000001557 0.000000595 5 7 -0.000000256 -0.000001272 0.000003286 6 7 0.000000147 -0.000000126 -0.000001498 7 7 -0.000000468 0.000000395 0.000003974 8 7 -0.000000410 -0.000001599 0.000005927 9 7 -0.000000461 0.000003533 0.000000037 10 6 0.000000065 -0.000000088 0.000000131 11 6 0.000000231 -0.000000451 -0.000001841 12 6 0.000000085 -0.000001697 0.000001491 13 6 -0.000000022 0.000000195 -0.000000006 14 6 0.000000229 0.000001112 -0.000003217 15 6 0.000000385 -0.000001111 -0.000001876 16 6 0.000000139 -0.000001260 -0.000000413 17 6 -0.000000305 0.000001858 0.000000323 18 6 0.000000305 -0.000001053 -0.000001675 19 6 0.000000189 -0.000001057 -0.000000547 20 6 -0.000000317 0.000002109 0.000000320 21 6 -0.000000322 -0.000002284 0.000004463 22 6 0.000000574 -0.000002884 -0.000002119 23 6 -0.000000033 0.000000652 -0.000000143 24 6 0.000000158 -0.000000097 -0.000001327 25 6 -0.000000571 -0.000000046 0.000005762 26 6 0.000000311 -0.000000962 -0.000001516 27 6 -0.000000114 0.000001742 -0.000000803 28 6 0.000000126 -0.000000052 -0.000001136 29 6 -0.000000292 0.000002665 -0.000000401 30 6 -0.000000194 0.000001796 -0.000000625 31 6 -0.000000279 0.000002751 -0.000000282 32 1 0.000000468 -0.000001649 -0.000002353 33 1 0.000000025 -0.000001660 0.000001588 34 1 0.000000236 -0.000002935 0.000001016 35 1 0.000000019 0.000002284 -0.000002747 36 1 0.000000169 0.000001551 -0.000003254 37 1 0.000000406 0.000000749 -0.000004562 38 1 -0.000000426 0.000001671 0.000002002 39 1 -0.000000427 0.000002995 0.000000712 40 1 0.000000378 -0.000002207 -0.000000883 41 1 -0.000000490 0.000003429 0.000000586 42 1 0.000000031 -0.000003662 0.000003877 43 1 0.000000744 -0.000003886 -0.000002341 44 1 -0.000000878 0.000001077 0.000006783 45 1 0.000000528 -0.000002374 -0.000001944 46 1 -0.000000222 0.000002409 -0.000000593 47 1 0.000000243 -0.000000724 -0.000001335 48 1 -0.000000504 0.000004094 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006783 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000159 RMS 0.000000026 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 72 DE= -1.82D-12 DEPred=-3.02D-12 R= 6.03D-01 Trust test= 6.03D-01 RLast= 2.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00240 0.00301 0.00349 0.00537 Eigenvalues --- 0.00710 0.00964 0.01419 0.01444 0.01476 Eigenvalues --- 0.01739 0.01763 0.01951 0.02007 0.02028 Eigenvalues --- 0.02081 0.02089 0.02107 0.02123 0.02131 Eigenvalues --- 0.02145 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02265 0.02411 Eigenvalues --- 0.02445 0.02682 0.02922 0.03785 0.04555 Eigenvalues --- 0.04807 0.04926 0.05330 0.05505 0.05612 Eigenvalues --- 0.05624 0.05850 0.05968 0.06597 0.07237 Eigenvalues --- 0.07932 0.08312 0.08406 0.09412 0.12679 Eigenvalues --- 0.14207 0.14966 0.15681 0.15984 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16014 0.16038 Eigenvalues --- 0.16054 0.16082 0.16159 0.16364 0.17283 Eigenvalues --- 0.17812 0.18832 0.19576 0.20295 0.21974 Eigenvalues --- 0.22445 0.22760 0.23056 0.24006 0.24021 Eigenvalues --- 0.24184 0.24438 0.24888 0.24992 0.25037 Eigenvalues --- 0.25113 0.25610 0.25793 0.26155 0.26453 Eigenvalues --- 0.27455 0.28488 0.28673 0.28958 0.30789 Eigenvalues --- 0.31039 0.31772 0.33151 0.34385 0.34441 Eigenvalues --- 0.34551 0.34668 0.34728 0.34868 0.35166 Eigenvalues --- 0.35351 0.35436 0.35470 0.35538 0.35623 Eigenvalues --- 0.35667 0.35688 0.35721 0.35964 0.36156 Eigenvalues --- 0.36259 0.40802 0.41223 0.41376 0.41729 Eigenvalues --- 0.42227 0.42599 0.44065 0.44432 0.45336 Eigenvalues --- 0.45718 0.46232 0.46370 0.46869 0.47127 Eigenvalues --- 0.47201 0.48300 0.49063 0.49742 0.50832 Eigenvalues --- 0.51239 0.53151 0.53738 0.55171 0.59646 Eigenvalues --- 0.62290 0.63868 1.25586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-9.77822833D-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= 4.03031633D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 -0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 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1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 -0.00000 0.00000 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-0.00142 D121 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000151 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.788037D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778980 2.571632 2 9 0 -3.577950 -1.141519 1.742144 3 9 0 -7.049229 -1.128220 -1.422014 4 8 0 -0.882561 0.275569 -1.279006 5 7 0 -2.123213 2.064601 0.713477 6 7 0 1.551765 -1.020314 0.239909 7 7 0 -1.800090 2.771360 -0.406099 8 7 0 -3.448376 3.818618 0.736200 9 7 0 8.669020 0.995277 -1.657392 10 6 0 -1.573940 -0.217084 -0.145683 11 6 0 -0.893072 -1.575061 0.259513 12 6 0 -1.444146 0.809581 1.015609 13 6 0 -3.058589 -0.466749 -0.481632 14 6 0 -0.817749 -2.545998 -0.933338 15 6 0 0.480077 -1.401036 0.869805 16 6 0 -3.987632 -0.912010 0.464225 17 6 0 -3.547646 -0.258121 -1.777350 18 6 0 2.666309 -0.991913 1.061879 19 6 0 -5.327001 -1.141917 0.182995 20 6 0 -4.884466 -0.474674 -2.111945 21 6 0 -3.106086 2.705564 1.374889 22 6 0 2.426609 -1.372718 2.361095 23 6 0 -5.751811 -0.913171 -1.120114 24 6 0 3.961474 -0.571615 0.496735 25 6 0 -2.626057 3.808177 -0.345831 26 6 0 5.140298 -0.573781 1.265518 27 6 0 4.034155 -0.154662 -0.844828 28 6 0 6.350458 -0.172476 0.718015 29 6 0 5.239556 0.248616 -1.403855 30 6 0 6.409255 0.243022 -0.624695 31 6 0 7.655309 0.657694 -1.194222 32 1 0 -1.532363 -2.017115 1.027986 33 1 0 -0.385839 1.023949 1.176959 34 1 0 -1.875792 0.421033 1.936858 35 1 0 -0.169075 -2.144336 -1.712789 36 1 0 -1.810883 -2.717475 -1.355349 37 1 0 -0.414387 -3.507634 -0.605133 38 1 0 -1.073536 1.232810 -1.346134 39 1 0 -2.850977 0.076210 -2.536228 40 1 0 -6.007232 -1.485288 0.952586 41 1 0 -5.250242 -0.309653 -3.118743 42 1 0 -3.527998 2.336175 2.298726 43 1 0 3.116161 -1.435550 3.189722 44 1 0 -2.627384 4.577360 -1.105667 45 1 0 5.118959 -0.893952 2.301289 46 1 0 3.130172 -0.150600 -1.441425 47 1 0 7.251172 -0.179683 1.321742 48 1 0 5.281540 0.568502 -2.439256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664956 4.289592 6.326047 0.000000 5 N 5.154171 3.667918 6.246605 2.951244 0.000000 6 N 2.575284 5.346529 8.760749 3.148390 4.821455 7 N 6.012508 4.804826 6.617573 2.798714 1.362853 8 N 7.242328 5.062773 6.488084 4.816395 2.198442 9 N 9.384058 12.888406 15.862786 9.586128 11.101205 10 C 3.910526 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741729 2.981235 6.412023 2.421942 1.458593 13 C 5.065704 2.381224 4.152959 2.433504 2.951431 14 C 3.921358 4.092612 6.409387 2.843401 5.066938 15 C 1.766359 4.158835 7.875107 3.047158 4.337303 16 C 5.270368 1.361466 3.602502 3.753753 3.521136 17 C 6.310496 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282986 10.028957 4.436297 5.692379 19 C 6.574145 2.343101 2.354211 4.888738 4.563708 20 C 7.453145 4.123792 2.364176 4.155947 4.696323 21 C 6.043654 3.893273 6.170004 4.229905 1.346974 22 C 1.723820 6.040802 10.206038 5.188236 5.935544 23 C 7.539402 3.601434 1.349327 5.014772 5.039435 24 C 3.997843 7.662816 11.190486 5.228351 6.634759 25 C 7.157141 5.455752 6.714956 4.048446 2.101200 26 C 4.722809 8.749706 12.494591 6.593241 7.747541 27 C 5.000041 8.100028 11.141022 4.954564 6.728047 28 C 6.100675 10.028019 13.603116 7.517007 8.763996 29 C 6.319860 9.464576 12.365688 6.123449 7.873453 30 C 6.794617 10.356792 13.551635 7.321186 8.826770 31 C 8.221954 11.749278 14.814345 8.546838 10.061719 32 H 2.777719 2.336903 6.101511 3.316753 4.136233 33 H 3.335430 3.898494 7.469087 2.615066 2.077556 34 H 3.494970 2.318798 6.359769 3.368894 2.063781 35 H 4.400176 4.956070 6.960859 2.559916 5.236466 36 H 4.789072 3.898798 5.474526 3.134633 5.219755 37 H 3.803966 4.595251 7.095775 3.871165 5.975669 38 H 5.272439 4.631089 6.425662 0.978411 2.456765 39 H 6.527217 4.507307 4.507488 2.344144 3.878650 40 H 6.968907 2.577400 2.617629 5.860279 5.267304 41 H 8.409396 5.207377 2.604860 4.775327 5.486465 42 H 5.952782 3.522305 6.184255 4.903529 2.135459 43 H 2.455541 6.855148 11.166813 6.235963 6.770072 44 H 8.088964 6.459038 7.225402 4.645413 3.142838 45 H 4.451579 8.718381 12.727241 7.085516 7.982684 46 H 4.934779 7.491056 10.226256 4.038567 6.094979 47 H 6.796707 10.879878 14.592100 8.551535 9.658462 48 H 7.142980 9.944790 12.488455 6.279182 8.185866 6 7 8 9 10 6 N 0.000000 7 N 5.101867 0.000000 8 N 6.975886 2.262398 0.000000 9 N 7.636601 10.692168 12.670115 0.000000 10 C 3.250213 3.008282 4.536312 10.424648 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595234 2.448781 3.626198 10.462099 1.555470 13 C 4.699194 3.474892 4.472070 11.876731 1.542523 14 C 3.052674 5.432980 7.086317 10.152028 2.572171 15 C 1.300090 4.923005 6.534170 8.898754 2.579136 16 C 5.544994 4.371500 4.769026 12.974198 2.584728 17 C 5.536629 3.756599 4.790364 12.281381 2.561159 18 C 1.385153 6.022118 7.786954 6.883015 4.476413 19 C 6.880076 5.300931 5.333121 14.277367 3.879280 20 C 6.874155 4.791661 5.348517 13.640540 3.859031 21 C 6.071731 2.209496 1.328148 12.278963 3.633385 22 C 2.321416 6.534197 8.006604 7.792517 4.860434 23 C 7.429896 5.449925 5.580461 14.556483 4.346108 24 C 2.464546 6.722069 8.616111 5.408919 5.583833 25 C 6.411834 1.326968 1.359084 11.713725 4.165302 26 C 3.758835 7.883734 9.661194 4.843265 6.870204 27 C 2.843988 6.541598 8.618287 4.844026 5.651852 28 C 4.896414 8.738491 10.580468 3.518798 7.971451 29 C 4.232251 7.544294 9.633531 3.518949 6.944321 30 C 5.093012 8.592649 10.574016 2.595936 8.010777 31 C 6.490431 9.720766 11.705118 1.164516 9.329722 32 H 3.335644 5.005773 6.149148 10.970596 2.149264 33 H 2.968397 2.749477 4.169362 9.488142 2.168208 34 H 4.087207 3.319520 3.931690 11.155332 2.198928 35 H 2.835091 5.341509 7.232439 9.379347 2.853728 36 H 4.090551 5.570323 7.055244 11.122235 2.787721 37 H 3.281252 6.433160 8.042278 10.192730 3.519002 38 H 3.805825 1.943883 4.081958 9.750420 1.947738 39 H 5.319157 3.592443 5.007124 11.589968 2.726087 40 H 7.606744 6.137192 5.892876 15.111504 4.740107 41 H 7.619244 5.362334 5.928737 14.056465 4.728938 42 H 6.427187 3.239001 2.155334 12.892482 4.038887 43 H 3.364692 7.402536 8.758950 7.761293 5.882739 44 H 7.114058 2.106050 2.154574 11.863577 5.001801 45 H 4.121909 8.284788 9.902377 5.642984 7.158262 46 H 2.464682 5.823850 7.985865 5.660257 4.879757 47 H 5.861763 9.675713 11.437202 3.502294 8.946358 48 H 4.859371 7.689980 9.841657 3.502637 7.271535 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090094 0.000000 15 C 1.512706 2.934402 3.901465 2.499323 0.000000 16 C 3.171411 3.120452 1.398579 3.830307 4.512656 17 C 3.595817 3.655861 1.400567 3.660474 4.953406 18 C 3.695003 4.488135 5.952536 4.305199 2.232462 19 C 4.455692 4.424721 2.458307 4.852936 5.853290 20 C 4.771361 4.823557 2.447817 4.713564 6.207036 21 C 4.946235 2.546739 3.675934 6.176026 5.475385 22 C 3.934193 4.642791 6.244139 4.770297 2.452292 23 C 5.093997 5.107364 2.803640 5.200574 6.560047 24 C 4.962841 5.603361 7.088687 5.365098 3.598228 25 C 5.687612 3.498859 4.298897 6.632547 6.185608 26 C 6.198077 6.732833 8.383659 6.650033 4.749590 27 C 5.245442 5.865387 7.108891 5.409926 4.138223 28 C 7.392306 7.861859 9.489779 7.729409 5.999481 29 C 6.610727 7.130242 8.379825 6.687467 5.526620 30 C 7.577020 8.042853 9.495490 7.752644 6.331794 31 C 8.953958 9.365175 10.796285 9.062253 7.744840 32 H 1.093004 2.828099 2.648008 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169463 2.593204 34 H 2.786327 1.089031 2.834829 4.261543 3.163646 35 H 2.176745 4.218481 3.560806 1.090713 2.764721 36 H 2.180657 4.265684 2.717705 1.092617 3.454392 37 H 2.170620 4.724992 4.031630 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809885 3.776406 39 H 3.791602 3.890057 2.135245 3.685003 4.987909 40 H 5.161690 5.108048 3.433496 5.622504 6.488384 41 H 5.656748 5.729914 3.432546 5.424410 7.066554 42 H 5.137994 2.884323 3.975816 6.451922 5.663322 43 H 4.967850 5.528451 7.248789 5.805890 3.511715 44 H 6.536347 4.482859 5.100823 7.351647 7.021398 45 H 6.385709 6.901402 8.648667 6.959639 4.881138 46 H 4.594428 5.280468 6.270719 4.645661 3.732074 47 H 8.330913 8.756763 10.470231 8.705879 6.895192 48 H 7.071354 7.564989 8.629125 7.012078 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681205 6.871165 0.000000 19 C 1.387753 2.791084 8.042881 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349139 6.862205 4.599585 5.043268 22 C 6.704689 7.352603 1.374930 8.057038 8.617795 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956457 7.852173 1.474276 9.311253 9.223083 25 C 4.978980 4.408328 7.282284 5.663761 5.153870 26 C 9.169273 9.210812 2.517325 10.538453 10.578893 27 C 8.163104 7.639634 2.491490 9.469020 9.013867 28 C 10.367614 10.208165 3.789811 11.729838 11.589802 29 C 9.485662 8.809722 3.773640 10.775147 10.174496 30 C 10.517372 10.035918 4.287102 11.845258 11.413813 31 C 11.864758 11.255441 5.718507 13.178608 12.624200 32 H 2.750896 3.876252 4.322157 3.984878 4.845088 33 H 4.150763 4.513166 3.659584 5.485801 5.770650 34 H 2.899228 4.129368 4.836598 4.174889 5.123203 35 H 4.565018 3.869976 4.131133 5.585967 5.018168 36 H 3.362854 3.040206 5.372691 4.148730 3.879369 37 H 4.544102 4.663768 4.312595 5.509222 5.608113 38 H 4.045937 2.920624 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688250 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758638 4.831682 7.139706 4.450826 5.403230 43 H 7.626683 8.394311 2.219661 8.967363 9.645775 44 H 5.869243 4.967889 7.983624 6.454356 5.624061 45 H 9.290055 9.599459 2.749768 10.661460 10.941706 46 H 7.407724 6.687126 2.681326 8.668634 8.049164 47 H 11.295235 11.234989 4.663498 12.666217 12.615503 48 H 9.825460 8.892466 4.640288 11.060871 10.224628 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130316 8.900368 0.000000 24 C 7.839736 2.544290 9.852855 0.000000 25 C 2.099300 7.726485 5.714978 7.955379 0.000000 26 C 8.875185 3.033595 11.155468 1.407359 9.061693 27 C 8.005690 3.787586 9.819178 1.406742 7.766049 28 C 9.906605 4.420054 12.263452 2.432184 9.877003 29 C 9.132785 4.971544 11.056238 2.432801 8.698147 30 C 10.030163 5.233262 12.225946 2.812983 9.717251 31 C 11.251744 6.640946 13.499036 4.244403 10.786649 32 H 4.990054 4.226806 4.861765 5.705606 6.084206 33 H 3.204177 3.880213 6.150010 4.680562 3.884507 34 H 2.654904 4.680617 5.113580 6.093683 4.152868 35 H 6.456107 4.891779 5.747518 4.941344 6.583141 36 H 6.208148 5.794538 4.340709 6.430788 6.653403 37 H 7.054754 4.628999 5.956889 5.383538 7.647209 38 H 3.701923 5.725674 5.151949 5.657158 3.169139 39 H 4.719684 7.344118 3.376254 7.485187 4.333129 40 H 5.114511 8.551389 2.165327 10.020863 6.413969 41 H 5.820795 9.491721 2.147166 9.899293 5.615328 42 H 1.080709 7.015491 5.214600 8.233747 3.158159 43 H 7.691476 1.079839 9.873625 2.951798 8.542241 44 H 3.144191 8.541939 6.317293 8.514264 1.081201 45 H 9.025858 2.735241 11.396491 2.167969 9.439415 46 H 7.414864 4.055581 8.920447 2.150531 7.071521 47 H 10.751756 5.077400 13.250593 3.414141 10.781627 48 H 9.458700 5.912896 11.210278 3.415039 8.798182 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161355 8.101706 7.543625 8.420741 33 H 5.753154 5.001309 6.857095 6.237533 7.073126 34 H 7.117996 6.557185 8.337206 7.862459 8.673825 35 H 6.287002 4.730677 7.231967 5.922411 7.082221 36 H 7.731966 6.402587 8.796780 7.649101 8.767501 37 H 6.554492 5.575788 7.657488 6.834797 7.786521 38 H 6.978268 5.316474 7.832702 6.389609 7.582369 39 H 8.873344 7.093601 9.763111 8.171213 9.456938 40 H 11.189111 10.287406 12.429441 11.621080 12.635032 41 H 11.280728 9.560060 12.219483 10.643701 11.936063 42 H 9.201886 8.559927 10.313867 9.743562 10.567719 43 H 2.922728 4.331395 4.262085 5.333496 5.311484 44 H 9.617362 8.175339 10.319322 8.984191 10.033876 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391467 3.253425 0.000000 34 H 10.035016 2.624606 1.777895 0.000000 35 H 8.327141 3.063753 4.293676 4.776392 0.000000 36 H 10.051196 2.499673 4.737255 4.548964 1.775327 37 H 9.100384 2.477619 4.869488 4.902229 1.773601 38 H 8.749090 4.050800 2.623461 3.475720 3.515338 39 H 10.607599 4.338706 4.556629 4.591120 3.577914 40 H 13.995221 4.506992 6.160087 4.655282 6.451561 41 H 13.084066 5.825238 6.625252 6.122084 5.582206 42 H 11.835723 4.954641 3.585172 2.555093 6.888366 43 H 6.648647 5.159466 4.729096 5.471394 5.943884 44 H 11.004790 7.017025 4.781385 5.205469 7.182832 45 H 4.589039 6.864611 5.936773 7.126608 6.755708 46 H 4.603403 5.596526 4.538484 6.066237 3.864408 47 H 2.682276 8.978471 7.732634 9.167371 8.253987 48 H 2.681948 8.070716 6.738222 8.390442 6.131595 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018522 4.843075 0.000000 39 H 3.206391 4.744474 2.431737 0.000000 40 H 4.945118 6.147868 6.083875 4.957019 0.000000 41 H 4.553718 6.319083 4.792307 2.498937 4.304749 42 H 6.468394 7.230288 4.530651 5.379830 4.749976 43 H 6.824717 5.582045 6.726640 8.407059 9.393804 44 H 7.344633 8.397322 3.695712 4.728303 7.239853 45 H 8.044809 6.774699 7.494919 9.373508 11.223227 46 H 5.568688 4.953076 4.426518 6.084749 9.539645 47 H 9.784071 8.576066 8.855137 10.816784 13.327646 48 H 7.891449 7.240338 6.482531 8.147980 11.964908 41 42 43 44 45 41 H 0.000000 42 H 6.270207 0.000000 43 H 10.538551 7.691854 0.000000 44 H 5.900403 4.174195 9.359154 0.000000 45 H 11.714883 9.230579 2.256954 10.077125 0.000000 46 H 8.548100 8.031438 4.806123 7.457600 4.302994 47 H 13.267258 11.111909 4.707958 11.229766 2.452759 48 H 10.590151 10.157809 6.355351 8.966632 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690225 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1371923298 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2350 2262. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3398 452. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 -0.000003384 -0.000002417 2 9 0.000000440 -0.000002916 -0.000000848 3 9 -0.000000125 0.000000850 -0.000000237 4 8 -0.000000268 0.000001630 0.000000740 5 7 -0.000000202 -0.000001264 0.000003302 6 7 0.000000249 -0.000000085 -0.000001537 7 7 -0.000000521 -0.000000005 0.000004562 8 7 -0.000000530 -0.000001455 0.000005878 9 7 -0.000000425 0.000003526 0.000000017 10 6 -0.000000148 -0.000000020 0.000000065 11 6 0.000000312 -0.000000578 -0.000001914 12 6 -0.000000043 -0.000001440 0.000001414 13 6 -0.000000047 0.000000143 -0.000000018 14 6 0.000000185 0.000001139 -0.000003157 15 6 0.000000270 -0.000001140 -0.000001804 16 6 0.000000348 -0.000001208 -0.000000527 17 6 -0.000000175 0.000001869 0.000000514 18 6 0.000000331 -0.000001079 -0.000001645 19 6 0.000000189 -0.000001081 -0.000000488 20 6 -0.000000252 0.000002137 0.000000260 21 6 0.000000085 -0.000002545 0.000004110 22 6 0.000000619 -0.000002813 -0.000002185 23 6 -0.000000101 0.000000614 -0.000000139 24 6 0.000000163 -0.000000105 -0.000001295 25 6 -0.000000736 0.000000233 0.000005657 26 6 0.000000243 -0.000000953 -0.000001545 27 6 -0.000000136 0.000001704 -0.000000685 28 6 0.000000132 -0.000000012 -0.000001244 29 6 -0.000000255 0.000002669 -0.000000418 30 6 -0.000000113 0.000001767 -0.000000593 31 6 -0.000000354 0.000002752 -0.000000240 32 1 0.000000473 -0.000001642 -0.000002350 33 1 0.000000040 -0.000001707 0.000001574 34 1 0.000000271 -0.000002919 0.000000996 35 1 0.000000025 0.000002279 -0.000002763 36 1 0.000000169 0.000001548 -0.000003270 37 1 0.000000422 0.000000721 -0.000004575 38 1 -0.000000428 0.000001619 0.000001942 39 1 -0.000000485 0.000003005 0.000000705 40 1 0.000000355 -0.000002223 -0.000000878 41 1 -0.000000492 0.000003432 0.000000586 42 1 0.000000010 -0.000003663 0.000003900 43 1 0.000000727 -0.000003887 -0.000002352 44 1 -0.000000889 0.000001121 0.000006775 45 1 0.000000482 -0.000002371 -0.000001931 46 1 -0.000000244 0.000002393 -0.000000623 47 1 0.000000228 -0.000000715 -0.000001332 48 1 -0.000000499 0.000004060 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000282 RMS 0.000000046 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 73 DE= -2.27D-12 DEPred=-3.79D-12 R= 6.00D-01 Trust test= 6.00D-01 RLast= 5.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00029 0.00236 0.00283 0.00310 0.00534 Eigenvalues --- 0.00709 0.00966 0.01418 0.01437 0.01476 Eigenvalues --- 0.01747 0.01772 0.01956 0.02007 0.02027 Eigenvalues --- 0.02081 0.02089 0.02107 0.02124 0.02131 Eigenvalues --- 0.02146 0.02147 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02266 0.02405 Eigenvalues --- 0.02445 0.02685 0.02925 0.03784 0.04727 Eigenvalues --- 0.04831 0.04991 0.05345 0.05507 0.05622 Eigenvalues --- 0.05655 0.05872 0.05953 0.06608 0.07263 Eigenvalues --- 0.07945 0.08321 0.08411 0.09418 0.12640 Eigenvalues --- 0.14300 0.14996 0.15791 0.15983 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16039 Eigenvalues --- 0.16054 0.16083 0.16160 0.16369 0.17316 Eigenvalues --- 0.17819 0.18900 0.19561 0.20273 0.21992 Eigenvalues --- 0.22444 0.22776 0.23071 0.24002 0.24025 Eigenvalues --- 0.24201 0.24434 0.24894 0.24993 0.25065 Eigenvalues --- 0.25144 0.25616 0.25810 0.26156 0.26464 Eigenvalues --- 0.27523 0.28542 0.28745 0.29045 0.30809 Eigenvalues --- 0.31216 0.31861 0.33131 0.34386 0.34442 Eigenvalues --- 0.34552 0.34668 0.34732 0.34872 0.35170 Eigenvalues --- 0.35348 0.35437 0.35478 0.35538 0.35626 Eigenvalues --- 0.35669 0.35701 0.35746 0.35966 0.36158 Eigenvalues --- 0.36270 0.40796 0.41261 0.41390 0.41869 Eigenvalues --- 0.42255 0.42612 0.44092 0.44435 0.45332 Eigenvalues --- 0.45733 0.46243 0.46376 0.46863 0.47122 Eigenvalues --- 0.47209 0.48395 0.49092 0.49747 0.50979 Eigenvalues --- 0.51233 0.53117 0.53747 0.55225 0.59607 Eigenvalues --- 0.62452 0.63773 1.25695 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-3.19319071D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.13413 0.86587 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 0.00000 2.50761 R13 2.50984 0.00000 -0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 0.00000 2.56830 R15 2.20062 0.00000 -0.00000 0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 0.00000 0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 -0.00000 0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 0.00000 -0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 -0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 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0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 0.00000 0.00000 -0.00000 0.00000 -0.00206 D99 -0.00195 0.00000 -0.00000 0.00000 -0.00000 -0.00195 D100 3.13818 0.00000 0.00000 -0.00000 0.00000 3.13818 D101 -3.13941 -0.00000 -0.00000 0.00000 -0.00000 -3.13941 D102 0.00554 -0.00000 -0.00000 -0.00000 -0.00000 0.00553 D103 0.00168 0.00000 -0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 -0.00000 -0.00000 -0.00000 -3.13656 D105 3.13987 0.00000 0.00000 -0.00000 0.00000 3.13987 D106 -0.00021 0.00000 0.00000 -0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D108 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 -0.00000 0.00000 0.00000 0.00000 3.13729 D112 -0.00267 -0.00000 0.00000 0.00000 0.00000 -0.00267 D113 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-8.883892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778977 2.571630 2 9 0 -3.577950 -1.141525 1.742140 3 9 0 -7.049228 -1.128220 -1.422019 4 8 0 -0.882561 0.275575 -1.279003 5 7 0 -2.123216 2.064601 0.713484 6 7 0 1.551766 -1.020313 0.239907 7 7 0 -1.800094 2.771363 -0.406090 8 7 0 -3.448382 3.818616 0.736211 9 7 0 8.669024 0.995264 -1.657396 10 6 0 -1.573940 -0.217082 -0.145682 11 6 0 -0.893071 -1.575059 0.259510 12 6 0 -1.444148 0.809580 1.015612 13 6 0 -3.058589 -0.466747 -0.481632 14 6 0 -0.817748 -2.545994 -0.933343 15 6 0 0.480078 -1.401034 0.869803 16 6 0 -3.987632 -0.912012 0.464222 17 6 0 -3.547646 -0.258116 -1.777350 18 6 0 2.666310 -0.991911 1.061877 19 6 0 -5.327000 -1.141921 0.182991 20 6 0 -4.884465 -0.474669 -2.111946 21 6 0 -3.106091 2.705560 1.374897 22 6 0 2.426609 -1.372716 2.361094 23 6 0 -5.751810 -0.913171 -1.120117 24 6 0 3.961475 -0.571615 0.496734 25 6 0 -2.626063 3.808178 -0.345820 26 6 0 5.140295 -0.573758 1.265524 27 6 0 4.034162 -0.154687 -0.844837 28 6 0 6.350455 -0.172456 0.718021 29 6 0 5.239564 0.248588 -1.403865 30 6 0 6.409258 0.243016 -0.624698 31 6 0 7.655313 0.657685 -1.194225 32 1 0 -1.532362 -2.017115 1.027982 33 1 0 -0.385842 1.023948 1.176964 34 1 0 -1.875794 0.421030 1.936860 35 1 0 -0.169074 -2.144329 -1.712793 36 1 0 -1.810882 -2.717470 -1.355354 37 1 0 -0.414385 -3.507630 -0.605140 38 1 0 -1.073538 1.232816 -1.346129 39 1 0 -2.850976 0.076218 -2.536227 40 1 0 -6.007232 -1.485294 0.952580 41 1 0 -5.250241 -0.309645 -3.118744 42 1 0 -3.528002 2.336168 2.298733 43 1 0 3.116160 -1.435549 3.189720 44 1 0 -2.627390 4.577364 -1.105654 45 1 0 5.118951 -0.893908 2.301302 46 1 0 3.130182 -0.150642 -1.441440 47 1 0 7.251165 -0.179645 1.321753 48 1 0 5.281552 0.568454 -2.439272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664954 4.289592 6.326047 0.000000 5 N 5.154168 3.667918 6.246605 2.951244 0.000000 6 N 2.575284 5.346530 8.760750 3.148390 4.821458 7 N 6.012505 4.804826 6.617572 2.798714 1.362852 8 N 7.242324 5.062773 6.488084 4.816395 2.198442 9 N 9.384058 12.888409 15.862788 9.586131 11.101216 10 C 3.910525 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741726 2.981235 6.412023 2.421942 1.458593 13 C 5.065703 2.381224 4.152959 2.433504 2.951431 14 C 3.921360 4.092611 6.409386 2.843401 5.066938 15 C 1.766359 4.158835 7.875107 3.047158 4.337303 16 C 5.270367 1.361466 3.602502 3.753753 3.521136 17 C 6.310495 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282987 10.028958 4.436297 5.692381 19 C 6.574145 2.343101 2.354211 4.888738 4.563708 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043650 3.893274 6.170004 4.229905 1.346974 22 C 1.723820 6.040802 10.206038 5.188234 5.935543 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662817 11.190487 5.228352 6.634763 25 C 7.157137 5.455752 6.714955 4.048446 2.101200 26 C 4.722809 8.749704 12.494590 6.593237 7.747533 27 C 5.000041 8.100034 11.141025 4.954573 6.728068 28 C 6.100675 10.028018 13.603115 7.517005 8.763991 29 C 6.319860 9.464582 12.365692 6.123458 7.873474 30 C 6.794617 10.356795 13.551637 7.321189 8.826779 31 C 8.221954 11.749281 14.814347 8.546841 10.061729 32 H 2.777719 2.336902 6.101512 3.316753 4.136233 33 H 3.335426 3.898494 7.469087 2.615066 2.077556 34 H 3.494967 2.318799 6.359769 3.368894 2.063781 35 H 4.400177 4.956069 6.960858 2.559916 5.236466 36 H 4.789074 3.898796 5.474525 3.134634 5.219755 37 H 3.803969 4.595250 7.095775 3.871165 5.975669 38 H 5.272437 4.631089 6.425661 0.978411 2.456765 39 H 6.527216 4.507307 4.507488 2.344144 3.878649 40 H 6.968907 2.577400 2.617629 5.860279 5.267305 41 H 8.409396 5.207377 2.604860 4.775327 5.486465 42 H 5.952778 3.522306 6.184256 4.903529 2.135459 43 H 2.455541 6.855148 11.166813 6.235961 6.770071 44 H 8.088960 6.459039 7.225401 4.645413 3.142838 45 H 4.451579 8.718376 12.727239 7.085508 7.982664 46 H 4.934780 7.491066 10.226261 4.038583 6.095014 47 H 6.796707 10.879875 14.592098 8.551530 9.658450 48 H 7.142980 9.944798 12.488460 6.279195 8.185897 6 7 8 9 10 6 N 0.000000 7 N 5.101870 0.000000 8 N 6.975889 2.262398 0.000000 9 N 7.636601 10.692180 12.670130 0.000000 10 C 3.250215 3.008282 4.536312 10.424652 0.000000 11 C 2.507061 4.489665 5.987369 10.085373 1.572216 12 C 3.595237 2.448781 3.626198 10.462108 1.555470 13 C 4.699194 3.474891 4.472070 11.876734 1.542523 14 C 3.052673 5.432980 7.086318 10.152025 2.572171 15 C 1.300090 4.923006 6.534171 8.898754 2.579136 16 C 5.544995 4.371500 4.769026 12.974201 2.584728 17 C 5.536630 3.756598 4.790364 12.281383 2.561159 18 C 1.385154 6.022119 7.786956 6.883015 4.476414 19 C 6.880076 5.300931 5.333121 14.277369 3.879280 20 C 6.874155 4.791660 5.348517 13.640542 3.859031 21 C 6.071735 2.209496 1.328148 12.278975 3.633385 22 C 2.321416 6.534196 8.006602 7.792518 4.860433 23 C 7.429897 5.449925 5.580461 14.556485 4.346108 24 C 2.464546 6.722073 8.616116 5.408919 5.583835 25 C 6.411837 1.326968 1.359084 11.713740 4.165302 26 C 3.758835 7.883725 9.661184 4.843265 6.870202 27 C 2.843988 6.541621 8.618312 4.844026 5.651860 28 C 4.896414 8.738486 10.580462 3.518798 7.971450 29 C 4.232251 7.544318 9.633557 3.518949 6.944329 30 C 5.093012 8.592659 10.574027 2.595936 8.010780 31 C 6.490431 9.720777 11.705132 1.164516 9.329725 32 H 3.335644 5.005773 6.149148 10.970595 2.149264 33 H 2.968401 2.749478 4.169362 9.488151 2.168208 34 H 4.087210 3.319520 3.931690 11.155340 2.198928 35 H 2.835090 5.341509 7.232440 9.379344 2.853728 36 H 4.090550 5.570324 7.055244 11.122232 2.787721 37 H 3.281250 6.433161 8.042278 10.192724 3.519002 38 H 3.805827 1.943883 4.081958 9.750427 1.947738 39 H 5.319158 3.592442 5.007123 11.589970 2.726087 40 H 7.606744 6.137191 5.892876 15.111507 4.740107 41 H 7.619244 5.362333 5.928736 14.056467 4.728938 42 H 6.427190 3.239001 2.155334 12.892494 4.038887 43 H 3.364692 7.402535 8.758948 7.761294 5.882739 44 H 7.114061 2.106050 2.154574 11.863593 5.001801 45 H 4.121909 8.284767 9.902352 5.642984 7.158255 46 H 2.464681 5.823889 7.985905 5.660257 4.879771 47 H 5.861763 9.675701 11.437187 3.502294 8.946354 48 H 4.859371 7.690016 9.841696 3.502637 7.271547 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090094 0.000000 15 C 1.512706 2.934403 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830306 4.512656 17 C 3.595817 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488137 5.952536 4.305198 2.232462 19 C 4.455692 4.424721 2.458307 4.852935 5.853290 20 C 4.771361 4.823557 2.447817 4.713563 6.207036 21 C 4.946235 2.546739 3.675934 6.176026 5.475385 22 C 3.934193 4.642789 6.244139 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200573 6.560047 24 C 4.962841 5.603364 7.088688 5.365097 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198078 6.732827 8.383657 6.650038 4.749590 27 C 5.245442 5.865404 7.108897 5.409918 4.138223 28 C 7.392306 7.861857 9.489778 7.729412 5.999481 29 C 6.610727 7.130258 8.379831 6.687459 5.526620 30 C 7.577020 8.042860 9.495492 7.752642 6.331794 31 C 8.953958 9.365183 10.796288 9.062250 7.744840 32 H 1.093004 2.828098 2.648008 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169463 2.593204 34 H 2.786327 1.089031 2.834829 4.261543 3.163646 35 H 2.176745 4.218481 3.560805 1.090713 2.764721 36 H 2.180657 4.265684 2.717705 1.092617 3.454392 37 H 2.170620 4.724992 4.031630 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809885 3.776406 39 H 3.791603 3.890057 2.135245 3.685003 4.987909 40 H 5.161690 5.108048 3.433496 5.622503 6.488385 41 H 5.656748 5.729913 3.432546 5.424410 7.066554 42 H 5.137995 2.884323 3.975816 6.451922 5.663323 43 H 4.967850 5.528450 7.248789 5.805891 3.511715 44 H 6.536348 4.482859 5.100822 7.351647 7.021398 45 H 6.385710 6.901387 8.648662 6.959649 4.881139 46 H 4.594427 5.280495 6.270729 4.645645 3.732074 47 H 8.330914 8.756755 10.470228 8.705884 6.895193 48 H 7.071353 7.565012 8.629134 7.012066 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681206 6.871165 0.000000 19 C 1.387753 2.791084 8.042882 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833181 4.349139 6.862207 4.599586 5.043268 22 C 6.704689 7.352603 1.374930 8.057038 8.617794 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956458 7.852174 1.474276 9.311254 9.223083 25 C 4.978980 4.408327 7.282285 5.663761 5.153869 26 C 9.169272 9.210810 2.517325 10.538451 10.578891 27 C 8.163109 7.639639 2.491490 9.469024 9.013870 28 C 10.367613 10.208164 3.789811 11.729837 11.589800 29 C 9.485667 8.809727 3.773640 10.775152 10.174499 30 C 10.517374 10.035919 4.287102 11.845260 11.413815 31 C 11.864761 11.255443 5.718507 13.178610 12.624202 32 H 2.750896 3.876253 4.322157 3.984878 4.845089 33 H 4.150763 4.513166 3.659585 5.485802 5.770650 34 H 2.899228 4.129368 4.836600 4.174889 5.123203 35 H 4.565017 3.869976 4.131133 5.585966 5.018167 36 H 3.362853 3.040206 5.372691 4.148729 3.879369 37 H 4.544102 4.663769 4.312594 5.509221 5.608113 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688251 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758639 4.831682 7.139707 4.450827 5.403230 43 H 7.626683 8.394310 2.219661 8.967363 9.645775 44 H 5.869243 4.967888 7.983625 6.454356 5.624060 45 H 9.290051 9.599455 2.749769 10.661457 10.941703 46 H 7.407733 6.687135 2.681326 8.668641 8.049170 47 H 11.295233 11.234986 4.663498 12.666215 12.615501 48 H 9.825468 8.892474 4.640288 11.060878 10.224634 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130316 8.900368 0.000000 24 C 7.839740 2.544290 9.852856 0.000000 25 C 2.099300 7.726483 5.714978 7.955384 0.000000 26 C 8.875176 3.033595 11.155466 1.407359 9.061683 27 C 8.005713 3.787586 9.819181 1.406742 7.766074 28 C 9.906600 4.420054 12.263451 2.432184 9.876997 29 C 9.132808 4.971544 11.056242 2.432801 8.698173 30 C 10.030173 5.233262 12.225947 2.812984 9.717262 31 C 11.251755 6.640946 13.499038 4.244403 10.786662 32 H 4.990054 4.226806 4.861766 5.705606 6.084206 33 H 3.204177 3.880212 6.150010 4.680566 3.884507 34 H 2.654903 4.680616 5.113580 6.093686 4.152868 35 H 6.456107 4.891780 5.747517 4.941343 6.583141 36 H 6.208148 5.794539 4.340708 6.430788 6.653403 37 H 7.054754 4.629001 5.956889 5.383536 7.647210 38 H 3.701923 5.725672 5.151949 5.657161 3.169139 39 H 4.719684 7.344118 3.376254 7.485187 4.333128 40 H 5.114512 8.551389 2.165327 10.020864 6.413969 41 H 5.820795 9.491721 2.147166 9.899294 5.615326 42 H 1.080709 7.015490 5.214601 8.233752 3.158159 43 H 7.691474 1.079839 9.873625 2.951799 8.542239 44 H 3.144191 8.541937 6.317292 8.514269 1.081201 45 H 9.025835 2.735240 11.396487 2.167969 9.439391 46 H 7.414900 4.055581 8.920453 2.150531 7.071563 47 H 10.751743 5.077400 13.250591 3.414141 10.781613 48 H 9.458734 5.912897 11.210283 3.415039 8.798223 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753146 5.001329 6.857092 6.237552 7.073134 34 H 7.117991 6.557199 8.337204 7.862474 8.673832 35 H 6.287007 4.730668 7.231970 5.922403 7.082219 36 H 7.731970 6.402579 8.796783 7.649094 8.767499 37 H 6.554499 5.575774 7.657493 6.834784 7.786516 38 H 6.978263 5.316489 7.832699 6.389623 7.582374 39 H 8.873341 7.093606 9.763109 8.171217 9.456940 40 H 11.189110 10.287410 12.429440 11.621084 12.635034 41 H 11.280726 9.560063 12.219481 10.643704 11.936064 42 H 9.201878 8.559948 10.313862 9.743584 10.567728 43 H 2.922728 4.331395 4.262084 5.333496 5.311484 44 H 9.617352 8.175366 10.319316 8.984219 10.033888 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391476 3.253425 0.000000 34 H 10.035024 2.624606 1.777895 0.000000 35 H 8.327138 3.063753 4.293677 4.776392 0.000000 36 H 10.051193 2.499673 4.737255 4.548964 1.775327 37 H 9.100379 2.477619 4.869488 4.902229 1.773601 38 H 8.749096 4.050800 2.623462 3.475720 3.515339 39 H 10.607601 4.338707 4.556629 4.591120 3.577914 40 H 13.995223 4.506992 6.160087 4.655283 6.451560 41 H 13.084067 5.825239 6.625251 6.122084 5.582205 42 H 11.835734 4.954640 3.585171 2.555093 6.888366 43 H 6.648648 5.159466 4.729095 5.471394 5.943885 44 H 11.004804 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936755 7.126594 6.755718 46 H 4.603403 5.596524 4.538516 6.066260 3.864390 47 H 2.682276 8.978472 7.732625 9.167364 8.253993 48 H 2.681948 8.070715 6.738248 8.390463 6.131581 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018523 4.843075 0.000000 39 H 3.206392 4.744475 2.431736 0.000000 40 H 4.945116 6.147867 6.083874 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468394 7.230288 4.530651 5.379830 4.749977 43 H 6.824717 5.582046 6.726639 8.407058 9.393804 44 H 7.344633 8.397323 3.695712 4.728302 7.239853 45 H 8.044818 6.774715 7.494907 9.373504 11.223223 46 H 5.568674 4.953051 4.426545 6.084758 9.539652 47 H 9.784077 8.576075 8.855130 10.816780 13.327644 48 H 7.891438 7.240317 6.482553 8.147988 11.964915 41 42 43 44 45 41 H 0.000000 42 H 6.270207 0.000000 43 H 10.538551 7.691853 0.000000 44 H 5.900401 4.174195 9.359152 0.000000 45 H 11.714879 9.230558 2.256953 10.077101 0.000000 46 H 8.548106 8.031471 4.806124 7.457643 4.302994 47 H 13.267255 11.111897 4.707957 11.229750 2.452758 48 H 10.590156 10.157841 6.355352 8.966675 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690226 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1370262854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 363. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 363. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1480 488. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.85D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003386 -0.000002415 2 9 0.000000454 -0.000002917 -0.000000821 3 9 -0.000000081 0.000000859 -0.000000224 4 8 -0.000000262 0.000001601 0.000000701 5 7 -0.000000159 -0.000001337 0.000003315 6 7 0.000000202 -0.000000077 -0.000001520 7 7 -0.000000507 0.000000187 0.000004330 8 7 -0.000000450 -0.000001525 0.000005862 9 7 -0.000000474 0.000003518 0.000000040 10 6 -0.000000064 -0.000000038 0.000000057 11 6 0.000000327 -0.000000565 -0.000001891 12 6 0.000000006 -0.000001570 0.000001436 13 6 0.000000003 0.000000165 0.000000022 14 6 0.000000194 0.000001148 -0.000003162 15 6 0.000000305 -0.000001138 -0.000001840 16 6 0.000000251 -0.000001236 -0.000000466 17 6 -0.000000257 0.000001871 0.000000390 18 6 0.000000338 -0.000001079 -0.000001662 19 6 0.000000158 -0.000001068 -0.000000548 20 6 -0.000000280 0.000002121 0.000000296 21 6 -0.000000131 -0.000002342 0.000004202 22 6 0.000000615 -0.000002832 -0.000002172 23 6 -0.000000083 0.000000623 -0.000000131 24 6 0.000000164 -0.000000103 -0.000001304 25 6 -0.000000720 0.000000127 0.000005739 26 6 0.000000233 -0.000000973 -0.000001535 27 6 -0.000000149 0.000001710 -0.000000680 28 6 0.000000133 -0.000000046 -0.000001173 29 6 -0.000000325 0.000002684 -0.000000449 30 6 -0.000000174 0.000001762 -0.000000572 31 6 -0.000000185 0.000002799 -0.000000319 32 1 0.000000457 -0.000001643 -0.000002346 33 1 0.000000048 -0.000001689 0.000001573 34 1 0.000000254 -0.000002925 0.000001017 35 1 0.000000023 0.000002278 -0.000002760 36 1 0.000000162 0.000001547 -0.000003270 37 1 0.000000419 0.000000726 -0.000004571 38 1 -0.000000429 0.000001640 0.000001968 39 1 -0.000000463 0.000002998 0.000000704 40 1 0.000000369 -0.000002214 -0.000000879 41 1 -0.000000482 0.000003428 0.000000592 42 1 0.000000023 -0.000003678 0.000003912 43 1 0.000000742 -0.000003883 -0.000002350 44 1 -0.000000885 0.000001094 0.000006787 45 1 0.000000483 -0.000002400 -0.000001943 46 1 -0.000000240 0.000002417 -0.000000615 47 1 0.000000247 -0.000000736 -0.000001338 48 1 -0.000000497 0.000004094 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006787 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000022 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 74 DE= 5.09D-11 DEPred=-8.88D-12 R=-5.73D+00 Trust test=-5.73D+00 RLast= 4.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00040 0.00237 0.00268 0.00309 0.00529 Eigenvalues --- 0.00708 0.00965 0.01420 0.01440 0.01478 Eigenvalues --- 0.01742 0.01769 0.01954 0.02006 0.02027 Eigenvalues --- 0.02081 0.02089 0.02107 0.02124 0.02132 Eigenvalues --- 0.02145 0.02147 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02406 Eigenvalues --- 0.02445 0.02679 0.02915 0.03784 0.04523 Eigenvalues --- 0.04808 0.04916 0.05324 0.05504 0.05596 Eigenvalues --- 0.05624 0.05840 0.05956 0.06596 0.07226 Eigenvalues --- 0.07943 0.08297 0.08406 0.09410 0.12613 Eigenvalues --- 0.14141 0.14915 0.15651 0.15981 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16015 0.16040 Eigenvalues --- 0.16057 0.16075 0.16157 0.16344 0.17255 Eigenvalues --- 0.17809 0.18843 0.19457 0.20246 0.21970 Eigenvalues --- 0.22446 0.22747 0.23009 0.23982 0.24004 Eigenvalues --- 0.24196 0.24416 0.24895 0.24991 0.25027 Eigenvalues --- 0.25110 0.25611 0.25796 0.26149 0.26442 Eigenvalues --- 0.27412 0.28546 0.28678 0.28966 0.30782 Eigenvalues --- 0.31027 0.31795 0.33338 0.34345 0.34440 Eigenvalues --- 0.34552 0.34674 0.34730 0.34869 0.35170 Eigenvalues --- 0.35324 0.35436 0.35470 0.35538 0.35623 Eigenvalues --- 0.35669 0.35690 0.35730 0.35965 0.36158 Eigenvalues --- 0.36326 0.40795 0.41255 0.41395 0.41702 Eigenvalues --- 0.42222 0.42602 0.44055 0.44358 0.45339 Eigenvalues --- 0.45718 0.46219 0.46373 0.46876 0.47127 Eigenvalues --- 0.47201 0.48351 0.49085 0.49753 0.50761 Eigenvalues --- 0.51227 0.53130 0.53722 0.55171 0.59612 Eigenvalues --- 0.62407 0.63757 1.25583 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-6.49763923D-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: 0.62596 0.37404 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001221 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 -0.00000 0.00000 0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 -0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 -0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 0.00000 -0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 -0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 0.00000 0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88910 0.00000 -0.00000 0.00000 0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 0.00000 -0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 -0.00000 -0.00000 -0.00000 1.90629 A27 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A28 2.11001 0.00000 -0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 0.00000 -0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 -0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 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0.00000 1.92913 A55 2.14359 -0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 0.00000 -0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A59 2.25221 -0.00000 -0.00000 0.00000 -0.00000 2.25221 A60 2.06865 0.00000 -0.00000 0.00000 0.00000 2.06865 A61 2.08414 0.00000 -0.00000 0.00000 0.00000 2.08414 A62 2.13039 -0.00000 0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A64 2.08916 0.00000 -0.00000 0.00000 0.00000 2.08916 A65 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A66 2.00289 -0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 0.00000 -0.00000 0.00000 0.00000 2.12317 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 0.00000 -0.00000 0.00000 0.00000 2.11127 A70 2.10106 -0.00000 -0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 0.00000 -0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 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-3.14075 D115 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.964671D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778954 2.571637 2 9 0 -3.577953 -1.141530 1.742137 3 9 0 -7.049221 -1.128232 -1.422033 4 8 0 -0.882560 0.275585 -1.278995 5 7 0 -2.123227 2.064603 0.713492 6 7 0 1.551769 -1.020309 0.239908 7 7 0 -1.800103 2.771369 -0.406079 8 7 0 -3.448405 3.818609 0.736215 9 7 0 8.669034 0.995235 -1.657407 10 6 0 -1.573941 -0.217076 -0.145678 11 6 0 -0.893068 -1.575052 0.259514 12 6 0 -1.444155 0.809584 1.015619 13 6 0 -3.058588 -0.466745 -0.481633 14 6 0 -0.817743 -2.545986 -0.933340 15 6 0 0.480080 -1.401024 0.869806 16 6 0 -3.987632 -0.912016 0.464218 17 6 0 -3.547642 -0.258113 -1.777351 18 6 0 2.666312 -0.991903 1.061878 19 6 0 -5.326999 -1.141929 0.182982 20 6 0 -4.884459 -0.474670 -2.111952 21 6 0 -3.106110 2.705554 1.374900 22 6 0 2.426611 -1.372696 2.361098 23 6 0 -5.751805 -0.913178 -1.120126 24 6 0 3.961479 -0.571614 0.496732 25 6 0 -2.626079 3.808180 -0.345811 26 6 0 5.140300 -0.573764 1.265520 27 6 0 4.034166 -0.154688 -0.844839 28 6 0 6.350462 -0.172470 0.718014 29 6 0 5.239569 0.248580 -1.403869 30 6 0 6.409265 0.243001 -0.624705 31 6 0 7.655321 0.657662 -1.194234 32 1 0 -1.532358 -2.017110 1.027986 33 1 0 -0.385850 1.023956 1.176974 34 1 0 -1.875802 0.421031 1.936866 35 1 0 -0.169071 -2.144319 -1.712790 36 1 0 -1.810877 -2.717465 -1.355350 37 1 0 -0.414377 -3.507621 -0.605138 38 1 0 -1.073540 1.232826 -1.346120 39 1 0 -2.850972 0.076226 -2.536225 40 1 0 -6.007231 -1.485307 0.952569 41 1 0 -5.250232 -0.309645 -3.118750 42 1 0 -3.528024 2.336158 2.298733 43 1 0 3.116162 -1.435523 3.189725 44 1 0 -2.627407 4.577367 -1.105643 45 1 0 5.118956 -0.893915 2.301297 46 1 0 3.130185 -0.150638 -1.441441 47 1 0 7.251173 -0.179665 1.321745 48 1 0 5.281558 0.568445 -2.439277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664947 4.289592 6.326047 0.000000 5 N 5.154158 3.667918 6.246605 2.951244 0.000000 6 N 2.575284 5.346535 8.760749 3.148391 4.821468 7 N 6.012494 4.804827 6.617574 2.798715 1.362852 8 N 7.242316 5.062770 6.488077 4.816393 2.198443 9 N 9.384058 12.888419 15.862788 9.586138 11.101243 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741717 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092607 6.409381 2.843403 5.066939 15 C 1.766359 4.158837 7.875107 3.047155 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521136 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282992 10.028958 4.436295 5.692389 19 C 6.574147 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043642 3.893270 6.169998 4.229904 1.346974 22 C 1.723820 6.040806 10.206039 5.188229 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997842 7.662824 11.190487 5.228352 6.634778 25 C 7.157127 5.455751 6.714953 4.048446 2.101200 26 C 4.722808 8.749712 12.494591 6.593239 7.747551 27 C 5.000041 8.100041 11.141024 4.954576 6.728085 28 C 6.100674 10.028027 13.603117 7.517008 8.764013 29 C 6.319860 9.464590 12.365691 6.123462 7.873495 30 C 6.794616 10.356804 13.551637 7.321194 8.826802 31 C 8.221953 11.749291 14.814347 8.546847 10.061755 32 H 2.777720 2.336902 6.101514 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615064 2.077556 34 H 3.494959 2.318800 6.359771 3.368894 2.063781 35 H 4.400182 4.956065 6.960850 2.559918 5.236467 36 H 4.789077 3.898790 5.474519 3.134638 5.219755 37 H 3.803977 4.595248 7.095771 3.871166 5.975670 38 H 5.272429 4.631089 6.425662 0.978411 2.456766 39 H 6.527213 4.507307 4.507487 2.344145 3.878648 40 H 6.968910 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952772 3.522300 6.184248 4.903527 2.135459 43 H 2.455541 6.855153 11.166815 6.235955 6.770067 44 H 8.088950 6.459038 7.225400 4.645413 3.142838 45 H 4.451577 8.718383 12.727240 7.085508 7.982679 46 H 4.934780 7.491072 10.226259 4.038586 6.095028 47 H 6.796705 10.879885 14.592100 8.551533 9.658472 48 H 7.142980 9.944806 12.488459 6.279201 8.185919 6 7 8 9 10 6 N 0.000000 7 N 5.101879 0.000000 8 N 6.975900 2.262398 0.000000 9 N 7.636601 10.692207 12.670169 0.000000 10 C 3.250219 3.008283 4.536310 10.424661 0.000000 11 C 2.507061 4.489666 5.987367 10.085373 1.572217 12 C 3.595246 2.448780 3.626198 10.462128 1.555470 13 C 4.699196 3.474893 4.472066 11.876740 1.542523 14 C 3.052669 5.432982 7.086315 10.152017 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544998 4.371502 4.769021 12.974208 2.584728 17 C 5.536629 3.756599 4.790357 12.281385 2.561159 18 C 1.385153 6.022124 7.786966 6.883015 4.476416 19 C 6.880078 5.300933 5.333116 14.277375 3.879280 20 C 6.874154 4.791662 5.348509 13.640542 3.859031 21 C 6.071746 2.209496 1.328148 12.279010 3.633382 22 C 2.321416 6.534191 8.006603 7.792517 4.860431 23 C 7.429897 5.449927 5.580454 14.556487 4.346108 24 C 2.464546 6.722086 8.616135 5.408919 5.583839 25 C 6.411847 1.326968 1.359084 11.713774 4.165301 26 C 3.758835 7.883740 9.661209 4.843265 6.870206 27 C 2.843989 6.541637 8.618334 4.844026 5.651865 28 C 4.896414 8.738506 10.580493 3.518798 7.971456 29 C 4.232252 7.544338 9.633585 3.518949 6.944336 30 C 5.093013 8.592681 10.574059 2.595936 8.010788 31 C 6.490432 9.720803 11.705168 1.164516 9.329733 32 H 3.335644 5.005773 6.149145 10.970595 2.149264 33 H 2.968413 2.749476 4.169364 9.488175 2.168208 34 H 4.087220 3.319520 3.931690 11.155360 2.198928 35 H 2.835087 5.341512 7.232438 9.379337 2.853728 36 H 4.090547 5.570327 7.055240 11.122226 2.787722 37 H 3.281243 6.433163 8.042276 10.192710 3.519002 38 H 3.805831 1.943885 4.081957 9.750440 1.947738 39 H 5.319156 3.592443 5.007117 11.589971 2.726087 40 H 7.606746 6.137193 5.892871 15.111513 4.740107 41 H 7.619242 5.362334 5.928728 14.056465 4.728937 42 H 6.427202 3.239001 2.155334 12.892530 4.038884 43 H 3.364692 7.402527 8.758947 7.761292 5.882736 44 H 7.114070 2.106050 2.154574 11.863628 5.001801 45 H 4.121908 8.284780 9.902375 5.642985 7.158259 46 H 2.464682 5.823903 7.985922 5.660257 4.879777 47 H 5.861763 9.675721 11.437220 3.502294 8.946361 48 H 4.859371 7.690038 9.841725 3.502637 7.271554 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830302 4.512657 17 C 3.595818 3.655860 1.400567 3.660473 4.953405 18 C 3.695003 4.488144 5.952538 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852930 5.853291 20 C 4.771361 4.823557 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675929 6.176023 5.475387 22 C 3.934193 4.642789 6.244139 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200569 6.560047 24 C 4.962841 5.603377 7.088691 5.365092 3.598228 25 C 5.687612 3.498859 4.298895 6.632547 6.185608 26 C 6.198077 6.732841 8.383660 6.650031 4.749589 27 C 5.245442 5.865418 7.108900 5.409913 4.138223 28 C 7.392306 7.861873 9.489782 7.729405 5.999481 29 C 6.610728 7.130275 8.379834 6.687453 5.526620 30 C 7.577020 8.042878 9.495497 7.752635 6.331795 31 C 8.953958 9.365202 10.796293 9.062243 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724993 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685004 4.987907 40 H 5.161690 5.108049 3.433496 5.622497 6.488386 41 H 5.656748 5.729913 3.432546 5.424408 7.066553 42 H 5.137992 2.884323 3.975810 6.451917 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100821 7.351648 7.021398 45 H 6.385708 6.901399 8.648665 6.959642 4.881137 46 H 4.594428 5.280507 6.270731 4.645643 3.732075 47 H 8.330913 8.756772 10.470232 8.705877 6.895192 48 H 7.071354 7.565029 8.629138 7.012061 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833176 4.349133 6.862218 4.599581 5.043262 22 C 6.704691 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852173 1.474276 9.311257 9.223082 25 C 4.978978 4.408324 7.282293 5.663759 5.153866 26 C 9.169277 9.210810 2.517325 10.538455 10.578891 27 C 8.163113 7.639639 2.491490 9.469026 9.013869 28 C 10.367619 10.208165 3.789811 11.729842 11.589801 29 C 9.485672 8.809728 3.773640 10.775155 10.174499 30 C 10.517380 10.035920 4.287102 11.845264 11.413815 31 C 11.864768 11.255445 5.718507 13.178615 12.624202 32 H 2.750897 3.876255 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659594 5.485802 5.770649 34 H 2.899229 4.129369 4.836609 4.174891 5.123204 35 H 4.565012 3.869971 4.131132 5.585960 5.018161 36 H 3.362847 3.040206 5.372689 4.148722 3.879367 37 H 4.544099 4.663768 4.312590 5.509218 5.608111 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758632 4.831675 7.139720 4.450820 5.403222 43 H 7.626685 8.394308 2.219661 8.967366 9.645774 44 H 5.869242 4.967886 7.983632 6.454355 5.624057 45 H 9.290055 9.599455 2.749768 10.661461 10.941702 46 H 7.407736 6.687134 2.681326 8.668643 8.049168 47 H 11.295239 11.234988 4.663497 12.666220 12.615501 48 H 9.825473 8.892474 4.640288 11.060881 10.224633 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130310 8.900369 0.000000 24 C 7.839759 2.544290 9.852857 0.000000 25 C 2.099300 7.726480 5.714976 7.955400 0.000000 26 C 8.875200 3.033594 11.155468 1.407359 9.061703 27 C 8.005733 3.787586 9.819181 1.406742 7.766093 28 C 9.906628 4.420053 12.263453 2.432184 9.877023 29 C 9.132834 4.971544 11.056243 2.432801 8.698199 30 C 10.030202 5.233262 12.225949 2.812984 9.717290 31 C 11.251788 6.640945 13.499040 4.244404 10.786694 32 H 4.990050 4.226806 4.861768 5.705606 6.084204 33 H 3.204179 3.880210 6.150010 4.680582 3.884508 34 H 2.654903 4.680617 5.113581 6.093699 4.152868 35 H 6.456105 4.891782 5.747510 4.941339 6.583142 36 H 6.208143 5.794540 4.340703 6.430783 6.653403 37 H 7.054752 4.629003 5.956886 5.383527 7.647210 38 H 3.701922 5.725667 5.151949 5.657166 3.169139 39 H 4.719678 7.344115 3.376254 7.485186 4.333124 40 H 5.114507 8.551393 2.165327 10.020868 6.413968 41 H 5.820789 9.491719 2.147167 9.899291 5.615323 42 H 1.080709 7.015494 5.214593 8.233772 3.158159 43 H 7.691474 1.079839 9.873627 2.951798 8.542234 44 H 3.144191 8.541934 6.317290 8.514284 1.081201 45 H 9.025857 2.735239 11.396489 2.167968 9.439409 46 H 7.414917 4.055581 8.920452 2.150531 7.071578 47 H 10.751773 5.077399 13.250593 3.414141 10.781640 48 H 9.458760 5.912896 11.210284 3.415039 8.798249 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831108 6.161354 8.101705 7.543625 8.420741 33 H 5.753163 5.001347 6.857111 6.237572 7.073155 34 H 7.118006 6.557214 8.337221 7.862490 8.673850 35 H 6.287002 4.730663 7.231964 5.922397 7.082213 36 H 7.731964 6.402576 8.796777 7.649089 8.767493 37 H 6.554488 5.575765 7.657480 6.834773 7.786504 38 H 6.978269 5.316497 7.832708 6.389634 7.582385 39 H 8.873341 7.093605 9.763109 8.171217 9.456940 40 H 11.189115 10.287414 12.429446 11.621088 12.635040 41 H 11.280724 9.560059 12.219479 10.643701 11.936061 42 H 9.201903 8.559969 10.313892 9.743610 10.567758 43 H 2.922727 4.331395 4.262083 5.333495 5.311483 44 H 9.617371 8.175384 10.319341 8.984245 10.033916 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391498 3.253423 0.000000 34 H 10.035043 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293680 4.776393 0.000000 36 H 10.051187 2.499672 4.737256 4.548962 1.775327 37 H 9.100366 2.477619 4.869489 4.902229 1.773601 38 H 8.749109 4.050800 2.623461 3.475721 3.515340 39 H 10.607601 4.338709 4.556628 4.591120 3.577912 40 H 13.995229 4.506993 6.160088 4.655284 6.451554 41 H 13.084065 5.825242 6.625251 6.122085 5.582199 42 H 11.835767 4.954636 3.585174 2.555093 6.888363 43 H 6.648646 5.159467 4.729090 5.471394 5.943888 44 H 11.004837 7.017024 4.781385 5.205468 7.182834 45 H 4.589039 6.864610 5.936769 7.126607 6.755712 46 H 4.603403 5.596525 4.538532 6.066273 3.864387 47 H 2.682276 8.978470 7.732644 9.167381 8.253987 48 H 2.681948 8.070716 6.738269 8.390479 6.131576 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744476 2.431735 0.000000 40 H 4.945108 6.147863 6.083875 4.957019 0.000000 41 H 4.553717 6.319082 4.792306 2.498937 4.304749 42 H 6.468386 7.230284 4.530650 5.379824 4.749970 43 H 6.824719 5.582050 6.726632 8.407055 9.393809 44 H 7.344634 8.397323 3.695712 4.728299 7.239852 45 H 8.044811 6.774703 7.494911 9.373502 11.223228 46 H 5.568672 4.953045 4.426552 6.084756 9.539654 47 H 9.784070 8.576061 8.855139 10.816780 13.327651 48 H 7.891434 7.240307 6.482566 8.147988 11.964918 41 42 43 44 45 41 H 0.000000 42 H 6.270199 0.000000 43 H 10.538549 7.691856 0.000000 44 H 5.900398 4.174195 9.359146 0.000000 45 H 11.714877 9.230582 2.256951 10.077118 0.000000 46 H 8.548102 8.031488 4.806123 7.457658 4.302994 47 H 13.267254 11.111929 4.707956 11.229778 2.452759 48 H 10.590152 10.157867 6.355351 8.966702 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368129273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 0.000000 -0.000001 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 457. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2499 1015. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 457. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2433 766. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000003399 -0.000002407 2 9 0.000000453 -0.000002927 -0.000000833 3 9 -0.000000091 0.000000851 -0.000000225 4 8 -0.000000263 0.000001575 0.000000599 5 7 -0.000000250 -0.000001270 0.000003250 6 7 0.000000140 -0.000000135 -0.000001502 7 7 -0.000000488 0.000000257 0.000004087 8 7 -0.000000440 -0.000001540 0.000005882 9 7 -0.000000399 0.000003546 0.000000008 10 6 0.000000034 -0.000000072 0.000000126 11 6 0.000000217 -0.000000447 -0.000001827 12 6 0.000000055 -0.000001620 0.000001502 13 6 -0.000000043 0.000000187 -0.000000005 14 6 0.000000228 0.000001111 -0.000003212 15 6 0.000000398 -0.000001135 -0.000001906 16 6 0.000000194 -0.000001252 -0.000000401 17 6 -0.000000289 0.000001850 0.000000350 18 6 0.000000307 -0.000001031 -0.000001653 19 6 0.000000185 -0.000001067 -0.000000532 20 6 -0.000000302 0.000002117 0.000000302 21 6 -0.000000196 -0.000002385 0.000004425 22 6 0.000000563 -0.000002914 -0.000002132 23 6 -0.000000032 0.000000662 -0.000000148 24 6 0.000000151 -0.000000098 -0.000001320 25 6 -0.000000610 0.000000055 0.000005767 26 6 0.000000343 -0.000000954 -0.000001500 27 6 -0.000000108 0.000001751 -0.000000829 28 6 0.000000135 -0.000000036 -0.000001190 29 6 -0.000000233 0.000002671 -0.000000382 30 6 -0.000000121 0.000001817 -0.000000652 31 6 -0.000000466 0.000002696 -0.000000198 32 1 0.000000459 -0.000001644 -0.000002356 33 1 0.000000019 -0.000001664 0.000001593 34 1 0.000000245 -0.000002941 0.000001010 35 1 0.000000022 0.000002284 -0.000002755 36 1 0.000000170 0.000001553 -0.000003251 37 1 0.000000407 0.000000753 -0.000004561 38 1 -0.000000416 0.000001656 0.000001993 39 1 -0.000000441 0.000002992 0.000000709 40 1 0.000000376 -0.000002210 -0.000000879 41 1 -0.000000493 0.000003429 0.000000584 42 1 0.000000015 -0.000003665 0.000003888 43 1 0.000000733 -0.000003890 -0.000002342 44 1 -0.000000879 0.000001079 0.000006776 45 1 0.000000537 -0.000002361 -0.000001950 46 1 -0.000000223 0.000002404 -0.000000594 47 1 0.000000226 -0.000000725 -0.000001329 48 1 -0.000000516 0.000004080 0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000132 RMS 0.000000021 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 75 Trust test= 0.00D+00 RLast= 3.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00240 0.00297 0.00343 0.00534 Eigenvalues --- 0.00704 0.00963 0.01418 0.01438 0.01476 Eigenvalues --- 0.01743 0.01764 0.01953 0.02007 0.02027 Eigenvalues --- 0.02081 0.02089 0.02106 0.02124 0.02131 Eigenvalues --- 0.02145 0.02147 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02407 Eigenvalues --- 0.02445 0.02686 0.02922 0.03781 0.04613 Eigenvalues --- 0.04806 0.04936 0.05333 0.05505 0.05622 Eigenvalues --- 0.05627 0.05854 0.05965 0.06600 0.07245 Eigenvalues --- 0.07915 0.08311 0.08407 0.09413 0.12633 Eigenvalues --- 0.14190 0.14957 0.15710 0.15984 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16040 Eigenvalues --- 0.16054 0.16083 0.16158 0.16366 0.17275 Eigenvalues --- 0.17800 0.18842 0.19504 0.20286 0.21976 Eigenvalues --- 0.22445 0.22759 0.23054 0.24006 0.24023 Eigenvalues --- 0.24201 0.24430 0.24895 0.24992 0.25044 Eigenvalues --- 0.25119 0.25617 0.25800 0.26160 0.26461 Eigenvalues --- 0.27519 0.28511 0.28680 0.28977 0.30810 Eigenvalues --- 0.31073 0.31798 0.33075 0.34373 0.34439 Eigenvalues --- 0.34552 0.34661 0.34731 0.34868 0.35173 Eigenvalues --- 0.35344 0.35436 0.35472 0.35538 0.35624 Eigenvalues --- 0.35668 0.35695 0.35724 0.35966 0.36153 Eigenvalues --- 0.36257 0.40767 0.41201 0.41395 0.41809 Eigenvalues --- 0.42265 0.42614 0.44065 0.44318 0.45318 Eigenvalues --- 0.45731 0.46241 0.46375 0.46862 0.47120 Eigenvalues --- 0.47200 0.48380 0.49063 0.49697 0.50861 Eigenvalues --- 0.51229 0.53123 0.53723 0.55194 0.59571 Eigenvalues --- 0.62224 0.63793 1.25607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.49925145D-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: 0.67196 0.32804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 -0.00000 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3.14018 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.799685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778975 2.571631 2 9 0 -3.577950 -1.141524 1.742141 3 9 0 -7.049227 -1.128222 -1.422020 4 8 0 -0.882561 0.275575 -1.279003 5 7 0 -2.123217 2.064601 0.713483 6 7 0 1.551766 -1.020312 0.239907 7 7 0 -1.800095 2.771363 -0.406091 8 7 0 -3.448383 3.818616 0.736209 9 7 0 8.669024 0.995264 -1.657396 10 6 0 -1.573940 -0.217082 -0.145682 11 6 0 -0.893071 -1.575058 0.259511 12 6 0 -1.444148 0.809581 1.015612 13 6 0 -3.058589 -0.466747 -0.481632 14 6 0 -0.817748 -2.545993 -0.933341 15 6 0 0.480078 -1.401033 0.869804 16 6 0 -3.987632 -0.912012 0.464222 17 6 0 -3.547645 -0.258117 -1.777350 18 6 0 2.666310 -0.991910 1.061878 19 6 0 -5.327000 -1.141921 0.182991 20 6 0 -4.884465 -0.474670 -2.111947 21 6 0 -3.106092 2.705560 1.374896 22 6 0 2.426609 -1.372714 2.361094 23 6 0 -5.751810 -0.913172 -1.120117 24 6 0 3.961475 -0.571615 0.496734 25 6 0 -2.626064 3.808178 -0.345822 26 6 0 5.140296 -0.573764 1.265522 27 6 0 4.034161 -0.154681 -0.844835 28 6 0 6.350456 -0.172463 0.718019 29 6 0 5.239563 0.248594 -1.403863 30 6 0 6.409259 0.243016 -0.624698 31 6 0 7.655313 0.657684 -1.194225 32 1 0 -1.532362 -2.017114 1.027984 33 1 0 -0.385842 1.023950 1.176964 34 1 0 -1.875794 0.421031 1.936860 35 1 0 -0.169074 -2.144329 -1.712791 36 1 0 -1.810882 -2.717471 -1.355352 37 1 0 -0.414385 -3.507630 -0.605138 38 1 0 -1.073538 1.232816 -1.346129 39 1 0 -2.850976 0.076217 -2.536227 40 1 0 -6.007232 -1.485294 0.952580 41 1 0 -5.250240 -0.309648 -3.118744 42 1 0 -3.528003 2.336169 2.298732 43 1 0 3.116161 -1.435546 3.189721 44 1 0 -2.627391 4.577363 -1.105656 45 1 0 5.118954 -0.893919 2.301298 46 1 0 3.130180 -0.150632 -1.441437 47 1 0 7.251168 -0.179657 1.321749 48 1 0 5.281550 0.568464 -2.439269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664953 4.289592 6.326047 0.000000 5 N 5.154167 3.667918 6.246605 2.951244 0.000000 6 N 2.575284 5.346530 8.760749 3.148390 4.821459 7 N 6.012504 4.804826 6.617573 2.798714 1.362852 8 N 7.242324 5.062773 6.488084 4.816395 2.198443 9 N 9.384058 12.888409 15.862788 9.586132 11.101217 10 C 3.910525 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741725 2.981235 6.412023 2.421942 1.458592 13 C 5.065703 2.381224 4.152959 2.433504 2.951431 14 C 3.921360 4.092610 6.409385 2.843401 5.066938 15 C 1.766359 4.158835 7.875107 3.047158 4.337303 16 C 5.270367 1.361466 3.602502 3.753753 3.521136 17 C 6.310495 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282987 10.028958 4.436297 5.692382 19 C 6.574145 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043650 3.893273 6.170003 4.229905 1.346974 22 C 1.723820 6.040802 10.206038 5.188234 5.935543 23 C 7.539402 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662817 11.190487 5.228352 6.634764 25 C 7.157137 5.455751 6.714955 4.048446 2.101200 26 C 4.722809 8.749705 12.494590 6.593238 7.747538 27 C 5.000041 8.100033 11.141024 4.954571 6.728066 28 C 6.100675 10.028019 13.603116 7.517006 8.763995 29 C 6.319860 9.464582 12.365691 6.123457 7.873472 30 C 6.794617 10.356796 13.551637 7.321189 8.826780 31 C 8.221954 11.749281 14.814347 8.546841 10.061731 32 H 2.777719 2.336902 6.101512 3.316753 4.136233 33 H 3.335426 3.898494 7.469087 2.615065 2.077556 34 H 3.494966 2.318799 6.359770 3.368894 2.063781 35 H 4.400177 4.956068 6.960857 2.559916 5.236466 36 H 4.789074 3.898795 5.474525 3.134634 5.219755 37 H 3.803969 4.595250 7.095774 3.871165 5.975669 38 H 5.272437 4.631089 6.425662 0.978411 2.456766 39 H 6.527216 4.507307 4.507487 2.344145 3.878649 40 H 6.968907 2.577400 2.617629 5.860279 5.267305 41 H 8.409396 5.207377 2.604860 4.775328 5.486465 42 H 5.952778 3.522305 6.184255 4.903529 2.135459 43 H 2.455541 6.855148 11.166813 6.235961 6.770071 44 H 8.088960 6.459038 7.225401 4.645413 3.142838 45 H 4.451579 8.718377 12.727239 7.085510 7.982671 46 H 4.934780 7.491065 10.226260 4.038580 6.095008 47 H 6.796706 10.879877 14.592099 8.551532 9.658456 48 H 7.142980 9.944797 12.488459 6.279193 8.185893 6 7 8 9 10 6 N 0.000000 7 N 5.101871 0.000000 8 N 6.975890 2.262398 0.000000 9 N 7.636601 10.692181 12.670132 0.000000 10 C 3.250215 3.008282 4.536311 10.424653 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595237 2.448781 3.626198 10.462108 1.555470 13 C 4.699194 3.474891 4.472070 11.876734 1.542523 14 C 3.052673 5.432980 7.086317 10.152025 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544995 4.371500 4.769025 12.974202 2.584728 17 C 5.536629 3.756599 4.790363 12.281383 2.561159 18 C 1.385153 6.022120 7.786957 6.883015 4.476414 19 C 6.880076 5.300931 5.333120 14.277370 3.879280 20 C 6.874155 4.791661 5.348516 13.640542 3.859031 21 C 6.071735 2.209496 1.328148 12.278977 3.633384 22 C 2.321416 6.534196 8.006603 7.792517 4.860433 23 C 7.429896 5.449925 5.580460 14.556485 4.346108 24 C 2.464546 6.722074 8.616117 5.408919 5.583835 25 C 6.411838 1.326968 1.359084 11.713741 4.165302 26 C 3.758835 7.883729 9.661190 4.843265 6.870203 27 C 2.843988 6.541618 8.618309 4.844026 5.651859 28 C 4.896414 8.738490 10.580468 3.518798 7.971451 29 C 4.232251 7.544315 9.633555 3.518949 6.944329 30 C 5.093012 8.592660 10.574029 2.595936 8.010781 31 C 6.490431 9.720779 11.705133 1.164516 9.329726 32 H 3.335644 5.005773 6.149147 10.970596 2.149264 33 H 2.968402 2.749477 4.169362 9.488152 2.168208 34 H 4.087210 3.319520 3.931690 11.155340 2.198928 35 H 2.835090 5.341509 7.232439 9.379344 2.853728 36 H 4.090550 5.570324 7.055244 11.122232 2.787721 37 H 3.281249 6.433161 8.042277 10.192724 3.519002 38 H 3.805827 1.943883 4.081958 9.750427 1.947738 39 H 5.319158 3.592442 5.007123 11.589970 2.726087 40 H 7.606744 6.137192 5.892875 15.111507 4.740107 41 H 7.619244 5.362333 5.928736 14.056467 4.728937 42 H 6.427191 3.239001 2.155334 12.892496 4.038887 43 H 3.364692 7.402534 8.758949 7.761293 5.882739 44 H 7.114061 2.106050 2.154574 11.863594 5.001801 45 H 4.121909 8.284774 9.902361 5.642984 7.158257 46 H 2.464681 5.823882 7.985898 5.660257 4.879769 47 H 5.861763 9.675707 11.437195 3.502294 8.946356 48 H 4.859371 7.690011 9.841691 3.502637 7.271545 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934403 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830306 4.512656 17 C 3.595817 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488138 5.952536 4.305198 2.232462 19 C 4.455692 4.424721 2.458307 4.852935 5.853290 20 C 4.771361 4.823557 2.447817 4.713563 6.207036 21 C 4.946235 2.546739 3.675934 6.176026 5.475385 22 C 3.934193 4.642790 6.244139 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200573 6.560047 24 C 4.962841 5.603365 7.088688 5.365096 3.598228 25 C 5.687612 3.498859 4.298896 6.632547 6.185608 26 C 6.198078 6.732831 8.383658 6.650036 4.749590 27 C 5.245442 5.865402 7.108896 5.409919 4.138223 28 C 7.392306 7.861859 9.489779 7.729411 5.999481 29 C 6.610727 7.130257 8.379830 6.687460 5.526620 30 C 7.577020 8.042861 9.495492 7.752642 6.331794 31 C 8.953958 9.365183 10.796288 9.062250 7.744840 32 H 1.093004 2.828098 2.648008 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169463 2.593204 34 H 2.786327 1.089031 2.834830 4.261543 3.163646 35 H 2.176745 4.218481 3.560805 1.090713 2.764721 36 H 2.180657 4.265684 2.717704 1.092617 3.454392 37 H 2.170620 4.724992 4.031630 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809885 3.776406 39 H 3.791603 3.890058 2.135245 3.685003 4.987909 40 H 5.161690 5.108048 3.433496 5.622502 6.488385 41 H 5.656748 5.729914 3.432546 5.424409 7.066554 42 H 5.137994 2.884323 3.975815 6.451921 5.663323 43 H 4.967850 5.528450 7.248789 5.805891 3.511715 44 H 6.536347 4.482859 5.100822 7.351647 7.021398 45 H 6.385709 6.901392 8.648664 6.959645 4.881138 46 H 4.594427 5.280490 6.270727 4.645649 3.732074 47 H 8.330913 8.756759 10.470229 8.705882 6.895192 48 H 7.071354 7.565009 8.629132 7.012068 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681206 6.871165 0.000000 19 C 1.387753 2.791084 8.042882 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349139 6.862208 4.599585 5.043268 22 C 6.704689 7.352603 1.374930 8.057038 8.617794 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956458 7.852174 1.474276 9.311254 9.223083 25 C 4.978979 4.408327 7.282286 5.663760 5.153869 26 C 9.169273 9.210810 2.517325 10.538452 10.578891 27 C 8.163108 7.639638 2.491490 9.469023 9.013870 28 C 10.367614 10.208164 3.789811 11.729838 11.589801 29 C 9.485666 8.809726 3.773640 10.775152 10.174499 30 C 10.517374 10.035919 4.287102 11.845260 11.413815 31 C 11.864761 11.255444 5.718507 13.178610 12.624202 32 H 2.750896 3.876253 4.322157 3.984878 4.845089 33 H 4.150763 4.513165 3.659586 5.485802 5.770650 34 H 2.899228 4.129369 4.836601 4.174889 5.123204 35 H 4.565016 3.869975 4.131133 5.585966 5.018166 36 H 3.362852 3.040206 5.372691 4.148728 3.879368 37 H 4.544101 4.663768 4.312594 5.509221 5.608113 38 H 4.045937 2.920624 4.973366 5.105833 4.245604 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688251 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758638 4.831681 7.139708 4.450827 5.403229 43 H 7.626683 8.394310 2.219661 8.967363 9.645775 44 H 5.869243 4.967888 7.983626 6.454356 5.624059 45 H 9.290052 9.599456 2.749768 10.661458 10.941703 46 H 7.407731 6.687133 2.681326 8.668640 8.049169 47 H 11.295234 11.234987 4.663498 12.666216 12.615501 48 H 9.825467 8.892472 4.640288 11.060877 10.224633 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130316 8.900368 0.000000 24 C 7.839742 2.544290 9.852856 0.000000 25 C 2.099300 7.726483 5.714978 7.955386 0.000000 26 C 8.875182 3.033595 11.155467 1.407359 9.061688 27 C 8.005710 3.787586 9.819181 1.406742 7.766071 28 C 9.906605 4.420054 12.263451 2.432184 9.877002 29 C 9.132806 4.971544 11.056242 2.432801 8.698171 30 C 10.030174 5.233262 12.225947 2.812984 9.717263 31 C 11.251757 6.640946 13.499038 4.244403 10.786664 32 H 4.990053 4.226806 4.861765 5.705606 6.084206 33 H 3.204177 3.880212 6.150010 4.680567 3.884507 34 H 2.654903 4.680616 5.113580 6.093687 4.152868 35 H 6.456107 4.891780 5.747516 4.941343 6.583141 36 H 6.208147 5.794539 4.340707 6.430787 6.653403 37 H 7.054754 4.629001 5.956888 5.383536 7.647210 38 H 3.701923 5.725672 5.151949 5.657161 3.169139 39 H 4.719683 7.344118 3.376254 7.485188 4.333128 40 H 5.114511 8.551389 2.165327 10.020865 6.413969 41 H 5.820795 9.491720 2.147166 9.899293 5.615326 42 H 1.080709 7.015491 5.214600 8.233753 3.158159 43 H 7.691475 1.079839 9.873625 2.951798 8.542239 44 H 3.144191 8.541938 6.317292 8.514270 1.081201 45 H 9.025844 2.735240 11.396488 2.167969 9.439399 46 H 7.414894 4.055581 8.920452 2.150531 7.071555 47 H 10.751750 5.077400 13.250592 3.414141 10.781620 48 H 9.458730 5.912896 11.210282 3.415039 8.798217 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753150 5.001327 6.857095 6.237550 7.073135 34 H 7.117994 6.557198 8.337206 7.862472 8.673832 35 H 6.287006 4.730669 7.231969 5.922404 7.082219 36 H 7.731968 6.402581 8.796782 7.649095 8.767499 37 H 6.554496 5.575776 7.657490 6.834786 7.786516 38 H 6.978265 5.316487 7.832701 6.389622 7.582375 39 H 8.873342 7.093605 9.763110 8.171217 9.456940 40 H 11.189111 10.287410 12.429441 11.621084 12.635034 41 H 11.280727 9.560062 12.219482 10.643703 11.936064 42 H 9.201883 8.559946 10.313867 9.743582 10.567729 43 H 2.922728 4.331395 4.262084 5.333496 5.311484 44 H 9.617358 8.175363 10.319321 8.984217 10.033889 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391476 3.253425 0.000000 34 H 10.035024 2.624605 1.777895 0.000000 35 H 8.327138 3.063753 4.293677 4.776392 0.000000 36 H 10.051193 2.499673 4.737255 4.548964 1.775327 37 H 9.100379 2.477619 4.869488 4.902229 1.773601 38 H 8.749097 4.050800 2.623462 3.475721 3.515339 39 H 10.607601 4.338707 4.556629 4.591120 3.577914 40 H 13.995223 4.506992 6.160087 4.655283 6.451559 41 H 13.084067 5.825239 6.625251 6.122084 5.582204 42 H 11.835735 4.954640 3.585172 2.555093 6.888366 43 H 6.648647 5.159466 4.729095 5.471394 5.943885 44 H 11.004806 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864612 5.936761 7.126598 6.755714 46 H 4.603403 5.596525 4.538511 6.066257 3.864394 47 H 2.682276 8.978471 7.732629 9.167367 8.253991 48 H 2.681948 8.070716 6.738245 8.390460 6.131584 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018523 4.843075 0.000000 39 H 3.206392 4.744474 2.431736 0.000000 40 H 4.945116 6.147867 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468393 7.230288 4.530651 5.379830 4.749976 43 H 6.824717 5.582046 6.726639 8.407058 9.393804 44 H 7.344633 8.397322 3.695711 4.728302 7.239853 45 H 8.044815 6.774709 7.494910 9.373505 11.223224 46 H 5.568677 4.953057 4.426540 6.084756 9.539651 47 H 9.784074 8.576071 8.855133 10.816782 13.327646 48 H 7.891440 7.240321 6.482550 8.147987 11.964914 41 42 43 44 45 41 H 0.000000 42 H 6.270206 0.000000 43 H 10.538550 7.691854 0.000000 44 H 5.900401 4.174195 9.359152 0.000000 45 H 11.714880 9.230566 2.256953 10.077109 0.000000 46 H 8.548105 8.031466 4.806124 7.457635 4.302994 47 H 13.267256 11.111904 4.707957 11.229758 2.452758 48 H 10.590155 10.157837 6.355352 8.966669 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690226 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1370462134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1516. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2317 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 2832 2492. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000680 -0.000003391 -0.000002414 2 9 0.000000447 -0.000002922 -0.000000822 3 9 -0.000000074 0.000000857 -0.000000224 4 8 -0.000000267 0.000001584 0.000000681 5 7 -0.000000160 -0.000001288 0.000003242 6 7 0.000000188 -0.000000110 -0.000001510 7 7 -0.000000507 0.000000271 0.000004258 8 7 -0.000000461 -0.000001521 0.000005854 9 7 -0.000000474 0.000003514 0.000000040 10 6 -0.000000019 -0.000000045 0.000000064 11 6 0.000000300 -0.000000540 -0.000001867 12 6 0.000000037 -0.000001602 0.000001456 13 6 -0.000000001 0.000000175 0.000000012 14 6 0.000000205 0.000001130 -0.000003175 15 6 0.000000332 -0.000001122 -0.000001858 16 6 0.000000209 -0.000001247 -0.000000441 17 6 -0.000000270 0.000001874 0.000000368 18 6 0.000000326 -0.000001071 -0.000001674 19 6 0.000000176 -0.000001067 -0.000000548 20 6 -0.000000298 0.000002115 0.000000305 21 6 -0.000000199 -0.000002365 0.000004323 22 6 0.000000600 -0.000002836 -0.000002153 23 6 -0.000000063 0.000000627 -0.000000137 24 6 0.000000156 -0.000000101 -0.000001312 25 6 -0.000000648 0.000000047 0.000005736 26 6 0.000000259 -0.000000967 -0.000001523 27 6 -0.000000142 0.000001722 -0.000000725 28 6 0.000000126 -0.000000048 -0.000001158 29 6 -0.000000323 0.000002667 -0.000000432 30 6 -0.000000176 0.000001765 -0.000000593 31 6 -0.000000193 0.000002797 -0.000000316 32 1 0.000000465 -0.000001645 -0.000002350 33 1 0.000000041 -0.000001682 0.000001579 34 1 0.000000244 -0.000002933 0.000001023 35 1 0.000000024 0.000002283 -0.000002759 36 1 0.000000164 0.000001548 -0.000003267 37 1 0.000000415 0.000000736 -0.000004571 38 1 -0.000000438 0.000001651 0.000001979 39 1 -0.000000451 0.000003008 0.000000709 40 1 0.000000374 -0.000002216 -0.000000882 41 1 -0.000000484 0.000003431 0.000000594 42 1 0.000000014 -0.000003677 0.000003904 43 1 0.000000744 -0.000003879 -0.000002343 44 1 -0.000000884 0.000001090 0.000006794 45 1 0.000000493 -0.000002378 -0.000001936 46 1 -0.000000233 0.000002406 -0.000000608 47 1 0.000000245 -0.000000724 -0.000001332 48 1 -0.000000498 0.000004080 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006794 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000095 RMS 0.000000017 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 76 DE= -7.73D-12 DEPred=-1.80D-12 R= 4.30D+00 Trust test= 4.30D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00237 0.00280 0.00304 0.00533 Eigenvalues --- 0.00709 0.00965 0.01417 0.01440 0.01477 Eigenvalues --- 0.01745 0.01768 0.01959 0.02007 0.02027 Eigenvalues --- 0.02081 0.02089 0.02107 0.02124 0.02131 Eigenvalues --- 0.02146 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02405 Eigenvalues --- 0.02445 0.02681 0.02920 0.03785 0.04640 Eigenvalues --- 0.04821 0.04943 0.05337 0.05505 0.05617 Eigenvalues --- 0.05629 0.05854 0.05952 0.06605 0.07251 Eigenvalues --- 0.07944 0.08312 0.08410 0.09414 0.12617 Eigenvalues --- 0.14219 0.14931 0.15729 0.15983 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16015 0.16040 Eigenvalues --- 0.16057 0.16081 0.16156 0.16366 0.17305 Eigenvalues --- 0.17806 0.18862 0.19493 0.20260 0.21984 Eigenvalues --- 0.22446 0.22767 0.23043 0.24001 0.24013 Eigenvalues --- 0.24199 0.24425 0.24895 0.24992 0.25050 Eigenvalues --- 0.25124 0.25615 0.25804 0.26159 0.26463 Eigenvalues --- 0.27512 0.28567 0.28732 0.29007 0.30816 Eigenvalues --- 0.31155 0.31811 0.33135 0.34369 0.34441 Eigenvalues --- 0.34553 0.34669 0.34732 0.34870 0.35172 Eigenvalues --- 0.35338 0.35437 0.35475 0.35538 0.35625 Eigenvalues --- 0.35670 0.35698 0.35732 0.35968 0.36160 Eigenvalues --- 0.36261 0.40796 0.41259 0.41394 0.41766 Eigenvalues --- 0.42242 0.42612 0.44074 0.44460 0.45356 Eigenvalues --- 0.45731 0.46229 0.46371 0.46867 0.47129 Eigenvalues --- 0.47198 0.48365 0.49084 0.49722 0.50826 Eigenvalues --- 0.51234 0.53148 0.53724 0.55222 0.59596 Eigenvalues --- 0.62350 0.63748 1.25642 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.53719674D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.57155881D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 -0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 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2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 -0.00000 0.00000 0.00000 0.00000 2.16133 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 0.00000 0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A47 2.20724 -0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A55 2.14359 0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09285 A78 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A79 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A80 2.09236 -0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.08924 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A82 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A83 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00674 D2 3.11220 -0.00000 0.00000 0.00000 0.00000 3.11220 D3 -0.00332 -0.00000 0.00000 0.00000 0.00000 -0.00332 D4 3.13703 0.00000 0.00000 0.00001 0.00001 3.13704 D5 -2.79976 -0.00000 0.00000 -0.00000 -0.00000 -2.79976 D6 -0.72222 -0.00000 0.00000 -0.00000 -0.00000 -0.72222 D7 1.40197 -0.00000 0.00000 -0.00000 -0.00000 1.40196 D8 3.12296 -0.00000 0.00000 -0.00000 -0.00000 3.12296 D9 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D10 -0.98722 -0.00000 0.00000 -0.00000 -0.00000 -0.98722 D11 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0.00000 0.00000 0.00000 0.00000 3.13813 D30 -0.92842 -0.00000 0.00000 -0.00001 -0.00001 -0.92843 D31 1.24833 -0.00000 0.00000 -0.00001 -0.00001 1.24832 D32 -2.98790 -0.00000 0.00000 -0.00001 -0.00001 -2.98791 D33 -2.99609 -0.00000 0.00000 -0.00001 -0.00001 -2.99609 D34 -0.81933 -0.00000 0.00000 -0.00001 -0.00001 -0.81934 D35 1.22762 -0.00000 0.00000 -0.00001 -0.00001 1.22761 D36 1.16586 -0.00000 0.00000 -0.00001 -0.00001 1.16585 D37 -2.94057 -0.00000 0.00000 -0.00001 -0.00001 -2.94058 D38 -0.89362 -0.00000 0.00000 -0.00001 -0.00001 -0.89363 D39 1.14701 -0.00000 0.00000 0.00000 0.00000 1.14701 D40 -0.93945 -0.00000 0.00000 0.00000 0.00000 -0.93945 D41 -3.03965 -0.00000 0.00000 0.00000 0.00000 -3.03965 D42 -3.08926 0.00000 0.00000 0.00000 0.00000 -3.08926 D43 1.10746 0.00000 0.00000 0.00000 0.00000 1.10746 D44 -0.99273 0.00000 0.00000 0.00000 0.00000 -0.99273 D45 -0.97860 0.00000 0.00000 0.00000 0.00000 -0.97860 D46 -3.06506 -0.00000 0.00000 0.00000 0.00000 -3.06506 D47 1.11793 -0.00000 0.00000 0.00000 0.00000 1.11793 D48 -3.10301 -0.00000 0.00000 -0.00000 -0.00000 -3.10301 D49 0.04284 -0.00000 0.00000 -0.00000 -0.00000 0.04284 D50 1.12294 -0.00000 0.00000 -0.00000 -0.00000 1.12294 D51 -2.01439 -0.00000 0.00000 -0.00000 -0.00000 -2.01439 D52 -0.99302 -0.00000 0.00000 -0.00000 -0.00000 -0.99303 D53 2.15283 -0.00000 0.00000 -0.00000 -0.00000 2.15283 D54 1.12852 0.00000 0.00000 -0.00000 -0.00000 1.12851 D55 -0.97684 0.00000 0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06307 0.00000 0.00000 -0.00000 -0.00000 -3.06307 D57 -1.08223 -0.00000 0.00000 -0.00000 -0.00000 -1.08223 D58 3.09560 0.00000 0.00000 -0.00000 -0.00000 3.09560 D59 1.00937 -0.00000 0.00000 -0.00000 -0.00000 1.00937 D60 -3.12120 -0.00000 0.00000 -0.00000 -0.00000 -3.12120 D61 1.05663 -0.00000 0.00000 -0.00000 -0.00000 1.05662 D62 -1.02960 -0.00000 0.00000 -0.00000 -0.00000 -1.02961 D63 1.96070 -0.00000 0.00000 -0.00002 -0.00002 1.96068 D64 -1.22186 -0.00000 0.00000 -0.00002 -0.00002 -1.22188 D65 -2.13110 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0.00000 -0.00000 -0.00000 3.13295 D84 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D85 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 -0.00000 0.00000 -0.00001 -0.00001 -3.14064 D87 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D88 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09574 0.00000 0.00000 -0.00006 -0.00006 -3.09580 D90 0.04636 -0.00000 0.00000 -0.00006 -0.00006 0.04630 D91 0.04697 -0.00000 0.00000 -0.00007 -0.00007 0.04691 D92 -3.09412 -0.00000 0.00000 -0.00007 -0.00007 -3.09418 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D102 0.00554 -0.00000 0.00000 -0.00001 -0.00001 0.00553 D103 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 0.00000 0.00000 -0.00001 -0.00001 -3.13656 D105 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D106 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D108 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 -0.00000 0.00000 0.00001 0.00001 3.13730 D112 -0.00267 -0.00000 0.00000 0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-6.214313D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778944 2.571632 2 9 0 -3.577955 -1.141551 1.742126 3 9 0 -7.049217 -1.128231 -1.422051 4 8 0 -0.882560 0.275605 -1.278985 5 7 0 -2.123238 2.064600 0.713515 6 7 0 1.551772 -1.020306 0.239901 7 7 0 -1.800114 2.771378 -0.406048 8 7 0 -3.448423 3.818601 0.736250 9 7 0 8.669047 0.995196 -1.657420 10 6 0 -1.573943 -0.217069 -0.145674 11 6 0 -0.893066 -1.575047 0.259507 12 6 0 -1.444163 0.809581 1.015633 13 6 0 -3.058588 -0.466740 -0.481635 14 6 0 -0.817740 -2.545971 -0.933354 15 6 0 0.480082 -1.401019 0.869800 16 6 0 -3.987632 -0.912024 0.464209 17 6 0 -3.547639 -0.258095 -1.777352 18 6 0 2.666314 -0.991897 1.061874 19 6 0 -5.326997 -1.141939 0.182968 20 6 0 -4.884455 -0.474653 -2.111958 21 6 0 -3.106126 2.705541 1.374927 22 6 0 2.426611 -1.372687 2.361093 23 6 0 -5.751802 -0.913176 -1.120139 24 6 0 3.961482 -0.571614 0.496727 25 6 0 -2.626094 3.808185 -0.345774 26 6 0 5.140288 -0.573689 1.265538 27 6 0 4.034187 -0.154769 -0.844868 28 6 0 6.350453 -0.172406 0.718030 29 6 0 5.239593 0.248487 -1.403901 30 6 0 6.409274 0.242982 -0.624714 31 6 0 7.655333 0.657632 -1.194246 32 1 0 -1.532355 -2.017112 1.027976 33 1 0 -0.385859 1.023955 1.176992 34 1 0 -1.875811 0.421018 1.936875 35 1 0 -0.169071 -2.144297 -1.712802 36 1 0 -1.810873 -2.717451 -1.355364 37 1 0 -0.414370 -3.507608 -0.605160 38 1 0 -1.073544 1.232846 -1.346102 39 1 0 -2.850970 0.076255 -2.536221 40 1 0 -6.007230 -1.485328 0.952550 41 1 0 -5.250227 -0.309619 -3.118755 42 1 0 -3.528041 2.336134 2.298754 43 1 0 3.116161 -1.435519 3.189721 44 1 0 -2.627422 4.577379 -1.105598 45 1 0 5.118931 -0.893769 2.301337 46 1 0 3.130218 -0.150776 -1.441488 47 1 0 7.251152 -0.179542 1.321779 48 1 0 5.281595 0.568288 -2.439328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799381 4.697005 0.000000 4 O 4.664938 4.289592 6.326047 0.000000 5 N 5.154144 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346539 8.760750 3.148392 4.821478 7 N 6.012479 4.804829 6.617574 2.798715 1.362852 8 N 7.242302 5.062773 6.488075 4.816393 2.198443 9 N 9.384058 12.888431 15.862792 9.586148 11.101278 10 C 3.910514 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868653 12 C 3.741705 2.981237 6.412023 2.421941 1.458592 13 C 5.065698 2.381223 4.152959 2.433503 2.951431 14 C 3.921370 4.092601 6.409377 2.843405 5.066939 15 C 1.766360 4.158839 7.875108 3.047152 4.337305 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310491 3.628793 3.625523 2.763305 3.691646 18 C 2.552493 6.282996 10.028959 4.436292 5.692393 19 C 6.574146 2.343102 2.354211 4.888738 4.563710 20 C 7.453143 4.123792 2.364176 4.155947 4.696320 21 C 6.043629 3.893273 6.169996 4.229903 1.346974 22 C 1.723819 6.040807 10.206040 5.188222 5.935536 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662830 11.190488 5.228354 6.634791 25 C 7.157112 5.455753 6.714952 4.048445 2.101200 26 C 4.722808 8.749707 12.494586 6.593224 7.747524 27 C 5.000042 8.100061 11.141032 4.954602 6.728153 28 C 6.100674 10.028025 13.603113 7.516998 8.763998 29 C 6.319861 9.464610 12.365699 6.123487 7.873563 30 C 6.794617 10.356814 13.551640 7.321201 8.826829 31 C 8.221954 11.749302 14.814350 8.546856 10.061787 32 H 2.777720 2.336899 6.101517 3.316753 4.136230 33 H 3.335398 3.898495 7.469087 2.615064 2.077556 34 H 3.494949 2.318802 6.359770 3.368894 2.063781 35 H 4.400188 4.956059 6.960843 2.559920 5.236468 36 H 4.789082 3.898780 5.474514 3.134642 5.219755 37 H 3.803988 4.595242 7.095769 3.871168 5.975670 38 H 5.272418 4.631089 6.425660 0.978411 2.456766 39 H 6.527210 4.507307 4.507487 2.344146 3.878646 40 H 6.968910 2.577400 2.617629 5.860279 5.267307 41 H 8.409394 5.207377 2.604860 4.775328 5.486462 42 H 5.952760 3.522303 6.184245 4.903526 2.135459 43 H 2.455540 6.855154 11.166815 6.235948 6.770061 44 H 8.088935 6.459040 7.225399 4.645413 3.142838 45 H 4.451577 8.718367 12.727231 7.085481 7.982615 46 H 4.934782 7.491102 10.226274 4.038638 6.095140 47 H 6.796705 10.879876 14.592092 8.551515 9.658435 48 H 7.142982 9.944834 12.488472 6.279241 8.186020 6 7 8 9 10 6 N 0.000000 7 N 5.101887 0.000000 8 N 6.975910 2.262398 0.000000 9 N 7.636602 10.692244 12.670215 0.000000 10 C 3.250223 3.008283 4.536309 10.424673 0.000000 11 C 2.507061 4.489666 5.987367 10.085374 1.572217 12 C 3.595257 2.448781 3.626198 10.462155 1.555470 13 C 4.699198 3.474892 4.472064 11.876748 1.542523 14 C 3.052666 5.432984 7.086314 10.152008 2.572171 15 C 1.300090 4.923005 6.534173 8.898755 2.579135 16 C 5.545000 4.371502 4.769022 12.974218 2.584727 17 C 5.536630 3.756597 4.790354 12.281391 2.561159 18 C 1.385154 6.022127 7.786972 6.883015 4.476417 19 C 6.880080 5.300934 5.333116 14.277382 3.879280 20 C 6.874154 4.791660 5.348505 13.640546 3.859031 21 C 6.071757 2.209496 1.328148 12.279052 3.633382 22 C 2.321416 6.534183 8.006598 7.792518 4.860428 23 C 7.429898 5.449926 5.580452 14.556492 4.346108 24 C 2.464546 6.722097 8.616151 5.408919 5.583844 25 C 6.411856 1.326968 1.359084 11.713818 4.165301 26 C 3.758836 7.883709 9.661176 4.843266 6.870196 27 C 2.843987 6.541710 8.618414 4.844026 5.651891 28 C 4.896415 8.738487 10.580474 3.518798 7.971450 29 C 4.232251 7.544412 9.633669 3.518949 6.944361 30 C 5.093013 8.592709 10.574094 2.595936 8.010797 31 C 6.490432 9.720836 11.705210 1.164516 9.329744 32 H 3.335644 5.005772 6.149143 10.970595 2.149264 33 H 2.968426 2.749476 4.169364 9.488206 2.168208 34 H 4.087231 3.319520 3.931689 11.155387 2.198929 35 H 2.835085 5.341513 7.232438 9.379329 2.853728 36 H 4.090545 5.570328 7.055238 11.122218 2.787722 37 H 3.281236 6.433163 8.042275 10.192691 3.519002 38 H 3.805835 1.943885 4.081957 9.750460 1.947737 39 H 5.319157 3.592440 5.007112 11.589975 2.726088 40 H 7.606748 6.137195 5.892872 15.111521 4.740107 41 H 7.619241 5.362331 5.928723 14.056466 4.728937 42 H 6.427213 3.239001 2.155334 12.892571 4.038884 43 H 3.364692 7.402519 8.758941 7.761295 5.882733 44 H 7.114078 2.106051 2.154574 11.863674 5.001801 45 H 4.121911 8.284710 9.902296 5.642984 7.158236 46 H 2.464680 5.824027 7.986051 5.660257 4.879821 47 H 5.861764 9.675678 11.437172 3.502294 8.946347 48 H 4.859370 7.690151 9.841851 3.502637 7.271590 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930736 3.090089 0.000000 15 C 1.512706 2.934406 3.901466 2.499324 0.000000 16 C 3.171409 3.120453 1.398578 3.830297 4.512658 17 C 3.595819 3.655859 1.400567 3.660473 4.953405 18 C 3.695003 4.488149 5.952538 4.305196 2.232462 19 C 4.455691 4.424722 2.458307 4.852925 5.853292 20 C 4.771362 4.823556 2.447817 4.713559 6.207036 21 C 4.946234 2.546739 3.675928 6.176022 5.475388 22 C 3.934193 4.642784 6.244137 4.770303 2.452292 23 C 5.093997 5.107364 2.803640 5.200565 6.560047 24 C 4.962841 5.603389 7.088693 5.365089 3.598228 25 C 5.687612 3.498859 4.298894 6.632548 6.185608 26 C 6.198079 6.732822 8.383652 6.650047 4.749591 27 C 5.245441 5.865471 7.108918 5.409886 4.138223 28 C 7.392307 7.861864 9.489777 7.729415 5.999482 29 C 6.610727 7.130327 8.379852 6.687428 5.526620 30 C 7.577021 8.042900 9.495503 7.752628 6.331795 31 C 8.953959 9.365227 10.796301 9.062235 7.744841 32 H 1.093004 2.828095 2.648012 2.153412 2.110566 33 H 2.802471 1.091787 3.480903 4.169466 2.593206 34 H 2.786328 1.089031 2.834830 4.261543 3.163652 35 H 2.176745 4.218485 3.560798 1.090713 2.764723 36 H 2.180657 4.265683 2.717700 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809889 3.776403 39 H 3.791606 3.890056 2.135246 3.685007 4.987907 40 H 5.161689 5.108049 3.433496 5.622491 6.488387 41 H 5.656749 5.729912 3.432546 5.424407 7.066552 42 H 5.137992 2.884322 3.975809 6.451915 5.663328 43 H 4.967849 5.528443 7.248787 5.805896 3.511715 44 H 6.536348 4.482859 5.100820 7.351648 7.021397 45 H 6.385712 6.901350 8.648647 6.959674 4.881139 46 H 4.594425 5.280595 6.270763 4.645592 3.732075 47 H 8.330915 8.756746 10.470221 8.705896 6.895193 48 H 7.071352 7.565103 8.629165 7.012021 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681211 6.871163 0.000000 19 C 1.387753 2.791084 8.042886 0.000000 20 C 2.762648 1.394968 8.207001 2.430596 0.000000 21 C 3.833176 4.349130 6.862224 4.599581 5.043259 22 C 6.704691 7.352599 1.374930 8.057041 8.617792 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956466 7.852174 1.474276 9.311260 9.223083 25 C 4.978979 4.408321 7.282296 5.663760 5.153863 26 C 9.169271 9.210802 2.517325 10.538450 10.578884 27 C 8.163130 7.639653 2.491490 9.469040 9.013879 28 C 10.367615 10.208159 3.789811 11.729839 11.589795 29 C 9.485689 8.809741 3.773640 10.775169 10.174509 30 C 10.517387 10.035924 4.287102 11.845270 11.413817 31 C 11.864776 11.255450 5.718507 13.178622 12.624205 32 H 2.750898 3.876258 4.322156 3.984881 4.845095 33 H 4.150764 4.513164 3.659600 5.485802 5.770648 34 H 2.899230 4.129368 4.836616 4.174891 5.123204 35 H 4.565006 3.869968 4.131133 5.585953 5.018156 36 H 3.362839 3.040207 5.372689 4.148714 3.879366 37 H 4.544095 4.663769 4.312588 5.509214 5.608112 38 H 4.045936 2.920621 4.973366 5.105832 4.245602 39 H 3.357272 1.083061 6.672905 3.874106 2.149084 40 H 2.155442 3.874022 8.688256 1.083000 3.416620 41 H 3.846384 2.168138 8.978574 3.405881 1.083820 42 H 3.758632 4.831672 7.139727 4.450820 5.403219 43 H 7.626686 8.394306 2.219661 8.967367 9.645772 44 H 5.869243 4.967883 7.983634 6.454356 5.624054 45 H 9.290041 9.599439 2.749768 10.661449 10.941689 46 H 7.407764 6.687159 2.681326 8.668665 8.049187 47 H 11.295230 11.234976 4.663497 12.666213 12.615491 48 H 9.825498 8.892496 4.640288 11.060901 10.224650 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130309 8.900369 0.000000 24 C 7.839775 2.544290 9.852858 0.000000 25 C 2.099300 7.726473 5.714975 7.955413 0.000000 26 C 8.875172 3.033593 11.155462 1.407359 9.061668 27 C 8.005806 3.787587 9.819192 1.406742 7.766173 28 C 9.906613 4.420053 12.263449 2.432184 9.877002 29 C 9.132909 4.971545 11.056254 2.432801 8.698282 30 C 10.030234 5.233262 12.225953 2.812984 9.717322 31 C 11.251825 6.640946 13.499044 4.244404 10.786733 32 H 4.990049 4.226806 4.861770 5.705606 6.084204 33 H 3.204179 3.880203 6.150010 4.680596 3.884508 34 H 2.654903 4.680616 5.113581 6.093713 4.152867 35 H 6.456105 4.891786 5.747504 4.941338 6.583142 36 H 6.208141 5.794542 4.340698 6.430781 6.653403 37 H 7.054751 4.629008 5.956884 5.383521 7.647210 38 H 3.701921 5.725660 5.151948 5.657171 3.169139 39 H 4.719675 7.344112 3.376254 7.485186 4.333120 40 H 5.114508 8.551395 2.165327 10.020872 6.413969 41 H 5.820785 9.491717 2.147167 9.899290 5.615319 42 H 1.080709 7.015492 5.214591 8.233788 3.158159 43 H 7.691470 1.079838 9.873627 2.951799 8.542226 44 H 3.144191 8.541925 6.317290 8.514296 1.081201 45 H 9.025787 2.735237 11.396478 2.167969 9.439331 46 H 7.415034 4.055583 8.920471 2.150531 7.071710 47 H 10.751732 5.077398 13.250585 3.414141 10.781590 48 H 9.458871 5.912898 11.210300 3.415039 8.798377 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161351 8.101707 7.543622 8.420740 33 H 5.753140 5.001412 6.857100 6.237633 7.073182 34 H 7.117990 6.557263 8.337214 7.862539 8.673872 35 H 6.287019 4.730634 7.231977 5.922371 7.082207 36 H 7.731979 6.402552 8.796787 7.649067 8.767487 37 H 6.554511 5.575719 7.657495 6.834730 7.786489 38 H 6.978248 5.316543 7.832695 6.389679 7.582401 39 H 8.873331 7.093619 9.763102 8.171231 9.456943 40 H 11.189111 10.287427 12.429444 11.621101 12.635046 41 H 11.280717 9.560067 12.219473 10.643708 11.936062 42 H 9.201878 8.560039 10.313879 9.743682 10.567790 43 H 2.922725 4.331397 4.262083 5.333498 5.311484 44 H 9.617334 8.175466 10.319318 8.984332 10.033949 45 H 1.084337 3.409017 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391527 3.253420 0.000000 34 H 10.035069 2.624602 1.777895 0.000000 35 H 8.327124 3.063754 4.293684 4.776394 0.000000 36 H 10.051179 2.499672 4.737257 4.548960 1.775327 37 H 9.100349 2.477620 4.869490 4.902229 1.773601 38 H 8.749127 4.050800 2.623462 3.475721 3.515342 39 H 10.607605 4.338713 4.556628 4.591120 3.577911 40 H 13.995236 4.506994 6.160088 4.655285 6.451546 41 H 13.084066 5.825246 6.625250 6.122083 5.582195 42 H 11.835805 4.954634 3.585174 2.555092 6.888362 43 H 6.648648 5.159466 4.729084 5.471392 5.943892 44 H 11.004877 7.017024 4.781385 5.205468 7.182835 45 H 4.589039 6.864615 5.936710 7.126563 6.755745 46 H 4.603403 5.596521 4.538637 6.066350 3.864329 47 H 2.682276 8.978473 7.732613 9.167359 8.254008 48 H 2.681948 8.070712 6.738355 8.390547 6.131533 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018530 4.843078 0.000000 39 H 3.206402 4.744479 2.431733 0.000000 40 H 4.945099 6.147858 6.083874 4.957019 0.000000 41 H 4.553719 6.319083 4.792304 2.498936 4.304749 42 H 6.468383 7.230283 4.530649 5.379821 4.749971 43 H 6.824721 5.582054 6.726625 8.407052 9.393811 44 H 7.344636 8.397324 3.695711 4.728295 7.239854 45 H 8.044841 6.774754 7.494868 9.373485 11.223218 46 H 5.568628 4.952965 4.426638 6.084783 9.539675 47 H 9.784088 8.576091 8.855111 10.816768 13.327644 48 H 7.891398 7.240242 6.482636 8.148011 11.964937 41 42 43 44 45 41 H 0.000000 42 H 6.270195 0.000000 43 H 10.538547 7.691854 0.000000 44 H 5.900394 4.174195 9.359137 0.000000 45 H 11.714865 9.230515 2.256946 10.077036 0.000000 46 H 8.548117 8.031597 4.806127 7.457794 4.302994 47 H 13.267243 11.111891 4.707954 11.229723 2.452758 48 H 10.590166 10.157972 6.355355 8.966839 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off 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 0.0620586 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1363852248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2539 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 3568 3043. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000670 -0.000003491 -0.000002477 2 9 0.000000409 -0.000002903 -0.000000902 3 9 -0.000000127 0.000000840 -0.000000224 4 8 -0.000000278 0.000001569 0.000000535 5 7 -0.000000262 -0.000001392 0.000003296 6 7 0.000000180 -0.000000199 -0.000001464 7 7 -0.000000387 0.000000244 0.000004093 8 7 -0.000000367 -0.000001487 0.000005800 9 7 -0.000000446 0.000003541 0.000000036 10 6 0.000000103 -0.000000093 0.000000228 11 6 0.000000151 -0.000000362 -0.000001820 12 6 0.000000042 -0.000001543 0.000001467 13 6 -0.000000136 0.000000191 -0.000000149 14 6 0.000000249 0.000001018 -0.000003293 15 6 0.000000435 -0.000001035 -0.000001825 16 6 0.000000175 -0.000001304 -0.000000256 17 6 -0.000000287 0.000001852 0.000000364 18 6 0.000000229 -0.000001085 -0.000001673 19 6 0.000000262 -0.000001057 -0.000000459 20 6 -0.000000332 0.000002099 0.000000328 21 6 -0.000000123 -0.000002386 0.000004355 22 6 0.000000591 -0.000002827 -0.000002083 23 6 0.000000013 0.000000700 -0.000000260 24 6 0.000000218 -0.000000108 -0.000001301 25 6 -0.000000814 0.000000082 0.000005890 26 6 0.000000359 -0.000000962 -0.000001517 27 6 -0.000000139 0.000001784 -0.000000902 28 6 0.000000067 -0.000000109 -0.000001062 29 6 -0.000000295 0.000002671 -0.000000359 30 6 -0.000000158 0.000001820 -0.000000681 31 6 -0.000000333 0.000002731 -0.000000274 32 1 0.000000483 -0.000001649 -0.000002366 33 1 0.000000007 -0.000001649 0.000001606 34 1 0.000000239 -0.000002953 0.000000993 35 1 0.000000026 0.000002308 -0.000002740 36 1 0.000000178 0.000001557 -0.000003238 37 1 0.000000394 0.000000766 -0.000004555 38 1 -0.000000381 0.000001660 0.000001995 39 1 -0.000000415 0.000002981 0.000000750 40 1 0.000000359 -0.000002216 -0.000000876 41 1 -0.000000511 0.000003426 0.000000584 42 1 -0.000000002 -0.000003652 0.000003894 43 1 0.000000772 -0.000003859 -0.000002364 44 1 -0.000000867 0.000001068 0.000006767 45 1 0.000000513 -0.000002380 -0.000001949 46 1 -0.000000202 0.000002418 -0.000000575 47 1 0.000000252 -0.000000729 -0.000001330 48 1 -0.000000514 0.000004104 -0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000034 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 77 DE= 1.46D-11 DEPred=-6.21D-12 R=-2.34D+00 Trust test=-2.34D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00240 0.00301 0.00311 0.00532 Eigenvalues --- 0.00707 0.00964 0.01422 0.01443 0.01477 Eigenvalues --- 0.01737 0.01763 0.01956 0.02007 0.02027 Eigenvalues --- 0.02081 0.02089 0.02106 0.02124 0.02132 Eigenvalues --- 0.02145 0.02148 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02266 0.02408 Eigenvalues --- 0.02445 0.02679 0.02914 0.03782 0.04551 Eigenvalues --- 0.04802 0.04911 0.05320 0.05504 0.05600 Eigenvalues --- 0.05624 0.05846 0.05968 0.06597 0.07238 Eigenvalues --- 0.07931 0.08295 0.08408 0.09411 0.12627 Eigenvalues --- 0.14174 0.14916 0.15677 0.15983 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16015 0.16041 Eigenvalues --- 0.16055 0.16080 0.16157 0.16351 0.17292 Eigenvalues --- 0.17805 0.18805 0.19482 0.20272 0.21971 Eigenvalues --- 0.22447 0.22748 0.23024 0.23997 0.24013 Eigenvalues --- 0.24200 0.24424 0.24898 0.24991 0.25032 Eigenvalues --- 0.25108 0.25612 0.25797 0.26162 0.26449 Eigenvalues --- 0.27468 0.28560 0.28651 0.28968 0.30808 Eigenvalues --- 0.31066 0.31793 0.33223 0.34362 0.34441 Eigenvalues --- 0.34553 0.34665 0.34731 0.34865 0.35175 Eigenvalues --- 0.35317 0.35436 0.35471 0.35538 0.35624 Eigenvalues --- 0.35670 0.35695 0.35732 0.35967 0.36163 Eigenvalues --- 0.36284 0.40772 0.41225 0.41395 0.41765 Eigenvalues --- 0.42256 0.42614 0.44069 0.44322 0.45336 Eigenvalues --- 0.45730 0.46231 0.46375 0.46877 0.47124 Eigenvalues --- 0.47199 0.48356 0.49075 0.49759 0.50738 Eigenvalues --- 0.51232 0.53109 0.53726 0.55210 0.59642 Eigenvalues --- 0.62248 0.63806 1.25563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.95504931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.22368 0.77632 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003471 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 -0.00000 2.97106 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 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04224 0.00000 -0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 -0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 0.00000 0.00000 -0.00000 0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 -0.00000 -0.00000 0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 -0.00000 0.00000 -0.00000 1.87548 A3 2.10133 -0.00000 -0.00000 0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 0.00000 0.00000 -0.00000 0.00000 2.27502 A6 1.96251 0.00000 -0.00000 0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 0.00000 1.90409 A11 1.93043 0.00000 -0.00000 0.00000 -0.00000 1.93043 A12 1.91936 0.00000 -0.00000 0.00000 -0.00000 1.91936 A13 1.91043 0.00000 -0.00000 0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 -0.00000 0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A19 1.89466 0.00000 -0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 -0.00000 0.00000 -0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 0.00000 0.00000 -0.00000 0.00000 1.87306 A24 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 -0.00000 0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14551 A28 2.11001 0.00000 -0.00000 0.00000 -0.00000 2.11001 A29 2.02766 0.00000 0.00000 -0.00000 0.00000 2.02766 A30 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 -0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 -0.00000 0.00000 1.88943 A36 1.97868 -0.00000 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1.92913 A55 2.14359 0.00000 0.00000 0.00000 0.00000 2.14359 A56 2.21045 -0.00000 -0.00000 0.00000 -0.00000 2.21045 A57 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A59 2.25222 -0.00000 -0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 -0.00000 -0.00000 0.00000 -0.00000 2.06865 A61 2.08414 0.00000 0.00000 -0.00000 0.00000 2.08414 A62 2.13039 0.00000 0.00000 -0.00000 0.00000 2.13039 A63 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A64 2.08917 0.00000 -0.00000 0.00000 -0.00000 2.08916 A65 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A66 2.00289 0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 -0.00000 -0.00000 0.00000 -0.00000 2.12317 A68 2.15712 0.00000 0.00000 -0.00000 0.00000 2.15712 A69 2.11127 -0.00000 -0.00000 0.00000 -0.00000 2.11127 A70 2.10106 0.00000 -0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 -0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 0.00000 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3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D119 3.13982 0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.587337D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778953 2.571636 2 9 0 -3.577954 -1.141535 1.742135 3 9 0 -7.049220 -1.128232 -1.422037 4 8 0 -0.882560 0.275589 -1.278993 5 7 0 -2.123230 2.064602 0.713497 6 7 0 1.551769 -1.020308 0.239907 7 7 0 -1.800105 2.771371 -0.406072 8 7 0 -3.448407 3.818608 0.736222 9 7 0 8.669036 0.995228 -1.657410 10 6 0 -1.573941 -0.217075 -0.145677 11 6 0 -0.893068 -1.575051 0.259513 12 6 0 -1.444157 0.809583 1.015622 13 6 0 -3.058588 -0.466744 -0.481633 14 6 0 -0.817743 -2.545983 -0.933342 15 6 0 0.480080 -1.401023 0.869805 16 6 0 -3.987632 -0.912018 0.464216 17 6 0 -3.547641 -0.258109 -1.777351 18 6 0 2.666313 -0.991902 1.061877 19 6 0 -5.326998 -1.141932 0.182978 20 6 0 -4.884458 -0.474666 -2.111954 21 6 0 -3.106113 2.705552 1.374906 22 6 0 2.426611 -1.372695 2.361097 23 6 0 -5.751805 -0.913178 -1.120129 24 6 0 3.961480 -0.571614 0.496731 25 6 0 -2.626081 3.808181 -0.345803 26 6 0 5.140297 -0.573748 1.265524 27 6 0 4.034170 -0.154705 -0.844845 28 6 0 6.350459 -0.172456 0.718018 29 6 0 5.239574 0.248560 -1.403876 30 6 0 6.409267 0.242997 -0.624707 31 6 0 7.655324 0.657656 -1.194237 32 1 0 -1.532358 -2.017110 1.027984 33 1 0 -0.385853 1.023955 1.176979 34 1 0 -1.875805 0.421028 1.936867 35 1 0 -0.169071 -2.144314 -1.712792 36 1 0 -1.810876 -2.717462 -1.355353 37 1 0 -0.414376 -3.507618 -0.605142 38 1 0 -1.073540 1.232830 -1.346116 39 1 0 -2.850971 0.076233 -2.536224 40 1 0 -6.007231 -1.485312 0.952564 41 1 0 -5.250231 -0.309639 -3.118751 42 1 0 -3.528028 2.336153 2.298737 43 1 0 3.116162 -1.435523 3.189724 44 1 0 -2.627408 4.577370 -1.105633 45 1 0 5.118951 -0.893882 2.301306 46 1 0 3.130192 -0.150668 -1.441451 47 1 0 7.251168 -0.179637 1.321752 48 1 0 5.281565 0.568411 -2.439288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664945 4.289592 6.326047 0.000000 5 N 5.154156 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346536 8.760749 3.148391 4.821470 7 N 6.012491 4.804828 6.617575 2.798715 1.362852 8 N 7.242314 5.062772 6.488078 4.816393 2.198443 9 N 9.384058 12.888422 15.862789 9.586139 11.101250 10 C 3.910519 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741715 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921365 4.092605 6.409380 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047154 4.337305 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282994 10.028958 4.436294 5.692390 19 C 6.574147 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043641 3.893272 6.169999 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188228 5.935541 23 C 7.539404 3.601434 1.349327 5.014773 5.039436 24 C 3.997842 7.662826 11.190487 5.228352 6.634780 25 C 7.157124 5.455753 6.714954 4.048445 2.101200 26 C 4.722808 8.749711 12.494590 6.593235 7.747545 27 C 5.000042 8.100045 11.141025 4.954581 6.728100 28 C 6.100674 10.028027 13.603116 7.517005 8.764009 29 C 6.319860 9.464594 12.365692 6.123467 7.873510 30 C 6.794617 10.356807 13.551637 7.321195 8.826807 31 C 8.221954 11.749293 14.814348 8.546848 10.061762 32 H 2.777720 2.336901 6.101515 3.316753 4.136231 33 H 3.335412 3.898494 7.469087 2.615065 2.077556 34 H 3.494959 2.318800 6.359770 3.368894 2.063781 35 H 4.400182 4.956063 6.960848 2.559918 5.236467 36 H 4.789078 3.898787 5.474518 3.134639 5.219755 37 H 3.803979 4.595246 7.095771 3.871167 5.975670 38 H 5.272427 4.631089 6.425662 0.978411 2.456766 39 H 6.527213 4.507307 4.507487 2.344145 3.878647 40 H 6.968911 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952771 3.522303 6.184248 4.903527 2.135459 43 H 2.455541 6.855154 11.166815 6.235953 6.770067 44 H 8.088947 6.459040 7.225401 4.645413 3.142838 45 H 4.451577 8.718380 12.727238 7.085502 7.982665 46 H 4.934780 7.491078 10.226262 4.038597 6.095052 47 H 6.796705 10.879883 14.592098 8.551529 9.658464 48 H 7.142981 9.944812 12.488461 6.279209 8.185941 6 7 8 9 10 6 N 0.000000 7 N 5.101880 0.000000 8 N 6.975902 2.262398 0.000000 9 N 7.636601 10.692214 12.670177 0.000000 10 C 3.250219 3.008283 4.536310 10.424663 0.000000 11 C 2.507061 4.489666 5.987367 10.085373 1.572217 12 C 3.595249 2.448781 3.626198 10.462134 1.555470 13 C 4.699196 3.474893 4.472066 11.876741 1.542523 14 C 3.052668 5.432983 7.086315 10.152015 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544998 4.371502 4.769023 12.974210 2.584728 17 C 5.536629 3.756599 4.790357 12.281386 2.561159 18 C 1.385153 6.022125 7.786967 6.883015 4.476416 19 C 6.880078 5.300934 5.333117 14.277376 3.879280 20 C 6.874154 4.791662 5.348509 13.640543 3.859031 21 C 6.071748 2.209496 1.328148 12.279018 3.633383 22 C 2.321416 6.534190 8.006603 7.792517 4.860431 23 C 7.429897 5.449927 5.580455 14.556487 4.346108 24 C 2.464546 6.722087 8.616138 5.408919 5.583840 25 C 6.411848 1.326968 1.359084 11.713782 4.165301 26 C 3.758835 7.883732 9.661201 4.843265 6.870204 27 C 2.843988 6.541652 8.618350 4.844026 5.651871 28 C 4.896414 8.738501 10.580488 3.518798 7.971455 29 C 4.232251 7.544353 9.633602 3.518949 6.944341 30 C 5.093013 8.592686 10.574065 2.595936 8.010790 31 C 6.490432 9.720809 11.705175 1.164516 9.329736 32 H 3.335644 5.005773 6.149145 10.970595 2.149264 33 H 2.968416 2.749476 4.169363 9.488182 2.168208 34 H 4.087223 3.319520 3.931689 11.155367 2.198928 35 H 2.835086 5.341512 7.232438 9.379335 2.853728 36 H 4.090547 5.570327 7.055240 11.122224 2.787722 37 H 3.281241 6.433162 8.042276 10.192706 3.519002 38 H 3.805831 1.943884 4.081957 9.750444 1.947738 39 H 5.319157 3.592442 5.007116 11.589971 2.726087 40 H 7.606747 6.137194 5.892873 15.111514 4.740107 41 H 7.619242 5.362333 5.928728 14.056464 4.728937 42 H 6.427204 3.239001 2.155334 12.892539 4.038885 43 H 3.364692 7.402526 8.758946 7.761293 5.882736 44 H 7.114071 2.106050 2.154574 11.863636 5.001801 45 H 4.121909 8.284764 9.902357 5.642985 7.158254 46 H 2.464681 5.823929 7.985949 5.660257 4.879786 47 H 5.861763 9.675711 11.437208 3.502294 8.946358 48 H 4.859371 7.690062 9.841751 3.502637 7.271562 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830301 4.512658 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488146 5.952538 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852929 5.853291 20 C 4.771362 4.823556 2.447817 4.713560 6.207036 21 C 4.946234 2.546739 3.675930 6.176024 5.475387 22 C 3.934193 4.642789 6.244139 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200568 6.560047 24 C 4.962841 5.603380 7.088691 5.365091 3.598228 25 C 5.687612 3.498859 4.298895 6.632547 6.185608 26 C 6.198077 6.732837 8.383658 6.650035 4.749590 27 C 5.245442 5.865430 7.108904 5.409907 4.138223 28 C 7.392306 7.861871 9.489781 7.729408 5.999481 29 C 6.610727 7.130287 8.379838 6.687448 5.526620 30 C 7.577020 8.042883 9.495498 7.752634 6.331795 31 C 8.953958 9.365208 10.796295 9.062241 7.744840 32 H 1.093004 2.828096 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593206 34 H 2.786327 1.089031 2.834830 4.261543 3.163651 35 H 2.176745 4.218483 3.560800 1.090713 2.764722 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987907 40 H 5.161689 5.108049 3.433496 5.622495 6.488387 41 H 5.656748 5.729913 3.432546 5.424408 7.066553 42 H 5.137993 2.884323 3.975811 6.451917 5.663326 43 H 4.967850 5.528448 7.248788 5.805894 3.511715 44 H 6.536347 4.482859 5.100821 7.351648 7.021397 45 H 6.385709 6.901389 8.648661 6.959649 4.881138 46 H 4.594427 5.280527 6.270738 4.645632 3.732075 47 H 8.330913 8.756767 10.470230 8.705881 6.895192 48 H 7.071354 7.565045 8.629143 7.012052 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833177 4.349133 6.862219 4.599582 5.043262 22 C 6.704692 7.352601 1.374930 8.057041 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852173 1.474276 9.311258 9.223082 25 C 4.978979 4.408323 7.282293 5.663761 5.153866 26 C 9.169276 9.210808 2.517325 10.538454 10.578889 27 C 8.163117 7.639641 2.491490 9.469029 9.013871 28 C 10.367618 10.208163 3.789811 11.729841 11.589799 29 C 9.485675 8.809730 3.773640 10.775158 10.174500 30 C 10.517382 10.035921 4.287102 11.845265 11.413815 31 C 11.864770 11.255446 5.718507 13.178616 12.624202 32 H 2.750897 3.876256 4.322156 3.984880 4.845093 33 H 4.150763 4.513165 3.659596 5.485802 5.770649 34 H 2.899229 4.129368 4.836612 4.174890 5.123203 35 H 4.565010 3.869970 4.131132 5.585958 5.018160 36 H 3.362844 3.040206 5.372689 4.148720 3.879367 37 H 4.544098 4.663769 4.312589 5.509217 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758633 4.831675 7.139722 4.450821 5.403222 43 H 7.626686 8.394308 2.219661 8.967367 9.645774 44 H 5.869243 4.967886 7.983632 6.454357 5.624057 45 H 9.290052 9.599451 2.749768 10.661458 10.941700 46 H 7.407742 6.687139 2.681326 8.668647 8.049172 47 H 11.295237 11.234985 4.663497 12.666219 12.615499 48 H 9.825478 8.892479 4.640288 11.060885 10.224636 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130311 8.900369 0.000000 24 C 7.839762 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714977 7.955402 0.000000 26 C 8.875193 3.033594 11.155467 1.407359 9.061694 27 C 8.005749 3.787586 9.819183 1.406742 7.766109 28 C 9.906624 4.420053 12.263452 2.432184 9.877017 29 C 9.132849 4.971544 11.056245 2.432801 8.698215 30 C 10.030208 5.233262 12.225949 2.812984 9.717295 31 C 11.251795 6.640946 13.499040 4.244404 10.786701 32 H 4.990050 4.226806 4.861769 5.705606 6.084204 33 H 3.204178 3.880209 6.150010 4.680585 3.884508 34 H 2.654903 4.680619 5.113581 6.093703 4.152867 35 H 6.456105 4.891782 5.747509 4.941339 6.583142 36 H 6.208143 5.794540 4.340701 6.430783 6.653403 37 H 7.054752 4.629004 5.956885 5.383526 7.647210 38 H 3.701922 5.725666 5.151949 5.657166 3.169139 39 H 4.719678 7.344114 3.376254 7.485186 4.333123 40 H 5.114509 8.551394 2.165327 10.020869 6.413970 41 H 5.820788 9.491719 2.147167 9.899291 5.615323 42 H 1.080709 7.015495 5.214593 8.233776 3.158159 43 H 7.691474 1.079839 9.873627 2.951798 8.542233 44 H 3.144191 8.541932 6.317292 8.514285 1.081201 45 H 9.025842 2.735238 11.396487 2.167968 9.439391 46 H 7.414942 4.055582 8.920456 2.150531 7.071606 47 H 10.751764 5.077399 13.250591 3.414141 10.781627 48 H 9.458784 5.912897 11.210287 3.415039 8.798276 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753158 5.001361 6.857109 6.237586 7.073162 34 H 7.118003 6.557225 8.337220 7.862502 8.673856 35 H 6.287006 4.730657 7.231967 5.922391 7.082211 36 H 7.731968 6.402571 8.796779 7.649084 8.767492 37 H 6.554493 5.575755 7.657484 6.834764 7.786501 38 H 6.978264 5.316506 7.832704 6.389643 7.582388 39 H 8.873338 7.093607 9.763107 8.171219 9.456940 40 H 11.189115 10.287416 12.429446 11.621091 12.635041 41 H 11.280723 9.560061 12.219478 10.643702 11.936061 42 H 9.201898 8.559984 10.313889 9.743626 10.567765 43 H 2.922726 4.331395 4.262083 5.333496 5.311483 44 H 9.617362 8.175401 10.319334 8.984262 10.033921 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391505 3.253422 0.000000 34 H 10.035050 2.624603 1.777895 0.000000 35 H 8.327130 3.063754 4.293681 4.776393 0.000000 36 H 10.051185 2.499672 4.737257 4.548961 1.775327 37 H 9.100362 2.477620 4.869489 4.902229 1.773601 38 H 8.749112 4.050800 2.623461 3.475721 3.515341 39 H 10.607601 4.338710 4.556628 4.591120 3.577912 40 H 13.995230 4.506993 6.160088 4.655284 6.451551 41 H 13.084065 5.825243 6.625251 6.122084 5.582198 42 H 11.835775 4.954636 3.585174 2.555092 6.888363 43 H 6.648647 5.159467 4.729089 5.471395 5.943888 44 H 11.004844 7.017024 4.781385 5.205468 7.182834 45 H 4.589039 6.864611 5.936756 7.126599 6.755719 46 H 4.603403 5.596524 4.538555 6.066290 3.864374 47 H 2.682276 8.978471 7.732638 9.167377 8.253991 48 H 2.681948 8.070715 6.738288 8.390495 6.131567 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843077 0.000000 39 H 3.206398 4.744477 2.431735 0.000000 40 H 4.945105 6.147861 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468386 7.230284 4.530650 5.379823 4.749972 43 H 6.824720 5.582050 6.726631 8.407054 9.393810 44 H 7.344635 8.397323 3.695711 4.728298 7.239854 45 H 8.044818 6.774714 7.494901 9.373498 11.223227 46 H 5.568662 4.953028 4.426570 6.084761 9.539658 47 H 9.784074 8.576068 8.855132 10.816777 13.327650 48 H 7.891426 7.240293 6.482580 8.147992 11.964922 41 42 43 44 45 41 H 0.000000 42 H 6.270198 0.000000 43 H 10.538549 7.691857 0.000000 44 H 5.900398 4.174195 9.359144 0.000000 45 H 11.714875 9.230568 2.256950 10.077099 0.000000 46 H 8.548105 8.031512 4.806124 7.457686 4.302994 47 H 13.267251 11.111921 4.707956 11.229764 2.452759 48 H 10.590154 10.157890 6.355352 8.966730 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366723019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2683. Iteration 1 A*A^-1 deviation from orthogonality is 3.35D-15 for 2804 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2683. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2317 1077. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000694 -0.000003400 -0.000002404 2 9 0.000000457 -0.000002925 -0.000000801 3 9 -0.000000091 0.000000852 -0.000000224 4 8 -0.000000281 0.000001582 0.000000624 5 7 -0.000000314 -0.000001276 0.000003364 6 7 0.000000170 -0.000000128 -0.000001523 7 7 -0.000000438 0.000000264 0.000004080 8 7 -0.000000478 -0.000001608 0.000005985 9 7 -0.000000437 0.000003529 0.000000024 10 6 0.000000014 -0.000000081 0.000000116 11 6 0.000000211 -0.000000460 -0.000001863 12 6 0.000000059 -0.000001656 0.000001485 13 6 -0.000000050 0.000000184 -0.000000006 14 6 0.000000224 0.000001116 -0.000003219 15 6 0.000000375 -0.000001124 -0.000001871 16 6 0.000000190 -0.000001237 -0.000000492 17 6 -0.000000250 0.000001855 0.000000406 18 6 0.000000302 -0.000001048 -0.000001674 19 6 0.000000208 -0.000001068 -0.000000508 20 6 -0.000000295 0.000002119 0.000000294 21 6 -0.000000187 -0.000002343 0.000004352 22 6 0.000000572 -0.000002888 -0.000002116 23 6 -0.000000062 0.000000646 -0.000000143 24 6 0.000000167 -0.000000094 -0.000001312 25 6 -0.000000612 0.000000076 0.000005719 26 6 0.000000288 -0.000000963 -0.000001497 27 6 -0.000000135 0.000001730 -0.000000787 28 6 0.000000137 -0.000000046 -0.000001121 29 6 -0.000000285 0.000002665 -0.000000428 30 6 -0.000000155 0.000001806 -0.000000643 31 6 -0.000000319 0.000002743 -0.000000261 32 1 0.000000469 -0.000001646 -0.000002359 33 1 0.000000027 -0.000001660 0.000001593 34 1 0.000000256 -0.000002928 0.000001001 35 1 0.000000017 0.000002279 -0.000002746 36 1 0.000000181 0.000001554 -0.000003247 37 1 0.000000408 0.000000750 -0.000004562 38 1 -0.000000405 0.000001648 0.000001986 39 1 -0.000000446 0.000002994 0.000000713 40 1 0.000000371 -0.000002213 -0.000000886 41 1 -0.000000498 0.000003431 0.000000577 42 1 0.000000045 -0.000003650 0.000003835 43 1 0.000000732 -0.000003884 -0.000002348 44 1 -0.000000881 0.000001098 0.000006764 45 1 0.000000529 -0.000002357 -0.000001956 46 1 -0.000000221 0.000002401 -0.000000597 47 1 0.000000241 -0.000000719 -0.000001330 48 1 -0.000000505 0.000004080 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006764 RMS 0.000001850 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 0.000000018 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 78 DE= 1.64D-11 DEPred=-1.59D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00239 0.00292 0.00329 0.00535 Eigenvalues --- 0.00706 0.00964 0.01419 0.01442 0.01476 Eigenvalues --- 0.01745 0.01767 0.01957 0.02007 0.02027 Eigenvalues --- 0.02081 0.02089 0.02106 0.02124 0.02131 Eigenvalues --- 0.02146 0.02148 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02267 0.02408 Eigenvalues --- 0.02445 0.02688 0.02922 0.03782 0.04693 Eigenvalues --- 0.04820 0.04963 0.05339 0.05506 0.05623 Eigenvalues --- 0.05640 0.05868 0.05968 0.06607 0.07266 Eigenvalues --- 0.07937 0.08315 0.08412 0.09414 0.12638 Eigenvalues --- 0.14261 0.14982 0.15756 0.15985 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16041 Eigenvalues --- 0.16055 0.16086 0.16158 0.16383 0.17332 Eigenvalues --- 0.17795 0.18852 0.19558 0.20288 0.21986 Eigenvalues --- 0.22447 0.22764 0.23068 0.24010 0.24036 Eigenvalues --- 0.24216 0.24432 0.24897 0.24992 0.25056 Eigenvalues --- 0.25128 0.25617 0.25803 0.26169 0.26473 Eigenvalues --- 0.27611 0.28572 0.28735 0.29004 0.30817 Eigenvalues --- 0.31269 0.31831 0.33113 0.34382 0.34442 Eigenvalues --- 0.34553 0.34668 0.34736 0.34877 0.35174 Eigenvalues --- 0.35361 0.35437 0.35476 0.35538 0.35627 Eigenvalues --- 0.35670 0.35701 0.35746 0.35967 0.36167 Eigenvalues --- 0.36254 0.40799 0.41248 0.41393 0.41802 Eigenvalues --- 0.42270 0.42623 0.44089 0.44441 0.45364 Eigenvalues --- 0.45761 0.46254 0.46387 0.46877 0.47126 Eigenvalues --- 0.47209 0.48376 0.49074 0.49774 0.51012 Eigenvalues --- 0.51241 0.53169 0.53733 0.55228 0.59641 Eigenvalues --- 0.62316 0.63829 1.25687 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-5.28845524D-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: 0.61137 0.38863 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 -0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 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-3.14075 D115 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.990437D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778963 2.571630 2 9 0 -3.577952 -1.141536 1.742134 3 9 0 -7.049223 -1.128225 -1.422032 4 8 0 -0.882561 0.275588 -1.278996 5 7 0 -2.123226 2.064600 0.713498 6 7 0 1.551768 -1.020310 0.239904 7 7 0 -1.800103 2.771369 -0.406072 8 7 0 -3.448399 3.818610 0.736230 9 7 0 8.669035 0.995234 -1.657405 10 6 0 -1.573941 -0.217076 -0.145679 11 6 0 -0.893069 -1.575053 0.259508 12 6 0 -1.444155 0.809580 1.015621 13 6 0 -3.058589 -0.466744 -0.481633 14 6 0 -0.817744 -2.545983 -0.933349 15 6 0 0.480079 -1.401028 0.869801 16 6 0 -3.987632 -0.912018 0.464217 17 6 0 -3.547644 -0.258107 -1.777351 18 6 0 2.666312 -0.991905 1.061875 19 6 0 -5.326999 -1.141929 0.182981 20 6 0 -4.884462 -0.474662 -2.111951 21 6 0 -3.106105 2.705552 1.374911 22 6 0 2.426610 -1.372704 2.361093 23 6 0 -5.751807 -0.913173 -1.120126 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626076 3.808182 -0.345799 26 6 0 5.140291 -0.573725 1.265531 27 6 0 4.034174 -0.154726 -0.844852 28 6 0 6.350453 -0.172432 0.718026 29 6 0 5.239578 0.248541 -1.403881 30 6 0 6.409266 0.243001 -0.624704 31 6 0 7.655322 0.657661 -1.194233 32 1 0 -1.532359 -2.017114 1.027979 33 1 0 -0.385850 1.023951 1.176976 34 1 0 -1.875801 0.421024 1.936866 35 1 0 -0.169072 -2.144314 -1.712798 36 1 0 -1.810878 -2.717461 -1.355360 37 1 0 -0.414378 -3.507620 -0.605150 38 1 0 -1.073540 1.232830 -1.346118 39 1 0 -2.850974 0.076234 -2.536224 40 1 0 -6.007231 -1.485309 0.952567 41 1 0 -5.250236 -0.309633 -3.118748 42 1 0 -3.528018 2.336154 2.298744 43 1 0 3.116161 -1.435537 3.189720 44 1 0 -2.627404 4.577371 -1.105628 45 1 0 5.118941 -0.893841 2.301319 46 1 0 3.130199 -0.150706 -1.441463 47 1 0 7.251158 -0.179595 1.321767 48 1 0 5.281572 0.568376 -2.439298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664947 4.289592 6.326047 0.000000 5 N 5.154157 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148392 4.821467 7 N 6.012494 4.804827 6.617573 2.798714 1.362852 8 N 7.242314 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888419 15.862791 9.586140 11.101244 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741717 2.981236 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092607 6.409382 2.843403 5.066938 15 C 1.766359 4.158836 7.875108 3.047156 4.337304 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763305 3.691647 18 C 2.552493 6.282990 10.028958 4.436295 5.692386 19 C 6.574145 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043641 3.893274 6.170002 4.229905 1.346974 22 C 1.723820 6.040803 10.206038 5.188230 5.935540 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662822 11.190488 5.228353 6.634775 25 C 7.157126 5.455753 6.714955 4.048446 2.101200 26 C 4.722808 8.749704 12.494588 6.593232 7.747527 27 C 5.000042 8.100046 11.141029 4.954587 6.728108 28 C 6.100675 10.028020 13.603115 7.517002 8.763993 29 C 6.319860 9.464595 12.365696 6.123472 7.873515 30 C 6.794617 10.356803 13.551639 7.321195 8.826801 31 C 8.221954 11.749290 14.814349 8.546849 10.061755 32 H 2.777719 2.336901 6.101514 3.316753 4.136232 33 H 3.335414 3.898494 7.469087 2.615065 2.077556 34 H 3.494959 2.318800 6.359769 3.368894 2.063781 35 H 4.400182 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898790 5.474521 3.134637 5.219755 37 H 3.803977 4.595247 7.095772 3.871166 5.975670 38 H 5.272429 4.631089 6.425662 0.978411 2.456766 39 H 6.527213 4.507307 4.507487 2.344145 3.878648 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952770 3.522305 6.184253 4.903528 2.135459 43 H 2.455541 6.855150 11.166814 6.235956 6.770067 44 H 8.088949 6.459040 7.225401 4.645413 3.142838 45 H 4.451578 8.718370 12.727235 7.085496 7.982639 46 H 4.934781 7.491083 10.226268 4.038610 6.095073 47 H 6.796706 10.879875 14.592096 8.551523 9.658441 48 H 7.142981 9.944815 12.488467 6.279217 8.185954 6 7 8 9 10 6 N 0.000000 7 N 5.101878 0.000000 8 N 6.975898 2.262398 0.000000 9 N 7.636601 10.692209 12.670167 0.000000 10 C 3.250219 3.008282 4.536311 10.424662 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595245 2.448781 3.626198 10.462129 1.555470 13 C 4.699196 3.474892 4.472069 11.876741 1.542523 14 C 3.052670 5.432981 7.086316 10.152017 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544998 4.371501 4.769025 12.974209 2.584728 17 C 5.536630 3.756598 4.790360 12.281388 2.561159 18 C 1.385154 6.022123 7.786962 6.883015 4.476415 19 C 6.880078 5.300932 5.333120 14.277376 3.879280 20 C 6.874155 4.791661 5.348513 13.640545 3.859031 21 C 6.071744 2.209496 1.328148 12.279009 3.633384 22 C 2.321416 6.534190 8.006600 7.792518 4.860431 23 C 7.429897 5.449926 5.580458 14.556489 4.346108 24 C 2.464546 6.722084 8.616131 5.408919 5.583839 25 C 6.411845 1.326968 1.359084 11.713775 4.165302 26 C 3.758836 7.883716 9.661178 4.843265 6.870199 27 C 2.843988 6.541662 8.618359 4.844026 5.651875 28 C 4.896415 8.738486 10.580465 3.518798 7.971450 29 C 4.232251 7.544362 9.633608 3.518949 6.944344 30 C 5.093013 8.592682 10.574056 2.595936 8.010788 31 C 6.490432 9.720804 11.705166 1.164516 9.329734 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968412 2.749477 4.169362 9.488175 2.168208 34 H 4.087219 3.319520 3.931689 11.155361 2.198928 35 H 2.835088 5.341511 7.232439 9.379337 2.853728 36 H 4.090548 5.570325 7.055242 11.122226 2.787721 37 H 3.281244 6.433162 8.042277 10.192709 3.519002 38 H 3.805831 1.943884 4.081958 9.750442 1.947738 39 H 5.319158 3.592441 5.007119 11.589974 2.726087 40 H 7.606746 6.137193 5.892876 15.111513 4.740107 41 H 7.619243 5.362332 5.928732 14.056468 4.728937 42 H 6.427200 3.239001 2.155334 12.892528 4.038886 43 H 3.364692 7.402528 8.758945 7.761294 5.882736 44 H 7.114069 2.106050 2.154574 11.863629 5.001801 45 H 4.121910 8.284739 9.902323 5.642984 7.158246 46 H 2.464680 5.823954 7.985973 5.660257 4.879795 47 H 5.861764 9.675689 11.437177 3.502294 8.946351 48 H 4.859370 7.690079 9.841768 3.502637 7.271567 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642787 6.244138 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603375 7.088691 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732824 8.383655 6.650042 4.749590 27 C 5.245442 5.865435 7.108907 5.409903 4.138223 28 C 7.392307 7.861859 9.489778 7.729414 5.999481 29 C 6.610727 7.130290 8.379841 6.687444 5.526620 30 C 7.577021 8.042878 9.495498 7.752636 6.331795 31 C 8.953958 9.365202 10.796295 9.062243 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161689 5.108048 3.433496 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975814 6.451920 5.663325 43 H 4.967850 5.528447 7.248788 5.805893 3.511715 44 H 6.536347 4.482859 5.100822 7.351648 7.021398 45 H 6.385711 6.901368 8.648655 6.959661 4.881139 46 H 4.594426 5.280542 6.270746 4.645621 3.732074 47 H 8.330915 8.756749 10.470224 8.705890 6.895193 48 H 7.071353 7.565054 8.629149 7.012045 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833179 4.349136 6.862214 4.599585 5.043265 22 C 6.704690 7.352601 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852175 1.474276 9.311257 9.223084 25 C 4.978980 4.408325 7.282290 5.663761 5.153867 26 C 9.169271 9.210806 2.517325 10.538450 10.578888 27 C 8.163119 7.639646 2.491490 9.469032 9.013876 28 C 10.367613 10.208162 3.789811 11.729838 11.589799 29 C 9.485678 8.809735 3.773640 10.775160 10.174505 30 C 10.517380 10.035923 4.287102 11.845265 11.413817 31 C 11.864768 11.255448 5.718507 13.178616 12.624205 32 H 2.750896 3.876255 4.322157 3.984879 4.845091 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836607 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585961 5.018163 36 H 3.362847 3.040206 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831678 7.139715 4.450825 5.403226 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869243 4.967886 7.983629 6.454357 5.624058 45 H 9.290045 9.599447 2.749768 10.661452 10.941697 46 H 7.407748 6.687147 2.681326 8.668653 8.049179 47 H 11.295231 11.234982 4.663498 12.666213 12.615497 48 H 9.825482 8.892486 4.640288 11.060889 10.224643 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130314 8.900368 0.000000 24 C 7.839755 2.544290 9.852857 0.000000 25 C 2.099300 7.726478 5.714977 7.955397 0.000000 26 C 8.875172 3.033594 11.155464 1.407359 9.061675 27 C 8.005755 3.787587 9.819187 1.406742 7.766120 28 C 9.906603 4.420053 12.263450 2.432184 9.876998 29 C 9.132854 4.971545 11.056248 2.432801 8.698223 30 C 10.030200 5.233262 12.225950 2.812984 9.717289 31 C 11.251786 6.640946 13.499042 4.244404 10.786694 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880208 6.150010 4.680579 3.884507 34 H 2.654903 4.680616 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653403 37 H 7.054753 4.629004 5.956887 5.383529 7.647210 38 H 3.701922 5.725667 5.151949 5.657166 3.169139 39 H 4.719680 7.344115 3.376254 7.485188 4.333125 40 H 5.114511 8.551391 2.165327 10.020868 6.413970 41 H 5.820792 9.491719 2.147167 9.899293 5.615324 42 H 1.080709 7.015490 5.214598 8.233767 3.158159 43 H 7.691472 1.079838 9.873626 2.951799 8.542234 44 H 3.144191 8.541932 6.317292 8.514281 1.081201 45 H 9.025810 2.735238 11.396483 2.167969 9.439361 46 H 7.414962 4.055582 8.920462 2.150531 7.071632 47 H 10.751735 5.077399 13.250588 3.414141 10.781600 48 H 9.458797 5.912897 11.210293 3.415039 8.798294 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753142 5.001367 6.857094 6.237589 7.073155 34 H 7.117989 6.557229 8.337207 7.862503 8.673850 35 H 6.287013 4.730652 7.231973 5.922388 7.082213 36 H 7.731974 6.402567 8.796785 7.649081 8.767494 37 H 6.554505 5.575748 7.657494 6.834759 7.786504 38 H 6.978256 5.316514 7.832696 6.389649 7.582386 39 H 8.873337 7.093613 9.763107 8.171225 9.456942 40 H 11.189110 10.287418 12.429442 11.621092 12.635040 41 H 11.280723 9.560066 12.219478 10.643708 11.936064 42 H 9.201875 8.559989 10.313867 9.743628 10.567755 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617343 8.175412 10.319315 8.984271 10.033915 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391499 3.253423 0.000000 34 H 10.035044 2.624604 1.777895 0.000000 35 H 8.327132 3.063754 4.293680 4.776393 0.000000 36 H 10.051187 2.499672 4.737256 4.548962 1.775327 37 H 9.100365 2.477619 4.869489 4.902229 1.773601 38 H 8.749110 4.050800 2.623462 3.475721 3.515340 39 H 10.607604 4.338709 4.556628 4.591120 3.577913 40 H 13.995229 4.506993 6.160087 4.655283 6.451554 41 H 13.084069 5.825242 6.625251 6.122083 5.582201 42 H 11.835765 4.954638 3.585172 2.555092 6.888365 43 H 6.648648 5.159466 4.729090 5.471393 5.943888 44 H 11.004837 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864614 5.936732 7.126578 6.755731 46 H 4.603403 5.596523 4.538572 6.066302 3.864361 47 H 2.682276 8.978472 7.732618 9.167360 8.254001 48 H 2.681948 8.070714 6.738298 8.390502 6.131559 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744476 2.431735 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468390 7.230286 4.530651 5.379827 4.749976 43 H 6.824719 5.582049 6.726633 8.407056 9.393806 44 H 7.344634 8.397323 3.695712 4.728300 7.239854 45 H 8.044829 6.774734 7.494888 9.373496 11.223220 46 H 5.568652 4.953011 4.426589 6.084771 9.539663 47 H 9.784083 8.576084 8.855121 10.816775 13.327644 48 H 7.891419 7.240282 6.482592 8.148001 11.964926 41 42 43 44 45 41 H 0.000000 42 H 6.270203 0.000000 43 H 10.538549 7.691852 0.000000 44 H 5.900399 4.174195 9.359146 0.000000 45 H 11.714873 9.230535 2.256949 10.077069 0.000000 46 H 8.548113 8.031530 4.806126 7.457713 4.302994 47 H 13.267251 11.111891 4.707956 11.229736 2.452758 48 H 10.590162 10.157901 6.355353 8.966751 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366977210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 4.00D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3084 368. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1649 1448. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.65D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003398 -0.000002425 2 9 0.000000447 -0.000002921 -0.000000808 3 9 -0.000000076 0.000000860 -0.000000220 4 8 -0.000000279 0.000001580 0.000000657 5 7 -0.000000218 -0.000001306 0.000003297 6 7 0.000000162 -0.000000099 -0.000001521 7 7 -0.000000495 0.000000280 0.000004215 8 7 -0.000000467 -0.000001535 0.000005901 9 7 -0.000000403 0.000003541 0.000000009 10 6 0.000000008 -0.000000050 0.000000100 11 6 0.000000288 -0.000000519 -0.000001869 12 6 0.000000044 -0.000001611 0.000001450 13 6 -0.000000009 0.000000175 -0.000000006 14 6 0.000000213 0.000001127 -0.000003194 15 6 0.000000338 -0.000001122 -0.000001851 16 6 0.000000198 -0.000001245 -0.000000447 17 6 -0.000000272 0.000001871 0.000000370 18 6 0.000000321 -0.000001084 -0.000001668 19 6 0.000000175 -0.000001064 -0.000000541 20 6 -0.000000299 0.000002112 0.000000307 21 6 -0.000000172 -0.000002349 0.000004296 22 6 0.000000585 -0.000002847 -0.000002122 23 6 -0.000000057 0.000000630 -0.000000144 24 6 0.000000159 -0.000000100 -0.000001319 25 6 -0.000000639 0.000000048 0.000005719 26 6 0.000000319 -0.000000963 -0.000001514 27 6 -0.000000120 0.000001741 -0.000000771 28 6 0.000000144 -0.000000013 -0.000001279 29 6 -0.000000195 0.000002680 -0.000000359 30 6 -0.000000100 0.000001802 -0.000000636 31 6 -0.000000480 0.000002698 -0.000000186 32 1 0.000000470 -0.000001649 -0.000002349 33 1 0.000000037 -0.000001681 0.000001583 34 1 0.000000249 -0.000002932 0.000001012 35 1 0.000000019 0.000002280 -0.000002751 36 1 0.000000167 0.000001549 -0.000003262 37 1 0.000000413 0.000000736 -0.000004566 38 1 -0.000000428 0.000001647 0.000001986 39 1 -0.000000444 0.000003002 0.000000711 40 1 0.000000372 -0.000002212 -0.000000883 41 1 -0.000000487 0.000003427 0.000000591 42 1 0.000000019 -0.000003670 0.000003896 43 1 0.000000751 -0.000003877 -0.000002347 44 1 -0.000000885 0.000001094 0.000006785 45 1 0.000000489 -0.000002398 -0.000001934 46 1 -0.000000248 0.000002416 -0.000000604 47 1 0.000000221 -0.000000741 -0.000001336 48 1 -0.000000519 0.000004089 0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006785 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000018 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 79 DE= 1.46D-11 DEPred=-3.99D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 4.56D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00041 0.00237 0.00276 0.00305 0.00532 Eigenvalues --- 0.00707 0.00965 0.01421 0.01443 0.01479 Eigenvalues --- 0.01743 0.01768 0.01958 0.02007 0.02027 Eigenvalues --- 0.02081 0.02089 0.02107 0.02124 0.02132 Eigenvalues --- 0.02146 0.02148 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02227 0.02236 0.02267 0.02407 Eigenvalues --- 0.02445 0.02679 0.02918 0.03786 0.04558 Eigenvalues --- 0.04811 0.04924 0.05327 0.05504 0.05600 Eigenvalues --- 0.05624 0.05848 0.05964 0.06601 0.07244 Eigenvalues --- 0.07948 0.08300 0.08410 0.09413 0.12611 Eigenvalues --- 0.14177 0.14911 0.15681 0.15983 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16015 0.16041 Eigenvalues --- 0.16059 0.16080 0.16157 0.16355 0.17300 Eigenvalues --- 0.17801 0.18852 0.19458 0.20253 0.21977 Eigenvalues --- 0.22448 0.22759 0.23025 0.23997 0.24008 Eigenvalues --- 0.24209 0.24423 0.24899 0.24991 0.25038 Eigenvalues --- 0.25113 0.25612 0.25799 0.26163 0.26462 Eigenvalues --- 0.27517 0.28597 0.28699 0.28982 0.30816 Eigenvalues --- 0.31114 0.31795 0.33248 0.34372 0.34443 Eigenvalues --- 0.34553 0.34672 0.34733 0.34869 0.35176 Eigenvalues --- 0.35333 0.35436 0.35470 0.35538 0.35624 Eigenvalues --- 0.35670 0.35698 0.35734 0.35968 0.36167 Eigenvalues --- 0.36296 0.40750 0.41201 0.41390 0.41781 Eigenvalues --- 0.42270 0.42616 0.44075 0.44384 0.45343 Eigenvalues --- 0.45720 0.46242 0.46386 0.46881 0.47125 Eigenvalues --- 0.47203 0.48365 0.49078 0.49763 0.50772 Eigenvalues --- 0.51227 0.53125 0.53717 0.55248 0.59676 Eigenvalues --- 0.62290 0.63747 1.25569 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-5.68376802D-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: 0.48713 0.51287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 -0.00000 0.00000 0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 0.00000 -0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 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2.11165 A73 2.07520 0.00000 0.00000 -0.00000 0.00000 2.07520 A74 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A75 2.09266 0.00000 -0.00000 0.00000 0.00000 2.09266 A76 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A77 2.09285 0.00000 -0.00000 0.00000 0.00000 2.09285 A78 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A79 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A80 2.09236 0.00000 -0.00000 0.00000 -0.00000 2.09236 A81 2.08924 0.00000 -0.00000 0.00000 0.00000 2.08924 A82 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A83 2.09757 -0.00000 -0.00000 -0.00000 -0.00000 2.09757 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00675 -0.00000 -0.00000 -0.00000 -0.00000 0.00675 D2 3.11220 -0.00000 -0.00000 -0.00000 -0.00000 3.11220 D3 -0.00332 0.00000 -0.00000 -0.00000 -0.00000 -0.00333 D4 3.13703 0.00000 -0.00000 -0.00000 -0.00000 3.13703 D5 -2.79976 -0.00000 -0.00000 0.00000 0.00000 -2.79976 D6 -0.72222 0.00000 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0.00000 -3.14075 D115 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.453454D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778959 2.571632 2 9 0 -3.577953 -1.141535 1.742135 3 9 0 -7.049222 -1.128228 -1.422034 4 8 0 -0.882561 0.275589 -1.278995 5 7 0 -2.123228 2.064601 0.713497 6 7 0 1.551769 -1.020309 0.239905 7 7 0 -1.800104 2.771370 -0.406073 8 7 0 -3.448403 3.818609 0.736226 9 7 0 8.669035 0.995231 -1.657407 10 6 0 -1.573941 -0.217076 -0.145678 11 6 0 -0.893069 -1.575052 0.259510 12 6 0 -1.444156 0.809582 1.015621 13 6 0 -3.058589 -0.466744 -0.481633 14 6 0 -0.817743 -2.545983 -0.933346 15 6 0 0.480080 -1.401026 0.869803 16 6 0 -3.987632 -0.912018 0.464216 17 6 0 -3.547642 -0.258108 -1.777351 18 6 0 2.666312 -0.991903 1.061876 19 6 0 -5.326999 -1.141930 0.182980 20 6 0 -4.884460 -0.474664 -2.111952 21 6 0 -3.106109 2.705552 1.374908 22 6 0 2.426610 -1.372700 2.361095 23 6 0 -5.751806 -0.913175 -1.120127 24 6 0 3.961479 -0.571614 0.496731 25 6 0 -2.626078 3.808181 -0.345801 26 6 0 5.140294 -0.573737 1.265527 27 6 0 4.034172 -0.154715 -0.844848 28 6 0 6.350456 -0.172444 0.718022 29 6 0 5.239576 0.248551 -1.403879 30 6 0 6.409266 0.242999 -0.624705 31 6 0 7.655323 0.657659 -1.194235 32 1 0 -1.532358 -2.017112 1.027981 33 1 0 -0.385851 1.023953 1.176977 34 1 0 -1.875803 0.421026 1.936867 35 1 0 -0.169072 -2.144314 -1.712795 36 1 0 -1.810877 -2.717462 -1.355356 37 1 0 -0.414377 -3.507619 -0.605146 38 1 0 -1.073540 1.232829 -1.346117 39 1 0 -2.850973 0.076233 -2.536224 40 1 0 -6.007231 -1.485310 0.952566 41 1 0 -5.250234 -0.309637 -3.118750 42 1 0 -3.528022 2.336154 2.298741 43 1 0 3.116161 -1.435531 3.189722 44 1 0 -2.627406 4.577370 -1.105631 45 1 0 5.118946 -0.893863 2.301312 46 1 0 3.130195 -0.150686 -1.441456 47 1 0 7.251164 -0.179617 1.321759 48 1 0 5.281568 0.568395 -2.439292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664947 4.289592 6.326047 0.000000 5 N 5.154157 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346535 8.760750 3.148391 4.821468 7 N 6.012493 4.804828 6.617574 2.798715 1.362852 8 N 7.242314 5.062773 6.488080 4.816394 2.198442 9 N 9.384058 12.888420 15.862790 9.586139 11.101247 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741716 2.981236 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921365 4.092606 6.409382 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282992 10.028958 4.436295 5.692388 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043641 3.893273 6.170000 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188229 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662824 11.190488 5.228353 6.634777 25 C 7.157126 5.455753 6.714955 4.048446 2.101200 26 C 4.722808 8.749708 12.494589 6.593234 7.747536 27 C 5.000042 8.100045 11.141027 4.954584 6.728103 28 C 6.100674 10.028023 13.603115 7.517004 8.764001 29 C 6.319860 9.464594 12.365694 6.123470 7.873512 30 C 6.794617 10.356805 13.551638 7.321195 8.826804 31 C 8.221954 11.749291 14.814349 8.546848 10.061758 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335413 3.898494 7.469087 2.615065 2.077556 34 H 3.494959 2.318800 6.359770 3.368894 2.063781 35 H 4.400182 4.956064 6.960851 2.559918 5.236467 36 H 4.789077 3.898789 5.474520 3.134638 5.219755 37 H 3.803977 4.595246 7.095772 3.871166 5.975670 38 H 5.272428 4.631089 6.425662 0.978411 2.456766 39 H 6.527213 4.507307 4.507487 2.344145 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952770 3.522304 6.184251 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235955 6.770067 44 H 8.088949 6.459039 7.225401 4.645414 3.142838 45 H 4.451578 8.718375 12.727236 7.085499 7.982653 46 H 4.934781 7.491080 10.226265 4.038603 6.095061 47 H 6.796706 10.879879 14.592097 8.551527 9.658453 48 H 7.142981 9.944813 12.488464 6.279213 8.185946 6 7 8 9 10 6 N 0.000000 7 N 5.101879 0.000000 8 N 6.975900 2.262398 0.000000 9 N 7.636601 10.692212 12.670171 0.000000 10 C 3.250219 3.008283 4.536310 10.424662 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595247 2.448781 3.626198 10.462131 1.555470 13 C 4.699196 3.474892 4.472068 11.876741 1.542523 14 C 3.052669 5.432982 7.086316 10.152016 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544998 4.371502 4.769024 12.974209 2.584728 17 C 5.536630 3.756598 4.790359 12.281387 2.561159 18 C 1.385154 6.022124 7.786965 6.883015 4.476416 19 C 6.880078 5.300933 5.333119 14.277376 3.879280 20 C 6.874155 4.791661 5.348512 13.640544 3.859031 21 C 6.071746 2.209496 1.328148 12.279013 3.633383 22 C 2.321416 6.534190 8.006601 7.792517 4.860431 23 C 7.429897 5.449926 5.580457 14.556488 4.346108 24 C 2.464546 6.722086 8.616134 5.408919 5.583840 25 C 6.411847 1.326968 1.359084 11.713778 4.165302 26 C 3.758835 7.883725 9.661189 4.843265 6.870202 27 C 2.843988 6.541657 8.618354 4.844026 5.651872 28 C 4.896414 8.738493 10.580476 3.518798 7.971452 29 C 4.232251 7.544357 9.633604 3.518949 6.944342 30 C 5.093013 8.592684 10.574060 2.595936 8.010789 31 C 6.490432 9.720806 11.705170 1.164516 9.329735 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968414 2.749477 4.169363 9.488178 2.168208 34 H 4.087220 3.319520 3.931689 11.155363 2.198928 35 H 2.835087 5.341511 7.232439 9.379336 2.853728 36 H 4.090547 5.570326 7.055241 11.122225 2.787721 37 H 3.281243 6.433162 8.042276 10.192708 3.519002 38 H 3.805831 1.943884 4.081958 9.750443 1.947738 39 H 5.319157 3.592441 5.007118 11.589973 2.726087 40 H 7.606746 6.137194 5.892874 15.111513 4.740107 41 H 7.619243 5.362333 5.928730 14.056467 4.728937 42 H 6.427202 3.239001 2.155334 12.892532 4.038885 43 H 3.364692 7.402528 8.758945 7.761293 5.882736 44 H 7.114070 2.106050 2.154574 11.863632 5.001801 45 H 4.121910 8.284752 9.902341 5.642984 7.158250 46 H 2.464681 5.823940 7.985960 5.660257 4.879790 47 H 5.861763 9.675700 11.437193 3.502294 8.946354 48 H 4.859371 7.690069 9.841758 3.502637 7.271564 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830302 4.512657 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488144 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852930 5.853291 20 C 4.771362 4.823556 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675931 6.176024 5.475387 22 C 3.934193 4.642788 6.244138 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200569 6.560047 24 C 4.962841 5.603377 7.088691 5.365092 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732830 8.383657 6.650039 4.749590 27 C 5.245442 5.865432 7.108905 5.409905 4.138223 28 C 7.392307 7.861865 9.489779 7.729411 5.999481 29 C 6.610727 7.130287 8.379840 6.687446 5.526620 30 C 7.577020 8.042880 9.495498 7.752635 6.331795 31 C 8.953958 9.365204 10.796295 9.062242 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161689 5.108049 3.433496 5.622497 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137993 2.884323 3.975812 6.451919 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021398 45 H 6.385710 6.901379 8.648658 6.959655 4.881139 46 H 4.594427 5.280533 6.270741 4.645627 3.732075 47 H 8.330914 8.756758 10.470227 8.705886 6.895193 48 H 7.071353 7.565049 8.629146 7.012049 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833178 4.349135 6.862216 4.599584 5.043264 22 C 6.704691 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852174 1.474276 9.311258 9.223083 25 C 4.978980 4.408324 7.282291 5.663761 5.153867 26 C 9.169273 9.210808 2.517325 10.538452 10.578889 27 C 8.163118 7.639644 2.491490 9.469031 9.013873 28 C 10.367616 10.208163 3.789811 11.729839 11.589799 29 C 9.485676 8.809732 3.773640 10.775159 10.174503 30 C 10.517381 10.035922 4.287102 11.845265 11.413816 31 C 11.864769 11.255447 5.718507 13.178616 12.624204 32 H 2.750897 3.876255 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659594 5.485802 5.770649 34 H 2.899228 4.129368 4.836609 4.174890 5.123203 35 H 4.565012 3.869972 4.131132 5.585960 5.018162 36 H 3.362846 3.040206 5.372689 4.148722 3.879367 37 H 4.544098 4.663769 4.312590 5.509218 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758635 4.831677 7.139718 4.450823 5.403224 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869243 4.967886 7.983630 6.454357 5.624058 45 H 9.290049 9.599450 2.749768 10.661455 10.941698 46 H 7.407744 6.687143 2.681326 8.668650 8.049176 47 H 11.295234 11.234984 4.663498 12.666216 12.615498 48 H 9.825480 8.892482 4.640288 11.060887 10.224640 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839758 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714977 7.955399 0.000000 26 C 8.875182 3.033594 11.155466 1.407359 9.061685 27 C 8.005751 3.787587 9.819185 1.406742 7.766114 28 C 9.906613 4.420053 12.263451 2.432184 9.877007 29 C 9.132850 4.971544 11.056247 2.432801 8.698219 30 C 10.030203 5.233262 12.225950 2.812984 9.717292 31 C 11.251790 6.640946 13.499041 4.244404 10.786697 32 H 4.990051 4.226806 4.861768 5.705606 6.084205 33 H 3.204178 3.880209 6.150010 4.680582 3.884507 34 H 2.654903 4.680617 5.113580 6.093700 4.152868 35 H 6.456106 4.891782 5.747511 4.941340 6.583142 36 H 6.208144 5.794540 4.340703 6.430784 6.653403 37 H 7.054753 4.629004 5.956886 5.383528 7.647210 38 H 3.701922 5.725667 5.151949 5.657166 3.169139 39 H 4.719679 7.344115 3.376254 7.485187 4.333125 40 H 5.114510 8.551392 2.165327 10.020868 6.413970 41 H 5.820790 9.491719 2.147167 9.899292 5.615324 42 H 1.080709 7.015492 5.214596 8.233771 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317292 8.514283 1.081201 45 H 9.025826 2.735239 11.396485 2.167969 9.439377 46 H 7.414951 4.055582 8.920459 2.150531 7.071618 47 H 10.751749 5.077399 13.250590 3.414141 10.781614 48 H 9.458789 5.912897 11.210290 3.415039 8.798284 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753150 5.001363 6.857102 6.237587 7.073158 34 H 7.117996 6.557226 8.337213 7.862502 8.673852 35 H 6.287009 4.730655 7.231970 5.922390 7.082212 36 H 7.731971 6.402569 8.796782 7.649083 8.767493 37 H 6.554499 5.575752 7.657489 6.834762 7.786503 38 H 6.978260 5.316510 7.832700 6.389646 7.582387 39 H 8.873338 7.093610 9.763107 8.171222 9.456941 40 H 11.189112 10.287417 12.429444 11.621091 12.635040 41 H 11.280723 9.560064 12.219478 10.643705 11.936063 42 H 9.201886 8.559986 10.313878 9.743626 10.567759 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617352 8.175406 10.319325 8.984266 10.033918 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391501 3.253422 0.000000 34 H 10.035046 2.624603 1.777895 0.000000 35 H 8.327131 3.063753 4.293681 4.776393 0.000000 36 H 10.051186 2.499672 4.737256 4.548962 1.775327 37 H 9.100364 2.477619 4.869489 4.902228 1.773601 38 H 8.749111 4.050800 2.623461 3.475721 3.515340 39 H 10.607603 4.338710 4.556628 4.591120 3.577913 40 H 13.995229 4.506993 6.160087 4.655283 6.451553 41 H 13.084067 5.825242 6.625251 6.122084 5.582200 42 H 11.835769 4.954637 3.585173 2.555092 6.888364 43 H 6.648647 5.159466 4.729090 5.471394 5.943888 44 H 11.004840 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864613 5.936745 7.126588 6.755725 46 H 4.603403 5.596524 4.538563 6.066295 3.864368 47 H 2.682276 8.978471 7.732628 9.167368 8.253996 48 H 2.681948 8.070714 6.738292 8.390497 6.131563 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206397 4.744477 2.431735 0.000000 40 H 4.945108 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468388 7.230285 4.530650 5.379825 4.749974 43 H 6.824719 5.582049 6.726632 8.407055 9.393808 44 H 7.344635 8.397323 3.695712 4.728300 7.239854 45 H 8.044824 6.774724 7.494895 9.373497 11.223223 46 H 5.568658 4.953020 4.426579 6.084766 9.539661 47 H 9.784078 8.576076 8.855127 10.816777 13.327647 48 H 7.891423 7.240288 6.482585 8.147996 11.964924 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691854 0.000000 44 H 5.900399 4.174195 9.359145 0.000000 45 H 11.714874 9.230551 2.256950 10.077084 0.000000 46 H 8.548109 8.031519 4.806125 7.457699 4.302994 47 H 13.267251 11.111905 4.707956 11.229750 2.452758 48 H 10.590159 10.157894 6.355353 8.966740 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366790809 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2413. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 2286 1887. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2413. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2730 1508. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.55D-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 0.000000682 -0.000003401 -0.000002418 2 9 0.000000444 -0.000002915 -0.000000854 3 9 -0.000000088 0.000000855 -0.000000223 4 8 -0.000000264 0.000001590 0.000000637 5 7 -0.000000139 -0.000001373 0.000003259 6 7 0.000000189 -0.000000113 -0.000001508 7 7 -0.000000530 0.000000265 0.000004226 8 7 -0.000000438 -0.000001473 0.000005807 9 7 -0.000000428 0.000003538 0.000000021 10 6 0.000000009 -0.000000050 0.000000117 11 6 0.000000271 -0.000000499 -0.000001846 12 6 0.000000025 -0.000001589 0.000001467 13 6 -0.000000033 0.000000173 0.000000005 14 6 0.000000214 0.000001117 -0.000003195 15 6 0.000000349 -0.000001125 -0.000001859 16 6 0.000000211 -0.000001260 -0.000000386 17 6 -0.000000288 0.000001864 0.000000349 18 6 0.000000311 -0.000001061 -0.000001665 19 6 0.000000198 -0.000001064 -0.000000524 20 6 -0.000000294 0.000002116 0.000000303 21 6 -0.000000171 -0.000002350 0.000004303 22 6 0.000000595 -0.000002857 -0.000002159 23 6 -0.000000054 0.000000648 -0.000000169 24 6 0.000000151 -0.000000103 -0.000001315 25 6 -0.000000678 0.000000065 0.000005783 26 6 0.000000294 -0.000000967 -0.000001516 27 6 -0.000000131 0.000001734 -0.000000759 28 6 0.000000130 -0.000000048 -0.000001160 29 6 -0.000000298 0.000002670 -0.000000415 30 6 -0.000000152 0.000001790 -0.000000614 31 6 -0.000000311 0.000002747 -0.000000264 32 1 0.000000459 -0.000001644 -0.000002358 33 1 0.000000029 -0.000001678 0.000001582 34 1 0.000000249 -0.000002934 0.000001015 35 1 0.000000027 0.000002285 -0.000002761 36 1 0.000000162 0.000001549 -0.000003261 37 1 0.000000413 0.000000740 -0.000004565 38 1 -0.000000420 0.000001648 0.000001982 39 1 -0.000000447 0.000002997 0.000000710 40 1 0.000000367 -0.000002213 -0.000000880 41 1 -0.000000487 0.000003428 0.000000592 42 1 0.000000007 -0.000003683 0.000003927 43 1 0.000000740 -0.000003882 -0.000002345 44 1 -0.000000882 0.000001073 0.000006796 45 1 0.000000505 -0.000002373 -0.000001944 46 1 -0.000000228 0.000002404 -0.000000601 47 1 0.000000234 -0.000000722 -0.000001333 48 1 -0.000000505 0.000004083 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006796 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000073 RMS 0.000000010 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 80 DE= -4.50D-11 DEPred=-2.45D-12 R= 1.83D+01 Trust test= 1.83D+01 RLast= 2.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00239 0.00293 0.00328 0.00533 Eigenvalues --- 0.00704 0.00963 0.01421 0.01444 0.01476 Eigenvalues --- 0.01742 0.01766 0.01957 0.02007 0.02027 Eigenvalues --- 0.02081 0.02089 0.02106 0.02124 0.02131 Eigenvalues --- 0.02146 0.02148 0.02162 0.02167 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02267 0.02409 Eigenvalues --- 0.02445 0.02686 0.02920 0.03781 0.04651 Eigenvalues --- 0.04813 0.04942 0.05332 0.05505 0.05620 Eigenvalues --- 0.05625 0.05861 0.05973 0.06605 0.07263 Eigenvalues --- 0.07931 0.08311 0.08412 0.09414 0.12627 Eigenvalues --- 0.14236 0.14961 0.15730 0.15984 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16015 0.16042 Eigenvalues --- 0.16057 0.16085 0.16158 0.16375 0.17315 Eigenvalues --- 0.17794 0.18824 0.19530 0.20286 0.21982 Eigenvalues --- 0.22447 0.22762 0.23051 0.24006 0.24028 Eigenvalues --- 0.24217 0.24430 0.24902 0.24992 0.25056 Eigenvalues --- 0.25118 0.25620 0.25804 0.26171 0.26471 Eigenvalues --- 0.27596 0.28573 0.28702 0.28996 0.30818 Eigenvalues --- 0.31197 0.31812 0.33132 0.34376 0.34441 Eigenvalues --- 0.34553 0.34667 0.34735 0.34873 0.35175 Eigenvalues --- 0.35343 0.35437 0.35474 0.35538 0.35626 Eigenvalues --- 0.35672 0.35701 0.35737 0.35971 0.36170 Eigenvalues --- 0.36269 0.40782 0.41235 0.41399 0.41805 Eigenvalues --- 0.42286 0.42627 0.44079 0.44407 0.45363 Eigenvalues --- 0.45741 0.46258 0.46390 0.46880 0.47126 Eigenvalues --- 0.47206 0.48372 0.49068 0.49771 0.50862 Eigenvalues --- 0.51236 0.53142 0.53725 0.55248 0.59643 Eigenvalues --- 0.62217 0.63816 1.25638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-8.16204800D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.84294 0.15706 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 -0.00000 0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 -0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 -0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 -0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 -0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 -0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 -0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 -0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88910 -0.00000 -0.00000 0.00000 0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 -0.00000 -0.00000 1.90629 A27 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14551 A28 2.11001 0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 -0.00000 -0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 -0.00000 0.00000 0.00000 2.08125 A40 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A41 2.16133 -0.00000 -0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 -0.00000 0.00000 0.00000 2.09011 A45 1.99850 0.00000 -0.00000 0.00000 -0.00000 1.99850 A46 2.07744 0.00000 0.00000 -0.00000 0.00000 2.07744 A47 2.20724 -0.00000 0.00000 -0.00000 0.00000 2.20724 A48 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A49 2.11148 -0.00000 0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 -0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 -0.00000 -0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 0.00000 -0.00000 0.00000 0.00000 1.92913 A55 2.14359 -0.00000 -0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 0.00000 0.00000 -0.00000 0.00000 1.92705 A58 2.10392 0.00000 -0.00000 0.00000 -0.00000 2.10392 A59 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 -0.00000 -0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 -0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 -0.00000 0.00000 -0.00000 0.00000 2.12470 A64 2.08916 0.00000 -0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 0.00000 -0.00000 0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 -0.00000 -0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.11127 0.00000 0.00000 -0.00000 0.00000 2.11127 A70 2.10106 -0.00000 0.00000 -0.00000 0.00000 2.10106 A71 2.07085 0.00000 -0.00000 0.00000 -0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.359699D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778962 2.571631 2 9 0 -3.577952 -1.141535 1.742135 3 9 0 -7.049223 -1.128226 -1.422032 4 8 0 -0.882561 0.275587 -1.278996 5 7 0 -2.123226 2.064601 0.713496 6 7 0 1.551768 -1.020310 0.239905 7 7 0 -1.800102 2.771369 -0.406074 8 7 0 -3.448398 3.818610 0.736225 9 7 0 8.669034 0.995237 -1.657405 10 6 0 -1.573941 -0.217077 -0.145678 11 6 0 -0.893069 -1.575053 0.259509 12 6 0 -1.444155 0.809581 1.015621 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817744 -2.545985 -0.933346 15 6 0 0.480079 -1.401027 0.869802 16 6 0 -3.987632 -0.912017 0.464217 17 6 0 -3.547643 -0.258108 -1.777351 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326999 -1.141929 0.182981 20 6 0 -4.884461 -0.474664 -2.111951 21 6 0 -3.106105 2.705553 1.374908 22 6 0 2.426610 -1.372703 2.361094 23 6 0 -5.751807 -0.913174 -1.120126 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626075 3.808181 -0.345803 26 6 0 5.140293 -0.573735 1.265528 27 6 0 4.034171 -0.154715 -0.844848 28 6 0 6.350455 -0.172441 0.718023 29 6 0 5.239575 0.248552 -1.403878 30 6 0 6.409265 0.243002 -0.624704 31 6 0 7.655321 0.657663 -1.194234 32 1 0 -1.532359 -2.017113 1.027981 33 1 0 -0.385850 1.023952 1.176976 34 1 0 -1.875802 0.421025 1.936866 35 1 0 -0.169072 -2.144316 -1.712795 36 1 0 -1.810878 -2.717463 -1.355357 37 1 0 -0.414378 -3.507621 -0.605146 38 1 0 -1.073540 1.232828 -1.346118 39 1 0 -2.850974 0.076232 -2.536224 40 1 0 -6.007231 -1.485309 0.952568 41 1 0 -5.250235 -0.309636 -3.118748 42 1 0 -3.528019 2.336156 2.298740 43 1 0 3.116161 -1.435535 3.189721 44 1 0 -2.627402 4.577370 -1.105633 45 1 0 5.118945 -0.893861 2.301313 46 1 0 3.130195 -0.150688 -1.441457 47 1 0 7.251162 -0.179612 1.321761 48 1 0 5.281568 0.568395 -2.439292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154159 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148391 4.821467 7 N 6.012494 4.804828 6.617574 2.798714 1.362852 8 N 7.242316 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888419 15.862789 9.586138 11.101242 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741718 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092606 6.409382 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692387 19 C 6.574146 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043642 3.893274 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188230 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190488 5.228353 6.634775 25 C 7.157127 5.455753 6.714956 4.048446 2.101200 26 C 4.722808 8.749706 12.494589 6.593233 7.747533 27 C 5.000042 8.100045 11.141027 4.954584 6.728100 28 C 6.100674 10.028022 13.603115 7.517003 8.763997 29 C 6.319860 9.464593 12.365695 6.123469 7.873508 30 C 6.794617 10.356804 13.551638 7.321194 8.826800 31 C 8.221954 11.749290 14.814348 8.546847 10.061753 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615065 2.077556 34 H 3.494960 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898789 5.474521 3.134637 5.219755 37 H 3.803976 4.595247 7.095772 3.871166 5.975670 38 H 5.272429 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952772 3.522305 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235956 6.770067 44 H 8.088950 6.459040 7.225402 4.645413 3.142838 45 H 4.451578 8.718374 12.727236 7.085499 7.982649 46 H 4.934781 7.491080 10.226266 4.038603 6.095060 47 H 6.796706 10.879877 14.592096 8.551526 9.658448 48 H 7.142981 9.944812 12.488464 6.279212 8.185943 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975898 2.262398 0.000000 9 N 7.636601 10.692206 12.670164 0.000000 10 C 3.250218 3.008282 4.536311 10.424661 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595245 2.448781 3.626198 10.462127 1.555470 13 C 4.699196 3.474892 4.472069 11.876740 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544998 4.371502 4.769025 12.974208 2.584728 17 C 5.536630 3.756598 4.790360 12.281386 2.561159 18 C 1.385154 6.022122 7.786963 6.883015 4.476415 19 C 6.880078 5.300933 5.333120 14.277375 3.879280 20 C 6.874155 4.791661 5.348513 13.640544 3.859031 21 C 6.071744 2.209496 1.328148 12.279007 3.633384 22 C 2.321416 6.534190 8.006601 7.792517 4.860431 23 C 7.429897 5.449926 5.580458 14.556488 4.346108 24 C 2.464546 6.722083 8.616130 5.408919 5.583839 25 C 6.411845 1.326968 1.359084 11.713771 4.165302 26 C 3.758835 7.883721 9.661185 4.843265 6.870201 27 C 2.843988 6.541654 8.618350 4.844026 5.651872 28 C 4.896414 8.738489 10.580470 3.518798 7.971451 29 C 4.232251 7.544353 9.633599 3.518949 6.944341 30 C 5.093013 8.592679 10.574055 2.595936 8.010788 31 C 6.490432 9.720801 11.705163 1.164516 9.329733 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968412 2.749477 4.169363 9.488174 2.168208 34 H 4.087219 3.319520 3.931690 11.155360 2.198928 35 H 2.835088 5.341511 7.232439 9.379338 2.853728 36 H 4.090548 5.570326 7.055242 11.122226 2.787721 37 H 3.281244 6.433162 8.042277 10.192710 3.519002 38 H 3.805830 1.943884 4.081958 9.750440 1.947738 39 H 5.319157 3.592441 5.007118 11.589972 2.726087 40 H 7.606746 6.137194 5.892876 15.111513 4.740107 41 H 7.619243 5.362333 5.928731 14.056467 4.728937 42 H 6.427200 3.239001 2.155334 12.892527 4.038886 43 H 3.364692 7.402528 8.758946 7.761293 5.882737 44 H 7.114068 2.106050 2.154574 11.863625 5.001801 45 H 4.121910 8.284749 9.902336 5.642984 7.158249 46 H 2.464681 5.823939 7.985958 5.660257 4.879790 47 H 5.861763 9.675695 11.437186 3.502294 8.946353 48 H 4.859371 7.690066 9.841754 3.502637 7.271563 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642788 6.244138 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603375 7.088691 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732828 8.383656 6.650040 4.749590 27 C 5.245442 5.865430 7.108905 5.409906 4.138223 28 C 7.392307 7.861862 9.489779 7.729412 5.999481 29 C 6.610727 7.130285 8.379839 6.687447 5.526620 30 C 7.577020 8.042877 9.495497 7.752636 6.331795 31 C 8.953958 9.365201 10.796294 9.062244 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021397 45 H 6.385710 6.901376 8.648657 6.959656 4.881139 46 H 4.594427 5.280532 6.270741 4.645627 3.732075 47 H 8.330914 8.756755 10.470226 8.705887 6.895193 48 H 7.071353 7.565047 8.629145 7.012050 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349135 6.862214 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852174 1.474276 9.311257 9.223083 25 C 4.978980 4.408325 7.282290 5.663762 5.153868 26 C 9.169272 9.210807 2.517325 10.538452 10.578888 27 C 8.163117 7.639644 2.491490 9.469030 9.013874 28 C 10.367615 10.208162 3.789811 11.729839 11.589799 29 C 9.485676 8.809732 3.773640 10.775159 10.174503 30 C 10.517380 10.035921 4.287102 11.845264 11.413816 31 C 11.864768 11.255446 5.718507 13.178615 12.624203 32 H 2.750897 3.876255 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565013 3.869972 4.131133 5.585961 5.018162 36 H 3.362847 3.040207 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831677 7.139717 4.450825 5.403225 43 H 7.626685 8.394309 2.219661 8.967365 9.645774 44 H 5.869244 4.967887 7.983629 6.454357 5.624059 45 H 9.290048 9.599449 2.749768 10.661454 10.941698 46 H 7.407744 6.687143 2.681326 8.668650 8.049176 47 H 11.295233 11.234983 4.663498 12.666215 12.615498 48 H 9.825479 8.892482 4.640288 11.060887 10.224640 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839755 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955396 0.000000 26 C 8.875178 3.033594 11.155465 1.407359 9.061680 27 C 8.005748 3.787587 9.819185 1.406742 7.766111 28 C 9.906608 4.420053 12.263450 2.432184 9.877002 29 C 9.132846 4.971544 11.056247 2.432801 8.698214 30 C 10.030198 5.233262 12.225950 2.812984 9.717286 31 C 11.251784 6.640946 13.499041 4.244404 10.786691 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880209 6.150010 4.680579 3.884507 34 H 2.654903 4.680617 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941340 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653403 37 H 7.054753 4.629003 5.956887 5.383529 7.647210 38 H 3.701922 5.725667 5.151949 5.657165 3.169139 39 H 4.719680 7.344115 3.376254 7.485187 4.333125 40 H 5.114511 8.551392 2.165327 10.020868 6.413971 41 H 5.820791 9.491719 2.147166 9.899292 5.615324 42 H 1.080709 7.015492 5.214597 8.233768 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317293 8.514280 1.081201 45 H 9.025822 2.735239 11.396484 2.167969 9.439372 46 H 7.414949 4.055582 8.920459 2.150531 7.071615 47 H 10.751744 5.077399 13.250589 3.414141 10.781608 48 H 9.458786 5.912897 11.210290 3.415039 8.798279 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753147 5.001361 6.857098 6.237584 7.073154 34 H 7.117994 6.557224 8.337211 7.862500 8.673849 35 H 6.287010 4.730655 7.231971 5.922391 7.082214 36 H 7.731972 6.402569 8.796783 7.649084 8.767494 37 H 6.554501 5.575753 7.657491 6.834764 7.786505 38 H 6.978258 5.316508 7.832698 6.389644 7.582385 39 H 8.873338 7.093610 9.763107 8.171222 9.456941 40 H 11.189111 10.287417 12.429443 11.621091 12.635039 41 H 11.280723 9.560064 12.219478 10.643705 11.936063 42 H 9.201882 8.559983 10.313873 9.743622 10.567754 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617348 8.175402 10.319319 8.984261 10.033912 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391497 3.253423 0.000000 34 H 10.035043 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293680 4.776393 0.000000 36 H 10.051187 2.499672 4.737256 4.548962 1.775327 37 H 9.100366 2.477619 4.869489 4.902229 1.773601 38 H 8.749109 4.050800 2.623462 3.475720 3.515340 39 H 10.607603 4.338709 4.556628 4.591119 3.577913 40 H 13.995229 4.506993 6.160087 4.655283 6.451554 41 H 13.084067 5.825242 6.625251 6.122083 5.582201 42 H 11.835764 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729090 5.471394 5.943887 44 H 11.004833 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936741 7.126586 6.755726 46 H 4.603403 5.596524 4.538561 6.066294 3.864368 47 H 2.682276 8.978472 7.732624 9.167365 8.253997 48 H 2.681948 8.070714 6.738289 8.390495 6.131564 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744477 2.431735 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379826 4.749975 43 H 6.824719 5.582049 6.726633 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239855 45 H 8.044825 6.774726 7.494893 9.373497 11.223222 46 H 5.568658 4.953021 4.426578 6.084767 9.539661 47 H 9.784079 8.576078 8.855124 10.816776 13.327646 48 H 7.891423 7.240290 6.482584 8.147997 11.964923 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691854 0.000000 44 H 5.900400 4.174195 9.359146 0.000000 45 H 11.714874 9.230547 2.256950 10.077080 0.000000 46 H 8.548110 8.031518 4.806125 7.457696 4.302994 47 H 13.267251 11.111900 4.707956 11.229744 2.452758 48 H 10.590159 10.157891 6.355353 8.966735 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367172083 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1316 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2298. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2153 1063. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 Conv=0.76D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003362 -0.000002408 2 9 0.000000455 -0.000002929 -0.000000794 3 9 -0.000000069 0.000000838 -0.000000234 4 8 -0.000000267 0.000001599 0.000000658 5 7 -0.000000258 -0.000001234 0.000003317 6 7 0.000000192 -0.000000165 -0.000001548 7 7 -0.000000419 0.000000308 0.000004200 8 7 -0.000000530 -0.000001630 0.000005958 9 7 -0.000000446 0.000003460 0.000000015 10 6 -0.000000019 -0.000000062 0.000000084 11 6 0.000000271 -0.000000521 -0.000001874 12 6 0.000000048 -0.000001622 0.000001469 13 6 -0.000000016 0.000000189 0.000000014 14 6 0.000000212 0.000001137 -0.000003190 15 6 0.000000323 -0.000001111 -0.000001842 16 6 0.000000198 -0.000001231 -0.000000497 17 6 -0.000000258 0.000001875 0.000000398 18 6 0.000000324 -0.000001064 -0.000001660 19 6 0.000000185 -0.000001085 -0.000000546 20 6 -0.000000293 0.000002119 0.000000302 21 6 -0.000000199 -0.000002380 0.000004323 22 6 0.000000579 -0.000002840 -0.000002127 23 6 -0.000000070 0.000000635 -0.000000119 24 6 0.000000158 -0.000000085 -0.000001311 25 6 -0.000000604 0.000000041 0.000005691 26 6 0.000000284 -0.000000979 -0.000001512 27 6 -0.000000141 0.000001762 -0.000000744 28 6 0.000000141 -0.000000072 -0.000001182 29 6 -0.000000289 0.000002685 -0.000000415 30 6 -0.000000162 0.000001782 -0.000000612 31 6 -0.000000278 0.000002805 -0.000000269 32 1 0.000000468 -0.000001647 -0.000002354 33 1 0.000000030 -0.000001669 0.000001584 34 1 0.000000254 -0.000002931 0.000001009 35 1 0.000000018 0.000002281 -0.000002753 36 1 0.000000173 0.000001548 -0.000003257 37 1 0.000000416 0.000000741 -0.000004567 38 1 -0.000000421 0.000001645 0.000001981 39 1 -0.000000450 0.000003006 0.000000709 40 1 0.000000374 -0.000002220 -0.000000888 41 1 -0.000000488 0.000003431 0.000000581 42 1 0.000000034 -0.000003662 0.000003855 43 1 0.000000737 -0.000003876 -0.000002345 44 1 -0.000000888 0.000001107 0.000006771 45 1 0.000000506 -0.000002387 -0.000001948 46 1 -0.000000237 0.000002425 -0.000000601 47 1 0.000000244 -0.000000747 -0.000001336 48 1 -0.000000507 0.000004091 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000053 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 81 Trust test= 0.00D+00 RLast= 5.78D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00052 0.00202 0.00256 0.00305 0.00532 Eigenvalues --- 0.00708 0.00965 0.01422 0.01453 0.01482 Eigenvalues --- 0.01739 0.01767 0.01973 0.02008 0.02033 Eigenvalues --- 0.02081 0.02091 0.02106 0.02124 0.02132 Eigenvalues --- 0.02145 0.02155 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02268 0.02406 Eigenvalues --- 0.02445 0.02664 0.02921 0.03785 0.04525 Eigenvalues --- 0.04848 0.04955 0.05321 0.05503 0.05595 Eigenvalues --- 0.05625 0.05861 0.05954 0.06627 0.07242 Eigenvalues --- 0.07937 0.08320 0.08413 0.09414 0.12613 Eigenvalues --- 0.14268 0.14893 0.15686 0.15984 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16015 0.16042 Eigenvalues --- 0.16059 0.16086 0.16156 0.16360 0.17492 Eigenvalues --- 0.17844 0.18842 0.19440 0.20267 0.21982 Eigenvalues --- 0.22450 0.22772 0.23018 0.23994 0.24011 Eigenvalues --- 0.24189 0.24424 0.24897 0.24991 0.25067 Eigenvalues --- 0.25122 0.25618 0.25805 0.26164 0.26476 Eigenvalues --- 0.27600 0.28617 0.28777 0.29015 0.30806 Eigenvalues --- 0.31150 0.31785 0.33164 0.34363 0.34441 Eigenvalues --- 0.34554 0.34671 0.34734 0.34867 0.35177 Eigenvalues --- 0.35348 0.35437 0.35471 0.35538 0.35625 Eigenvalues --- 0.35672 0.35699 0.35737 0.35969 0.36166 Eigenvalues --- 0.36262 0.40770 0.41226 0.41398 0.41769 Eigenvalues --- 0.42286 0.42620 0.44082 0.44402 0.45360 Eigenvalues --- 0.45735 0.46230 0.46379 0.46876 0.47127 Eigenvalues --- 0.47197 0.48376 0.49079 0.49736 0.50816 Eigenvalues --- 0.51245 0.53142 0.53723 0.55265 0.59627 Eigenvalues --- 0.62271 0.63778 1.25578 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-7.68447073D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.10307 0.89693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 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D114 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 0.00000 -0.00000 3.13982 D120 -0.00142 0.00000 -0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 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 0.000007 0.000004 NO Predicted change in Energy=-4.704768D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778952 2.571634 2 9 0 -3.577954 -1.141538 1.742133 3 9 0 -7.049220 -1.128232 -1.422040 4 8 0 -0.882560 0.275593 -1.278991 5 7 0 -2.123232 2.064602 0.713501 6 7 0 1.551770 -1.020307 0.239905 7 7 0 -1.800107 2.771372 -0.406067 8 7 0 -3.448410 3.818607 0.736229 9 7 0 8.669039 0.995220 -1.657412 10 6 0 -1.573942 -0.217074 -0.145676 11 6 0 -0.893068 -1.575050 0.259511 12 6 0 -1.444159 0.809582 1.015624 13 6 0 -3.058588 -0.466743 -0.481634 14 6 0 -0.817742 -2.545980 -0.933345 15 6 0 0.480080 -1.401022 0.869804 16 6 0 -3.987632 -0.912020 0.464215 17 6 0 -3.547641 -0.258106 -1.777351 18 6 0 2.666313 -0.991901 1.061876 19 6 0 -5.326998 -1.141934 0.182976 20 6 0 -4.884458 -0.474664 -2.111954 21 6 0 -3.106115 2.705550 1.374911 22 6 0 2.426611 -1.372694 2.361096 23 6 0 -5.751804 -0.913177 -1.120131 24 6 0 3.961480 -0.571614 0.496730 25 6 0 -2.626084 3.808182 -0.345797 26 6 0 5.140295 -0.573734 1.265527 27 6 0 4.034174 -0.154720 -0.844851 28 6 0 6.350458 -0.172444 0.718021 29 6 0 5.239578 0.248543 -1.403882 30 6 0 6.409268 0.242994 -0.624708 31 6 0 7.655326 0.657650 -1.194239 32 1 0 -1.532357 -2.017111 1.027982 33 1 0 -0.385854 1.023955 1.176981 34 1 0 -1.875806 0.421025 1.936869 35 1 0 -0.169071 -2.144310 -1.712795 36 1 0 -1.810875 -2.717460 -1.355356 37 1 0 -0.414374 -3.507616 -0.605146 38 1 0 -1.073541 1.232834 -1.346113 39 1 0 -2.850971 0.076237 -2.536223 40 1 0 -6.007231 -1.485316 0.952561 41 1 0 -5.250231 -0.309635 -3.118752 42 1 0 -3.528030 2.336150 2.298742 43 1 0 3.116162 -1.435523 3.189723 44 1 0 -2.627411 4.577372 -1.105625 45 1 0 5.118946 -0.893855 2.301314 46 1 0 3.130198 -0.150693 -1.441460 47 1 0 7.251164 -0.179615 1.321759 48 1 0 5.281572 0.568382 -2.439297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799381 4.697005 0.000000 4 O 4.664944 4.289592 6.326047 0.000000 5 N 5.154154 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346536 8.760749 3.148391 4.821472 7 N 6.012489 4.804828 6.617575 2.798715 1.362852 8 N 7.242311 5.062773 6.488079 4.816394 2.198443 9 N 9.384058 12.888424 15.862790 9.586142 11.101257 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741713 2.981236 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921366 4.092604 6.409380 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047154 4.337305 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282994 10.028958 4.436294 5.692391 19 C 6.574147 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043638 3.893273 6.169999 4.229904 1.346974 22 C 1.723820 6.040807 10.206039 5.188227 5.935540 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662826 11.190488 5.228353 6.634782 25 C 7.157122 5.455753 6.714955 4.048446 2.101200 26 C 4.722808 8.749710 12.494589 6.593233 7.747539 27 C 5.000042 8.100048 11.141027 4.954586 6.728112 28 C 6.100674 10.028026 13.603115 7.517004 8.764006 29 C 6.319860 9.464598 12.365694 6.123472 7.873522 30 C 6.794617 10.356808 13.551638 7.321196 8.826812 31 C 8.221954 11.749295 14.814349 8.546850 10.061767 32 H 2.777720 2.336901 6.101515 3.316753 4.136231 33 H 3.335409 3.898494 7.469087 2.615065 2.077556 34 H 3.494957 2.318800 6.359770 3.368894 2.063781 35 H 4.400183 4.956063 6.960848 2.559918 5.236467 36 H 4.789079 3.898786 5.474518 3.134639 5.219755 37 H 3.803980 4.595245 7.095770 3.871167 5.975670 38 H 5.272425 4.631090 6.425662 0.978411 2.456766 39 H 6.527212 4.507307 4.507487 2.344145 3.878647 40 H 6.968910 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952768 3.522303 6.184249 4.903527 2.135459 43 H 2.455541 6.855153 11.166815 6.235953 6.770066 44 H 8.088945 6.459040 7.225401 4.645413 3.142838 45 H 4.451577 8.718377 12.727236 7.085497 7.982653 46 H 4.934781 7.491084 10.226265 4.038607 6.095072 47 H 6.796705 10.879881 14.592097 8.551526 9.658457 48 H 7.142981 9.944817 12.488464 6.279217 8.185959 6 7 8 9 10 6 N 0.000000 7 N 5.101882 0.000000 8 N 6.975903 2.262398 0.000000 9 N 7.636601 10.692221 12.670185 0.000000 10 C 3.250220 3.008283 4.536310 10.424665 0.000000 11 C 2.507061 4.489666 5.987367 10.085373 1.572217 12 C 3.595250 2.448781 3.626198 10.462139 1.555470 13 C 4.699197 3.474892 4.472067 11.876743 1.542523 14 C 3.052668 5.432983 7.086315 10.152013 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544999 4.371502 4.769023 12.974212 2.584728 17 C 5.536629 3.756599 4.790357 12.281387 2.561159 18 C 1.385154 6.022125 7.786968 6.883015 4.476416 19 C 6.880079 5.300933 5.333118 14.277377 3.879280 20 C 6.874154 4.791661 5.348510 13.640544 3.859031 21 C 6.071750 2.209496 1.328148 12.279025 3.633383 22 C 2.321416 6.534189 8.006601 7.792517 4.860430 23 C 7.429897 5.449927 5.580455 14.556489 4.346108 24 C 2.464546 6.722090 8.616140 5.408919 5.583841 25 C 6.411850 1.326968 1.359084 11.713790 4.165301 26 C 3.758835 7.883727 9.661194 4.843265 6.870202 27 C 2.843988 6.541665 8.618364 4.844026 5.651875 28 C 4.896414 8.738497 10.580483 3.518798 7.971454 29 C 4.232251 7.544367 9.633617 3.518949 6.944346 30 C 5.093013 8.592692 10.574071 2.595936 8.010791 31 C 6.490432 9.720815 11.705182 1.164516 9.329738 32 H 3.335644 5.005773 6.149145 10.970595 2.149264 33 H 2.968418 2.749477 4.169363 9.488187 2.168208 34 H 4.087224 3.319520 3.931689 11.155371 2.198928 35 H 2.835086 5.341512 7.232438 9.379334 2.853728 36 H 4.090546 5.570327 7.055240 11.122222 2.787722 37 H 3.281240 6.433162 8.042276 10.192702 3.519002 38 H 3.805832 1.943884 4.081957 9.750448 1.947738 39 H 5.319157 3.592441 5.007116 11.589973 2.726087 40 H 7.606747 6.137194 5.892874 15.111516 4.740107 41 H 7.619242 5.362333 5.928728 14.056466 4.728937 42 H 6.427206 3.239001 2.155334 12.892545 4.038885 43 H 3.364692 7.402525 8.758945 7.761293 5.882736 44 H 7.114072 2.106050 2.154574 11.863645 5.001801 45 H 4.121910 8.284751 9.902342 5.642984 7.158250 46 H 2.464681 5.823952 7.985972 5.660257 4.879794 47 H 5.861763 9.675703 11.437199 3.502294 8.946355 48 H 4.859371 7.690082 9.841774 3.502637 7.271568 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830301 4.512658 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488146 5.952538 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852928 5.853291 20 C 4.771362 4.823556 2.447817 4.713560 6.207036 21 C 4.946234 2.546739 3.675930 6.176024 5.475388 22 C 3.934193 4.642788 6.244138 4.770301 2.452292 23 C 5.093997 5.107364 2.803640 5.200568 6.560047 24 C 4.962841 5.603382 7.088692 5.365091 3.598228 25 C 5.687612 3.498859 4.298895 6.632548 6.185608 26 C 6.198078 6.732833 8.383657 6.650038 4.749590 27 C 5.245442 5.865439 7.108907 5.409902 4.138223 28 C 7.392307 7.861869 9.489780 7.729409 5.999481 29 C 6.610727 7.130296 8.379842 6.687443 5.526620 30 C 7.577020 8.042887 9.495499 7.752632 6.331795 31 C 8.953958 9.365212 10.796296 9.062240 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593206 34 H 2.786327 1.089031 2.834830 4.261543 3.163651 35 H 2.176745 4.218483 3.560800 1.090713 2.764722 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809888 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987907 40 H 5.161689 5.108049 3.433496 5.622495 6.488387 41 H 5.656749 5.729913 3.432546 5.424408 7.066553 42 H 5.137993 2.884323 3.975811 6.451918 5.663326 43 H 4.967850 5.528447 7.248788 5.805894 3.511715 44 H 6.536347 4.482859 5.100821 7.351648 7.021397 45 H 6.385710 6.901379 8.648658 6.959655 4.881138 46 H 4.594427 5.280542 6.270744 4.645622 3.732075 47 H 8.330914 8.756762 10.470228 8.705885 6.895192 48 H 7.071353 7.565059 8.629148 7.012045 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833178 4.349133 6.862220 4.599583 5.043262 22 C 6.704692 7.352601 1.374930 8.057041 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852174 1.474276 9.311259 9.223083 25 C 4.978979 4.408324 7.282293 5.663761 5.153866 26 C 9.169274 9.210807 2.517325 10.538453 10.578888 27 C 8.163120 7.639644 2.491490 9.469032 9.013873 28 C 10.367617 10.208162 3.789811 11.729841 11.589798 29 C 9.485679 8.809733 3.773640 10.775161 10.174503 30 C 10.517383 10.035922 4.287102 11.845266 11.413816 31 C 11.864771 11.255447 5.718507 13.178617 12.624203 32 H 2.750897 3.876256 4.322156 3.984880 4.845093 33 H 4.150763 4.513165 3.659597 5.485802 5.770649 34 H 2.899229 4.129368 4.836612 4.174890 5.123203 35 H 4.565010 3.869970 4.131132 5.585957 5.018159 36 H 3.362844 3.040206 5.372689 4.148719 3.879367 37 H 4.544097 4.663769 4.312589 5.509216 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758634 4.831675 7.139723 4.450822 5.403222 43 H 7.626686 8.394308 2.219661 8.967367 9.645774 44 H 5.869243 4.967885 7.983632 6.454357 5.624057 45 H 9.290050 9.599449 2.749768 10.661456 10.941697 46 H 7.407747 6.687144 2.681326 8.668651 8.049176 47 H 11.295235 11.234983 4.663497 12.666217 12.615497 48 H 9.825483 8.892483 4.640288 11.060889 10.224640 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130311 8.900369 0.000000 24 C 7.839765 2.544290 9.852857 0.000000 25 C 2.099300 7.726478 5.714977 7.955404 0.000000 26 C 8.875187 3.033594 11.155466 1.407359 9.061688 27 C 8.005761 3.787587 9.819186 1.406742 7.766124 28 C 9.906620 4.420053 12.263451 2.432184 9.877013 29 C 9.132862 4.971544 11.056247 2.432801 8.698230 30 C 10.030213 5.233262 12.225950 2.812984 9.717301 31 C 11.251801 6.640946 13.499042 4.244404 10.786708 32 H 4.990050 4.226806 4.861769 5.705606 6.084204 33 H 3.204178 3.880208 6.150010 4.680587 3.884508 34 H 2.654903 4.680618 5.113581 6.093705 4.152868 35 H 6.456106 4.891783 5.747508 4.941339 6.583142 36 H 6.208143 5.794540 4.340701 6.430783 6.653403 37 H 7.054752 4.629004 5.956885 5.383525 7.647210 38 H 3.701922 5.725665 5.151949 5.657167 3.169139 39 H 4.719678 7.344114 3.376254 7.485186 4.333123 40 H 5.114510 8.551394 2.165327 10.020870 6.413970 41 H 5.820789 9.491719 2.147167 9.899291 5.615323 42 H 1.080709 7.015494 5.214594 8.233778 3.158159 43 H 7.691473 1.079838 9.873627 2.951798 8.542232 44 H 3.144191 8.541931 6.317292 8.514287 1.081201 45 H 9.025828 2.735238 11.396485 2.167969 9.439376 46 H 7.414963 4.055582 8.920459 2.150531 7.071630 47 H 10.751755 5.077399 13.250590 3.414141 10.781618 48 H 9.458804 5.912897 11.210290 3.415039 8.798299 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753154 5.001373 6.857107 6.237597 7.073166 34 H 7.118000 6.557234 8.337219 7.862510 8.673859 35 H 6.287009 4.730652 7.231969 5.922386 7.082210 36 H 7.731970 6.402566 8.796781 7.649080 8.767491 37 H 6.554497 5.575746 7.657486 6.834756 7.786498 38 H 6.978260 5.316514 7.832701 6.389651 7.582390 39 H 8.873337 7.093610 9.763106 8.171222 9.456941 40 H 11.189114 10.287419 12.429445 11.621093 12.635042 41 H 11.280722 9.560063 12.219477 10.643704 11.936062 42 H 9.201892 8.559996 10.313885 9.743638 10.567769 43 H 2.922726 4.331396 4.262083 5.333497 5.311483 44 H 9.617355 8.175415 10.319330 8.984278 10.033927 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391510 3.253421 0.000000 34 H 10.035054 2.624603 1.777895 0.000000 35 H 8.327128 3.063754 4.293682 4.776393 0.000000 36 H 10.051184 2.499672 4.737257 4.548961 1.775327 37 H 9.100359 2.477620 4.869489 4.902228 1.773601 38 H 8.749115 4.050800 2.623461 3.475721 3.515341 39 H 10.607603 4.338711 4.556628 4.591120 3.577912 40 H 13.995231 4.506993 6.160088 4.655284 6.451551 41 H 13.084066 5.825243 6.625251 6.122084 5.582198 42 H 11.835781 4.954636 3.585173 2.555092 6.888363 43 H 6.648647 5.159467 4.729089 5.471395 5.943889 44 H 11.004851 7.017024 4.781385 5.205468 7.182834 45 H 4.589039 6.864613 5.936745 7.126590 6.755725 46 H 4.603403 5.596524 4.538574 6.066304 3.864364 47 H 2.682276 8.978471 7.732632 9.167373 8.253995 48 H 2.681948 8.070714 6.738304 8.390507 6.131559 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206398 4.744477 2.431735 0.000000 40 H 4.945104 6.147861 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468386 7.230284 4.530650 5.379824 4.749973 43 H 6.824720 5.582050 6.726630 8.407054 9.393810 44 H 7.344635 8.397323 3.695712 4.728298 7.239855 45 H 8.044824 6.774724 7.494893 9.373496 11.223224 46 H 5.568654 4.953013 4.426585 6.084767 9.539662 47 H 9.784077 8.576074 8.855127 10.816775 13.327648 48 H 7.891419 7.240281 6.482593 8.147997 11.964926 41 42 43 44 45 41 H 0.000000 42 H 6.270199 0.000000 43 H 10.538549 7.691856 0.000000 44 H 5.900398 4.174195 9.359143 0.000000 45 H 11.714873 9.230554 2.256949 10.077083 0.000000 46 H 8.548108 8.031531 4.806125 7.457711 4.302994 47 H 13.267250 11.111912 4.707956 11.229754 2.452758 48 H 10.590158 10.157908 6.355353 8.966755 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365791490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1674. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3196. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000717 -0.000003407 -0.000002449 2 9 0.000000461 -0.000002929 -0.000000759 3 9 -0.000000095 0.000000858 -0.000000224 4 8 -0.000000284 0.000001586 0.000000635 5 7 -0.000000424 -0.000001164 0.000003409 6 7 0.000000158 -0.000000109 -0.000001560 7 7 -0.000000416 0.000000211 0.000004103 8 7 -0.000000520 -0.000001646 0.000006113 9 7 -0.000000483 0.000003526 0.000000048 10 6 -0.000000019 -0.000000090 0.000000114 11 6 0.000000224 -0.000000462 -0.000001875 12 6 0.000000060 -0.000001636 0.000001466 13 6 -0.000000052 0.000000174 -0.000000014 14 6 0.000000219 0.000001120 -0.000003208 15 6 0.000000315 -0.000001139 -0.000001822 16 6 0.000000178 -0.000001215 -0.000000597 17 6 -0.000000212 0.000001850 0.000000459 18 6 0.000000343 -0.000001069 -0.000001620 19 6 0.000000209 -0.000001061 -0.000000510 20 6 -0.000000305 0.000002116 0.000000291 21 6 -0.000000118 -0.000002418 0.000004332 22 6 0.000000559 -0.000002878 -0.000002100 23 6 -0.000000055 0.000000632 -0.000000102 24 6 0.000000177 -0.000000097 -0.000001322 25 6 -0.000000557 0.000000070 0.000005615 26 6 0.000000298 -0.000000971 -0.000001502 27 6 -0.000000138 0.000001738 -0.000000794 28 6 0.000000122 -0.000000055 -0.000001139 29 6 -0.000000289 0.000002673 -0.000000413 30 6 -0.000000179 0.000001794 -0.000000621 31 6 -0.000000229 0.000002769 -0.000000306 32 1 0.000000487 -0.000001646 -0.000002360 33 1 0.000000026 -0.000001667 0.000001590 34 1 0.000000261 -0.000002919 0.000000992 35 1 0.000000016 0.000002278 -0.000002745 36 1 0.000000184 0.000001553 -0.000003249 37 1 0.000000409 0.000000743 -0.000004565 38 1 -0.000000409 0.000001642 0.000001980 39 1 -0.000000445 0.000002993 0.000000709 40 1 0.000000373 -0.000002207 -0.000000890 41 1 -0.000000500 0.000003430 0.000000569 42 1 0.000000059 -0.000003620 0.000003799 43 1 0.000000738 -0.000003881 -0.000002356 44 1 -0.000000888 0.000001127 0.000006747 45 1 0.000000517 -0.000002376 -0.000001949 46 1 -0.000000232 0.000002409 -0.000000600 47 1 0.000000246 -0.000000726 -0.000001329 48 1 -0.000000507 0.000004094 0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006747 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000027 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 82 DE= -6.59D-11 DEPred=-4.70D-12 R= 1.40D+01 Trust test= 1.40D+01 RLast= 1.36D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00037 0.00239 0.00292 0.00334 0.00542 Eigenvalues --- 0.00708 0.00964 0.01419 0.01455 0.01477 Eigenvalues --- 0.01743 0.01766 0.01961 0.02009 0.02032 Eigenvalues --- 0.02081 0.02090 0.02106 0.02124 0.02132 Eigenvalues --- 0.02146 0.02151 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02268 0.02413 Eigenvalues --- 0.02445 0.02695 0.02924 0.03785 0.04607 Eigenvalues --- 0.04809 0.04935 0.05339 0.05505 0.05611 Eigenvalues --- 0.05623 0.05860 0.05987 0.06613 0.07263 Eigenvalues --- 0.07934 0.08313 0.08410 0.09413 0.12671 Eigenvalues --- 0.14199 0.14948 0.15694 0.15987 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16016 0.16042 Eigenvalues --- 0.16055 0.16092 0.16155 0.16362 0.17363 Eigenvalues --- 0.17789 0.18823 0.19597 0.20298 0.21976 Eigenvalues --- 0.22449 0.22756 0.23066 0.24004 0.24032 Eigenvalues --- 0.24216 0.24438 0.24901 0.24991 0.25041 Eigenvalues --- 0.25116 0.25613 0.25798 0.26178 0.26478 Eigenvalues --- 0.27647 0.28600 0.28706 0.28998 0.30818 Eigenvalues --- 0.31159 0.31776 0.33160 0.34394 0.34445 Eigenvalues --- 0.34553 0.34668 0.34737 0.34874 0.35177 Eigenvalues --- 0.35347 0.35436 0.35472 0.35538 0.35626 Eigenvalues --- 0.35671 0.35703 0.35721 0.35971 0.36170 Eigenvalues --- 0.36253 0.40785 0.41222 0.41378 0.41770 Eigenvalues --- 0.42283 0.42628 0.44102 0.44305 0.45339 Eigenvalues --- 0.45748 0.46256 0.46391 0.46860 0.47123 Eigenvalues --- 0.47206 0.48401 0.49070 0.49682 0.50954 Eigenvalues --- 0.51241 0.53144 0.53730 0.55279 0.59747 Eigenvalues --- 0.62189 0.63866 1.25624 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.95245448D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.67992484D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003053 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 -0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 -0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 -0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 -0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 -0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 -0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 0.00000 0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A45 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 0.00000 0.00000 0.00000 0.00000 2.20724 A48 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A50 2.12536 0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A55 2.14359 0.00000 0.00000 0.00000 0.00000 2.14359 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A59 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 -0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 -0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08916 0.00000 0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A66 2.00289 -0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.11127 0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 -0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A74 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A75 2.09266 0.00000 0.00000 -0.00000 -0.00000 2.09266 A76 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A77 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A78 2.09223 0.00000 0.00000 -0.00000 -0.00000 2.09223 A79 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.08924 0.00000 0.00000 0.00000 0.00000 2.08924 A82 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A83 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00675 D2 3.11220 0.00000 0.00000 -0.00000 -0.00000 3.11219 D3 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00333 D4 3.13703 -0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.79976 0.00000 0.00000 0.00000 0.00000 -2.79976 D6 -0.72222 0.00000 0.00000 0.00000 0.00000 -0.72222 D7 1.40197 0.00000 0.00000 0.00000 0.00000 1.40197 D8 3.12296 0.00000 0.00000 0.00000 0.00000 3.12296 D9 -0.00229 0.00000 0.00000 -0.00000 -0.00000 -0.00229 D10 -0.98722 0.00000 0.00000 0.00000 0.00000 -0.98722 D11 1.10410 0.00000 0.00000 0.00000 0.00000 1.10410 D12 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12368 D13 2.13413 0.00000 0.00000 0.00001 0.00001 2.13414 D14 -2.05773 0.00000 0.00000 0.00001 0.00001 -2.05773 D15 -0.00233 0.00000 0.00000 0.00001 0.00001 -0.00232 D16 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D17 -3.13806 0.00000 0.00000 -0.00000 -0.00000 -3.13806 D18 -3.12558 -0.00000 0.00000 -0.00000 -0.00000 -3.12558 D19 0.02202 -0.00000 0.00000 -0.00000 -0.00000 0.02202 D20 -0.00817 -0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.11139 -0.00000 0.00000 0.00000 0.00000 -3.11139 D22 0.00564 0.00000 0.00000 -0.00000 -0.00000 0.00564 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D25 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D26 0.00596 0.00000 0.00000 -0.00000 -0.00000 0.00596 D27 3.14126 -0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00791 -0.00000 0.00000 0.00000 0.00000 -0.00791 D29 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D30 -0.92843 0.00000 0.00000 0.00001 0.00001 -0.92842 D31 1.24833 0.00000 0.00000 0.00001 0.00001 1.24833 D32 -2.98791 0.00000 0.00000 0.00001 0.00001 -2.98790 D33 -2.99609 0.00000 0.00000 0.00001 0.00001 -2.99609 D34 -0.81934 0.00000 0.00000 0.00001 0.00001 -0.81933 D35 1.22761 0.00000 0.00000 0.00001 0.00001 1.22762 D36 1.16585 0.00000 0.00000 0.00001 0.00001 1.16586 D37 -2.94058 0.00000 0.00000 0.00001 0.00001 -2.94057 D38 -0.89363 0.00000 0.00000 0.00001 0.00001 -0.89362 D39 1.14701 0.00000 0.00000 -0.00000 -0.00000 1.14701 D40 -0.93945 0.00000 0.00000 -0.00000 -0.00000 -0.93945 D41 -3.03965 0.00000 0.00000 -0.00000 -0.00000 -3.03965 D42 -3.08926 -0.00000 0.00000 0.00000 0.00000 -3.08926 D43 1.10746 -0.00000 0.00000 0.00000 0.00000 1.10746 D44 -0.99273 -0.00000 0.00000 0.00000 0.00000 -0.99273 D45 -0.97860 0.00000 0.00000 0.00000 0.00000 -0.97860 D46 -3.06506 0.00000 0.00000 -0.00000 -0.00000 -3.06506 D47 1.11793 0.00000 0.00000 0.00000 0.00000 1.11793 D48 -3.10301 0.00000 0.00000 0.00000 0.00000 -3.10301 D49 0.04284 0.00000 0.00000 0.00000 0.00000 0.04284 D50 1.12294 0.00000 0.00000 0.00000 0.00000 1.12294 D51 -2.01439 0.00000 0.00000 0.00000 0.00000 -2.01439 D52 -0.99303 0.00000 0.00000 0.00000 0.00000 -0.99302 D53 2.15283 0.00000 0.00000 0.00000 0.00000 2.15283 D54 1.12851 -0.00000 0.00000 0.00000 0.00000 1.12852 D55 -0.97684 -0.00000 0.00000 0.00000 0.00000 -0.97684 D56 -3.06307 -0.00000 0.00000 0.00000 0.00000 -3.06307 D57 -1.08223 -0.00000 0.00000 0.00000 0.00000 -1.08223 D58 3.09560 -0.00000 0.00000 0.00000 0.00000 3.09560 D59 1.00937 -0.00000 0.00000 0.00000 0.00000 1.00937 D60 -3.12120 0.00000 0.00000 0.00000 0.00000 -3.12120 D61 1.05662 0.00000 0.00000 0.00000 0.00000 1.05663 D62 -1.02961 0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96069 0.00000 0.00000 0.00001 0.00001 1.96070 D64 -1.22187 0.00000 0.00000 0.00001 0.00001 -1.22186 D65 -2.13111 0.00000 0.00000 0.00001 0.00001 -2.13110 D66 0.96951 0.00000 0.00000 0.00001 0.00001 0.96953 D67 -0.07615 0.00000 0.00000 0.00001 0.00001 -0.07613 D68 3.02448 0.00000 0.00000 0.00001 0.00001 3.02449 D69 -0.00167 -0.00000 0.00000 -0.00000 -0.00000 -0.00167 D70 3.14095 -0.00000 0.00000 -0.00000 -0.00000 3.14095 D71 3.13585 0.00000 0.00000 -0.00000 -0.00000 3.13585 D72 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D73 -3.14129 0.00000 0.00000 0.00000 0.00000 -3.14129 D74 0.00772 0.00000 0.00000 0.00000 0.00000 0.00772 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D77 -3.13875 -0.00000 0.00000 0.00000 0.00000 -3.13875 D78 0.00298 -0.00000 0.00000 0.00000 0.00000 0.00298 D79 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D80 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D81 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D82 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D83 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D84 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D85 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D86 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D87 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D88 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D89 -3.09576 -0.00000 0.00000 0.00003 0.00003 -3.09573 D90 0.04633 0.00000 0.00000 0.00003 0.00003 0.04637 D91 0.04695 0.00000 0.00000 0.00004 0.00004 0.04698 D92 -3.09414 0.00000 0.00000 0.00004 0.00004 -3.09411 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D102 0.00553 0.00000 0.00000 0.00000 0.00000 0.00554 D103 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D104 -3.13656 -0.00000 0.00000 0.00000 0.00000 -3.13656 D105 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D107 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D110 -3.14096 -0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13729 0.00000 0.00000 -0.00000 -0.00000 3.13729 D112 -0.00266 0.00000 0.00000 -0.00000 -0.00000 -0.00267 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D115 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-3.396123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778975 2.571632 2 9 0 -3.577950 -1.141521 1.742142 3 9 0 -7.049228 -1.128223 -1.422017 4 8 0 -0.882562 0.275573 -1.279005 5 7 0 -2.123216 2.064602 0.713480 6 7 0 1.551766 -1.020312 0.239908 7 7 0 -1.800094 2.771362 -0.406096 8 7 0 -3.448382 3.818617 0.736205 9 7 0 8.669024 0.995267 -1.657394 10 6 0 -1.573940 -0.217082 -0.145683 11 6 0 -0.893071 -1.575058 0.259512 12 6 0 -1.444147 0.809582 1.015610 13 6 0 -3.058589 -0.466748 -0.481632 14 6 0 -0.817748 -2.545995 -0.933340 15 6 0 0.480077 -1.401033 0.869804 16 6 0 -3.987632 -0.912011 0.464224 17 6 0 -3.547646 -0.258120 -1.777350 18 6 0 2.666310 -0.991911 1.061878 19 6 0 -5.327000 -1.141920 0.182993 20 6 0 -4.884466 -0.474673 -2.111946 21 6 0 -3.106090 2.705562 1.374893 22 6 0 2.426609 -1.372714 2.361095 23 6 0 -5.751810 -0.913173 -1.120115 24 6 0 3.961475 -0.571615 0.496735 25 6 0 -2.626063 3.808178 -0.345826 26 6 0 5.140298 -0.573775 1.265520 27 6 0 4.034159 -0.154670 -0.844831 28 6 0 6.350458 -0.172473 0.718017 29 6 0 5.239560 0.248606 -1.403858 30 6 0 6.409258 0.243017 -0.624697 31 6 0 7.655313 0.657687 -1.194224 32 1 0 -1.532362 -2.017114 1.027985 33 1 0 -0.385841 1.023951 1.176961 34 1 0 -1.875793 0.421033 1.936859 35 1 0 -0.169074 -2.144331 -1.712790 36 1 0 -1.810881 -2.717472 -1.355351 37 1 0 -0.414385 -3.507631 -0.605135 38 1 0 -1.073538 1.232814 -1.346132 39 1 0 -2.850977 0.076213 -2.536227 40 1 0 -6.007232 -1.485292 0.952583 41 1 0 -5.250241 -0.309652 -3.118743 42 1 0 -3.528001 2.336172 2.298729 43 1 0 3.116160 -1.435545 3.189722 44 1 0 -2.627391 4.577362 -1.105661 45 1 0 5.118957 -0.893940 2.301293 46 1 0 3.130176 -0.150612 -1.441430 47 1 0 7.251171 -0.179676 1.321745 48 1 0 5.281546 0.568486 -2.439261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799378 4.697004 0.000000 4 O 4.664955 4.289592 6.326047 0.000000 5 N 5.154168 3.667917 6.246605 2.951245 0.000000 6 N 2.575284 5.346530 8.760750 3.148391 4.821458 7 N 6.012506 4.804825 6.617572 2.798714 1.362852 8 N 7.242325 5.062772 6.488085 4.816395 2.198442 9 N 9.384058 12.888408 15.862788 9.586132 11.101214 10 C 3.910525 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741727 2.981235 6.412023 2.421942 1.458592 13 C 5.065704 2.381224 4.152959 2.433504 2.951431 14 C 3.921359 4.092611 6.409386 2.843401 5.066938 15 C 1.766359 4.158835 7.875107 3.047158 4.337303 16 C 5.270367 1.361466 3.602502 3.753753 3.521136 17 C 6.310495 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282987 10.028958 4.436298 5.692382 19 C 6.574144 2.343101 2.354211 4.888738 4.563708 20 C 7.453144 4.123792 2.364176 4.155947 4.696323 21 C 6.043651 3.893273 6.170004 4.229906 1.346974 22 C 1.723820 6.040801 10.206037 5.188236 5.935544 23 C 7.539402 3.601434 1.349327 5.014772 5.039435 24 C 3.997843 7.662817 11.190487 5.228353 6.634763 25 C 7.157138 5.455751 6.714956 4.048447 2.101200 26 C 4.722809 8.749706 12.494591 6.593242 7.747543 27 C 5.000041 8.100031 11.141024 4.954569 6.728058 28 C 6.100675 10.028019 13.603117 7.517009 8.763999 29 C 6.319860 9.464579 12.365691 6.123455 7.873464 30 C 6.794617 10.356795 13.551637 7.321190 8.826778 31 C 8.221954 11.749280 14.814347 8.546842 10.061728 32 H 2.777719 2.336902 6.101511 3.316753 4.136233 33 H 3.335428 3.898494 7.469087 2.615066 2.077556 34 H 3.494967 2.318798 6.359770 3.368894 2.063781 35 H 4.400177 4.956069 6.960858 2.559916 5.236466 36 H 4.789073 3.898797 5.474526 3.134633 5.219755 37 H 3.803968 4.595251 7.095775 3.871165 5.975669 38 H 5.272438 4.631089 6.425662 0.978411 2.456766 39 H 6.527216 4.507306 4.507488 2.344144 3.878650 40 H 6.968906 2.577400 2.617629 5.860279 5.267304 41 H 8.409396 5.207377 2.604860 4.775327 5.486465 42 H 5.952778 3.522305 6.184256 4.903529 2.135459 43 H 2.455541 6.855148 11.166812 6.235962 6.770072 44 H 8.088961 6.459038 7.225402 4.645414 3.142838 45 H 4.451578 8.718379 12.727241 7.085515 7.982681 46 H 4.934780 7.491061 10.226259 4.038574 6.094993 47 H 6.796706 10.879878 14.592100 8.551536 9.658463 48 H 7.142980 9.944794 12.488459 6.279189 8.185881 6 7 8 9 10 6 N 0.000000 7 N 5.101870 0.000000 8 N 6.975888 2.262398 0.000000 9 N 7.636601 10.692179 12.670128 0.000000 10 C 3.250215 3.008282 4.536312 10.424652 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595236 2.448781 3.626198 10.462106 1.555470 13 C 4.699194 3.474891 4.472071 11.876734 1.542523 14 C 3.052673 5.432980 7.086318 10.152026 2.572171 15 C 1.300090 4.923006 6.534170 8.898754 2.579136 16 C 5.544995 4.371500 4.769026 12.974201 2.584728 17 C 5.536630 3.756599 4.790364 12.281384 2.561159 18 C 1.385154 6.022120 7.786956 6.883015 4.476414 19 C 6.880076 5.300931 5.333121 14.277370 3.879280 20 C 6.874155 4.791661 5.348517 13.640543 3.859031 21 C 6.071734 2.209496 1.328148 12.278973 3.633385 22 C 2.321416 6.534197 8.006603 7.792517 4.860433 23 C 7.429897 5.449925 5.580461 14.556485 4.346108 24 C 2.464546 6.722074 8.616116 5.408919 5.583835 25 C 6.411837 1.326968 1.359084 11.713738 4.165302 26 C 3.758835 7.883735 9.661195 4.843265 6.870205 27 C 2.843988 6.541610 8.618299 4.844026 5.651856 28 C 4.896414 8.738495 10.580472 3.518798 7.971453 29 C 4.232251 7.544307 9.633545 3.518949 6.944326 30 C 5.093012 8.592659 10.574026 2.595936 8.010780 31 C 6.490432 9.720777 11.705130 1.164516 9.329725 32 H 3.335644 5.005773 6.149148 10.970596 2.149264 33 H 2.968400 2.749477 4.169362 9.488149 2.168208 34 H 4.087209 3.319520 3.931690 11.155337 2.198928 35 H 2.835090 5.341509 7.232440 9.379345 2.853728 36 H 4.090550 5.570323 7.055244 11.122233 2.787721 37 H 3.281250 6.433161 8.042278 10.192725 3.519002 38 H 3.805827 1.943884 4.081959 9.750426 1.947738 39 H 5.319158 3.592443 5.007124 11.589971 2.726087 40 H 7.606744 6.137191 5.892876 15.111506 4.740107 41 H 7.619244 5.362333 5.928737 14.056468 4.728937 42 H 6.427189 3.239001 2.155334 12.892492 4.038887 43 H 3.364692 7.402536 8.758948 7.761293 5.882739 44 H 7.114061 2.106051 2.154575 11.863591 5.001801 45 H 4.121909 8.284785 9.902373 5.642984 7.158261 46 H 2.464682 5.823866 7.985881 5.660257 4.879763 47 H 5.861763 9.675715 11.437204 3.502294 8.946359 48 H 4.859371 7.689997 9.841675 3.502637 7.271541 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090094 0.000000 15 C 1.512706 2.934403 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830307 4.512656 17 C 3.595817 3.655860 1.400566 3.660474 4.953406 18 C 3.695003 4.488137 5.952537 4.305198 2.232462 19 C 4.455692 4.424721 2.458307 4.852935 5.853290 20 C 4.771361 4.823557 2.447817 4.713563 6.207036 21 C 4.946235 2.546739 3.675934 6.176026 5.475384 22 C 3.934193 4.642790 6.244139 4.770298 2.452292 23 C 5.093997 5.107364 2.803640 5.200573 6.560046 24 C 4.962841 5.603364 7.088688 5.365097 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198077 6.732834 8.383660 6.650033 4.749590 27 C 5.245443 5.865395 7.108894 5.409923 4.138223 28 C 7.392306 7.861862 9.489780 7.729409 5.999481 29 C 6.610728 7.130250 8.379828 6.687463 5.526620 30 C 7.577020 8.042859 9.495492 7.752642 6.331794 31 C 8.953958 9.365181 10.796288 9.062251 7.744840 32 H 1.093004 2.828099 2.648008 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169463 2.593204 34 H 2.786326 1.089030 2.834830 4.261543 3.163645 35 H 2.176745 4.218481 3.560806 1.090713 2.764721 36 H 2.180657 4.265684 2.717705 1.092617 3.454392 37 H 2.170620 4.724992 4.031630 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809885 3.776406 39 H 3.791602 3.890057 2.135245 3.685003 4.987909 40 H 5.161690 5.108048 3.433496 5.622503 6.488384 41 H 5.656748 5.729914 3.432546 5.424410 7.066554 42 H 5.137994 2.884323 3.975816 6.451922 5.663322 43 H 4.967850 5.528451 7.248789 5.805891 3.511715 44 H 6.536348 4.482859 5.100823 7.351647 7.021398 45 H 6.385709 6.901399 8.648666 6.959641 4.881138 46 H 4.594428 5.280479 6.270724 4.645656 3.732075 47 H 8.330913 8.756764 10.470231 8.705879 6.895192 48 H 7.071354 7.564999 8.629130 7.012073 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681206 6.871165 0.000000 19 C 1.387753 2.791084 8.042882 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349140 6.862207 4.599586 5.043269 22 C 6.704689 7.352603 1.374930 8.057037 8.617795 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956458 7.852174 1.474276 9.311254 9.223084 25 C 4.978979 4.408327 7.282286 5.663761 5.153870 26 C 9.169274 9.210812 2.517325 10.538453 10.578893 27 C 8.163106 7.639637 2.491490 9.469022 9.013869 28 C 10.367614 10.208166 3.789811 11.729839 11.589803 29 C 9.485665 8.809726 3.773640 10.775150 10.174499 30 C 10.517374 10.035920 4.287102 11.845260 11.413816 31 C 11.864761 11.255444 5.718507 13.178610 12.624203 32 H 2.750895 3.876252 4.322157 3.984878 4.845088 33 H 4.150763 4.513166 3.659586 5.485802 5.770650 34 H 2.899228 4.129369 4.836600 4.174889 5.123204 35 H 4.565017 3.869976 4.131133 5.585967 5.018167 36 H 3.362853 3.040206 5.372690 4.148730 3.879369 37 H 4.544102 4.663768 4.312594 5.509221 5.608113 38 H 4.045937 2.920624 4.973366 5.105833 4.245604 39 H 3.357272 1.083061 6.672909 3.874106 2.149085 40 H 2.155442 3.874022 8.688250 1.083000 3.416620 41 H 3.846384 2.168138 8.978578 3.405881 1.083820 42 H 3.758638 4.831682 7.139707 4.450827 5.403230 43 H 7.626683 8.394310 2.219661 8.967363 9.645775 44 H 5.869243 4.967889 7.983627 6.454356 5.624060 45 H 9.290054 9.599458 2.749768 10.661459 10.941706 46 H 7.407728 6.687130 2.681326 8.668638 8.049167 47 H 11.295236 11.234990 4.663498 12.666218 12.615504 48 H 9.825464 8.892471 4.640288 11.060875 10.224632 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130316 8.900368 0.000000 24 C 7.839740 2.544290 9.852856 0.000000 25 C 2.099300 7.726484 5.714978 7.955385 0.000000 26 C 8.875186 3.033595 11.155468 1.407359 9.061695 27 C 8.005701 3.787586 9.819180 1.406742 7.766062 28 C 9.906608 4.420054 12.263452 2.432184 9.877007 29 C 9.132797 4.971544 11.056241 2.432801 8.698162 30 C 10.030171 5.233262 12.225948 2.812984 9.717261 31 C 11.251753 6.640946 13.499039 4.244403 10.786661 32 H 4.990053 4.226806 4.861765 5.705606 6.084206 33 H 3.204176 3.880213 6.150010 4.680566 3.884507 34 H 2.654903 4.680616 5.113580 6.093685 4.152868 35 H 6.456107 4.891779 5.747518 4.941343 6.583142 36 H 6.208148 5.794538 4.340708 6.430787 6.653403 37 H 7.054754 4.629000 5.956889 5.383536 7.647210 38 H 3.701923 5.725674 5.151949 5.657161 3.169140 39 H 4.719684 7.344118 3.376254 7.485188 4.333129 40 H 5.114511 8.551389 2.165327 10.020864 6.413969 41 H 5.820796 9.491721 2.147167 9.899294 5.615328 42 H 1.080709 7.015490 5.214601 8.233751 3.158159 43 H 7.691474 1.079839 9.873625 2.951798 8.542240 44 H 3.144191 8.541939 6.317292 8.514270 1.081201 45 H 9.025854 2.735240 11.396490 2.167968 9.439412 46 H 7.414878 4.055581 8.920450 2.150531 7.071538 47 H 10.751757 5.077400 13.250593 3.414141 10.781629 48 H 9.458716 5.912896 11.210281 3.415039 8.798202 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543625 8.420741 33 H 5.753155 5.001319 6.857098 6.237542 7.073133 34 H 7.117996 6.557191 8.337208 7.862466 8.673830 35 H 6.287003 4.730673 7.231967 5.922408 7.082220 36 H 7.731966 6.402584 8.796780 7.649098 8.767500 37 H 6.554492 5.575782 7.657487 6.834791 7.786517 38 H 6.978269 5.316481 7.832704 6.389617 7.582374 39 H 8.873344 7.093604 9.763112 8.171216 9.456941 40 H 11.189111 10.287408 12.429441 11.621082 12.635034 41 H 11.280728 9.560062 12.219484 10.643704 11.936065 42 H 9.201886 8.559936 10.313869 9.743573 10.567726 43 H 2.922728 4.331395 4.262084 5.333496 5.311483 44 H 9.617365 8.175353 10.319327 8.984207 10.033888 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391474 3.253425 0.000000 34 H 10.035022 2.624605 1.777895 0.000000 35 H 8.327139 3.063753 4.293677 4.776392 0.000000 36 H 10.051194 2.499673 4.737255 4.548964 1.775327 37 H 9.100380 2.477619 4.869488 4.902228 1.773601 38 H 8.749096 4.050800 2.623461 3.475720 3.515338 39 H 10.607602 4.338706 4.556629 4.591120 3.577914 40 H 13.995223 4.506992 6.160087 4.655283 6.451561 41 H 13.084069 5.825239 6.625251 6.122084 5.582206 42 H 11.835731 4.954640 3.585171 2.555093 6.888366 43 H 6.648647 5.159466 4.729096 5.471393 5.943885 44 H 11.004803 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864611 5.936770 7.126605 6.755709 46 H 4.603403 5.596526 4.538496 6.066246 3.864402 47 H 2.682276 8.978471 7.732635 9.167371 8.253988 48 H 2.681948 8.070716 6.738234 8.390451 6.131590 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018522 4.843075 0.000000 39 H 3.206391 4.744474 2.431737 0.000000 40 H 4.945117 6.147868 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792307 2.498937 4.304749 42 H 6.468394 7.230288 4.530652 5.379831 4.749977 43 H 6.824717 5.582045 6.726640 8.407059 9.393804 44 H 7.344634 8.397323 3.695712 4.728304 7.239853 45 H 8.044810 6.774701 7.494917 9.373508 11.223226 46 H 5.568683 4.953068 4.426529 6.084754 9.539649 47 H 9.784071 8.576066 8.855138 10.816785 13.327647 48 H 7.891445 7.240330 6.482542 8.147985 11.964912 41 42 43 44 45 41 H 0.000000 42 H 6.270208 0.000000 43 H 10.538551 7.691852 0.000000 44 H 5.900403 4.174195 9.359154 0.000000 45 H 11.714882 9.230575 2.256953 10.077122 0.000000 46 H 8.548104 8.031451 4.806123 7.457618 4.302994 47 H 13.267259 11.111910 4.707957 11.229768 2.452759 48 H 10.590154 10.157824 6.355351 8.966653 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690226 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1370490560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000001 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2446 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 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 0.000000631 -0.000003391 -0.000002367 2 9 0.000000464 -0.000002928 -0.000000806 3 9 -0.000000002 0.000000869 -0.000000204 4 8 -0.000000220 0.000001566 0.000000701 5 7 0.000000064 -0.000001479 0.000003187 6 7 0.000000249 -0.000000106 -0.000001456 7 7 -0.000000551 0.000000377 0.000004200 8 7 -0.000000346 -0.000001502 0.000005678 9 7 -0.000000350 0.000003552 -0.000000019 10 6 0.000000006 -0.000000009 0.000000033 11 6 0.000000353 -0.000000606 -0.000001876 12 6 0.000000055 -0.000001647 0.000001455 13 6 0.000000096 0.000000195 0.000000042 14 6 0.000000202 0.000001150 -0.000003156 15 6 0.000000379 -0.000001108 -0.000001874 16 6 0.000000152 -0.000001285 -0.000000316 17 6 -0.000000377 0.000001889 0.000000214 18 6 0.000000254 -0.000001037 -0.000001775 19 6 0.000000134 -0.000001069 -0.000000583 20 6 -0.000000299 0.000002108 0.000000343 21 6 -0.000000386 -0.000002114 0.000004272 22 6 0.000000639 -0.000002833 -0.000002206 23 6 -0.000000103 0.000000633 -0.000000207 24 6 0.000000126 -0.000000105 -0.000001305 25 6 -0.000000760 0.000000028 0.000005918 26 6 0.000000274 -0.000000947 -0.000001544 27 6 -0.000000104 0.000001715 -0.000000703 28 6 0.000000162 0.000000028 -0.000001333 29 6 -0.000000185 0.000002660 -0.000000358 30 6 -0.000000066 0.000001792 -0.000000634 31 6 -0.000000590 0.000002671 -0.000000127 32 1 0.000000432 -0.000001644 -0.000002336 33 1 0.000000059 -0.000001690 0.000001565 34 1 0.000000221 -0.000002938 0.000001060 35 1 0.000000027 0.000002282 -0.000002766 36 1 0.000000143 0.000001544 -0.000003279 37 1 0.000000416 0.000000734 -0.000004571 38 1 -0.000000472 0.000001669 0.000001992 39 1 -0.000000452 0.000003013 0.000000706 40 1 0.000000376 -0.000002218 -0.000000876 41 1 -0.000000463 0.000003429 0.000000620 42 1 -0.000000007 -0.000003738 0.000004001 43 1 0.000000738 -0.000003896 -0.000002318 44 1 -0.000000873 0.000001035 0.000006836 45 1 0.000000492 -0.000002365 -0.000001919 46 1 -0.000000237 0.000002383 -0.000000611 47 1 0.000000206 -0.000000713 -0.000001329 48 1 -0.000000509 0.000004048 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006836 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000049 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 83 DE= 7.50D-11 DEPred=-3.40D-12 R=-2.21D+01 Trust test=-2.21D+01 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00025 0.00236 0.00278 0.00307 0.00534 Eigenvalues --- 0.00704 0.00966 0.01419 0.01438 0.01476 Eigenvalues --- 0.01749 0.01778 0.01958 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02124 0.02131 Eigenvalues --- 0.02146 0.02149 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02269 0.02405 Eigenvalues --- 0.02445 0.02706 0.02927 0.03784 0.04788 Eigenvalues --- 0.04850 0.05019 0.05349 0.05507 0.05623 Eigenvalues --- 0.05670 0.05877 0.05963 0.06620 0.07297 Eigenvalues --- 0.07968 0.08318 0.08417 0.09420 0.12608 Eigenvalues --- 0.14315 0.14997 0.15819 0.15986 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16042 Eigenvalues --- 0.16068 0.16089 0.16157 0.16423 0.17336 Eigenvalues --- 0.17794 0.18912 0.19594 0.20290 0.22001 Eigenvalues --- 0.22449 0.22785 0.23077 0.24006 0.24049 Eigenvalues --- 0.24231 0.24433 0.24905 0.24992 0.25072 Eigenvalues --- 0.25147 0.25631 0.25818 0.26174 0.26485 Eigenvalues --- 0.27733 0.28661 0.28835 0.29051 0.30823 Eigenvalues --- 0.31467 0.31954 0.33119 0.34399 0.34443 Eigenvalues --- 0.34554 0.34681 0.34743 0.34889 0.35181 Eigenvalues --- 0.35381 0.35438 0.35479 0.35539 0.35628 Eigenvalues --- 0.35674 0.35710 0.35750 0.35988 0.36178 Eigenvalues --- 0.36289 0.40775 0.41234 0.41381 0.41893 Eigenvalues --- 0.42325 0.42646 0.44095 0.44851 0.45497 Eigenvalues --- 0.45715 0.46289 0.46392 0.46879 0.47147 Eigenvalues --- 0.47212 0.48385 0.49096 0.49795 0.51103 Eigenvalues --- 0.51261 0.53229 0.53726 0.55325 0.59630 Eigenvalues --- 0.62565 0.63762 1.25709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-3.99869950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.13476 0.86524 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002118 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 0.00000 -0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 -0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 0.00000 0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 -0.00000 0.00000 2.04224 R39 2.04060 0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 -0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 0.00000 0.00000 1.55801 A2 1.87548 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 0.00000 0.00000 -0.00000 0.00000 2.10133 A4 1.90669 -0.00000 -0.00000 0.00000 -0.00000 1.90669 A5 2.27502 0.00000 -0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79311 0.00000 -0.00000 0.00000 -0.00000 1.79311 A9 1.87060 0.00000 -0.00000 0.00000 -0.00000 1.87060 A10 1.90409 0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 -0.00000 0.00000 1.91043 A14 1.92809 0.00000 -0.00000 0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 -0.00000 0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 -0.00000 0.00000 -0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 -0.00000 0.00000 1.86900 A21 1.95457 0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 0.00000 1.88910 A23 1.87306 -0.00000 -0.00000 0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 -0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 -0.00000 0.00000 1.90629 A27 2.14551 0.00000 -0.00000 0.00000 -0.00000 2.14551 A28 2.11001 -0.00000 0.00000 -0.00000 0.00000 2.11001 A29 2.02766 -0.00000 -0.00000 0.00000 -0.00000 2.02766 A30 1.92887 0.00000 0.00000 -0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 0.00000 0.00000 -0.00000 0.00000 1.91783 A33 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 -0.00000 0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 -0.00000 0.00000 -0.00000 1.88943 A36 1.97868 0.00000 -0.00000 0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 -0.00000 0.00000 2.10636 A38 2.19751 -0.00000 -0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 A41 2.16133 -0.00000 0.00000 0.00000 0.00000 2.16133 A42 2.13342 -0.00000 -0.00000 0.00000 -0.00000 2.13342 A43 2.05963 0.00000 0.00000 -0.00000 0.00000 2.05963 A44 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A45 1.99850 0.00000 -0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 0.00000 2.07744 A47 2.20724 -0.00000 -0.00000 0.00000 -0.00000 2.20724 A48 2.04635 0.00000 0.00000 -0.00000 0.00000 2.04635 A49 2.11148 -0.00000 -0.00000 0.00000 0.00000 2.11148 A50 2.12536 0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 0.00000 0.00000 -0.00000 0.00000 2.06720 A52 2.12069 -0.00000 -0.00000 0.00000 -0.00000 2.12069 A53 2.09529 -0.00000 0.00000 -0.00000 0.00000 2.09529 A54 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A55 2.14359 -0.00000 -0.00000 0.00000 -0.00000 2.14359 A56 2.21045 0.00000 0.00000 -0.00000 0.00000 2.21045 A57 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A59 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25221 A60 2.06865 -0.00000 0.00000 -0.00000 0.00000 2.06865 A61 2.08414 -0.00000 -0.00000 0.00000 0.00000 2.08414 A62 2.13039 0.00000 -0.00000 0.00000 -0.00000 2.13039 A63 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A64 2.08916 -0.00000 0.00000 -0.00000 0.00000 2.08916 A65 2.06932 -0.00000 -0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 -0.00000 0.00000 2.00289 A67 2.12317 -0.00000 0.00000 -0.00000 0.00000 2.12317 A68 2.15712 -0.00000 -0.00000 0.00000 -0.00000 2.15712 A69 2.11127 -0.00000 0.00000 -0.00000 0.00000 2.11127 A70 2.10106 -0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 0.00000 -0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A73 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A74 2.09633 0.00000 -0.00000 0.00000 -0.00000 2.09633 A75 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.09768 -0.00000 -0.00000 0.00000 -0.00000 2.09768 A77 2.09285 0.00000 0.00000 -0.00000 0.00000 2.09285 A78 2.09223 0.00000 0.00000 -0.00000 0.00000 2.09223 A79 2.09860 -0.00000 -0.00000 -0.00000 -0.00000 2.09860 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.08924 0.00000 -0.00000 0.00000 -0.00000 2.08924 A82 2.09637 -0.00000 0.00000 -0.00000 0.00000 2.09637 A83 2.09757 -0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14151 0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 0.00675 0.00000 0.00000 0.00000 0.00000 0.00675 D2 3.11219 0.00000 0.00000 0.00000 0.00000 3.11220 D3 -0.00333 -0.00000 -0.00000 0.00000 0.00000 -0.00332 D4 3.13703 0.00000 0.00000 -0.00000 0.00000 3.13703 D5 -2.79976 0.00000 -0.00000 -0.00000 -0.00000 -2.79976 D6 -0.72222 -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 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.796485D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778972 2.571628 2 9 0 -3.577950 -1.141529 1.742138 3 9 0 -7.049227 -1.128221 -1.422023 4 8 0 -0.882562 0.275581 -1.279001 5 7 0 -2.123220 2.064600 0.713490 6 7 0 1.551767 -1.020312 0.239905 7 7 0 -1.800099 2.771365 -0.406082 8 7 0 -3.448389 3.818613 0.736222 9 7 0 8.669030 0.995251 -1.657398 10 6 0 -1.573941 -0.217080 -0.145682 11 6 0 -0.893070 -1.575057 0.259507 12 6 0 -1.444150 0.809580 1.015615 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817746 -2.545989 -0.933348 15 6 0 0.480078 -1.401032 0.869801 16 6 0 -3.987632 -0.912014 0.464220 17 6 0 -3.547646 -0.258112 -1.777350 18 6 0 2.666310 -0.991909 1.061876 19 6 0 -5.327000 -1.141924 0.182987 20 6 0 -4.884465 -0.474665 -2.111948 21 6 0 -3.106096 2.705556 1.374905 22 6 0 2.426609 -1.372711 2.361093 23 6 0 -5.751809 -0.913171 -1.120120 24 6 0 3.961476 -0.571615 0.496733 25 6 0 -2.626069 3.808180 -0.345809 26 6 0 5.140292 -0.573738 1.265529 27 6 0 4.034169 -0.154709 -0.844845 28 6 0 6.350453 -0.172441 0.718026 29 6 0 5.239572 0.248562 -1.403873 30 6 0 6.409262 0.243009 -0.624700 31 6 0 7.655318 0.657674 -1.194228 32 1 0 -1.532361 -2.017115 1.027979 33 1 0 -0.385844 1.023949 1.176968 34 1 0 -1.875795 0.421026 1.936862 35 1 0 -0.169073 -2.144322 -1.712797 36 1 0 -1.810880 -2.717465 -1.355359 37 1 0 -0.414382 -3.507625 -0.605147 38 1 0 -1.073540 1.232822 -1.346125 39 1 0 -2.850977 0.076225 -2.536226 40 1 0 -6.007231 -1.485300 0.952576 41 1 0 -5.250240 -0.309639 -3.118745 42 1 0 -3.528006 2.336161 2.298740 43 1 0 3.116160 -1.435545 3.189719 44 1 0 -2.627398 4.577367 -1.105641 45 1 0 5.118944 -0.893869 2.301312 46 1 0 3.130192 -0.150679 -1.441453 47 1 0 7.251160 -0.179615 1.321763 48 1 0 5.281564 0.568411 -2.439285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799378 4.697004 0.000000 4 O 4.664952 4.289592 6.326047 0.000000 5 N 5.154163 3.667918 6.246604 2.951245 0.000000 6 N 2.575284 5.346531 8.760750 3.148392 4.821462 7 N 6.012500 4.804826 6.617572 2.798714 1.362852 8 N 7.242319 5.062772 6.488083 4.816396 2.198442 9 N 9.384058 12.888413 15.862790 9.586136 11.101229 10 C 3.910523 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741721 2.981235 6.412023 2.421942 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921362 4.092610 6.409385 2.843402 5.066938 15 C 1.766359 4.158835 7.875107 3.047157 4.337303 16 C 5.270366 1.361466 3.602502 3.753753 3.521136 17 C 6.310494 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282988 10.028958 4.436297 5.692383 19 C 6.574144 2.343101 2.354211 4.888738 4.563708 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043645 3.893273 6.170003 4.229906 1.346974 22 C 1.723820 6.040801 10.206037 5.188233 5.935541 23 C 7.539401 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662819 11.190488 5.228353 6.634768 25 C 7.157132 5.455751 6.714955 4.048447 2.101200 26 C 4.722809 8.749702 12.494589 6.593235 7.747528 27 C 5.000042 8.100040 11.141028 4.954582 6.728089 28 C 6.100675 10.028017 13.603115 7.517004 8.763989 29 C 6.319860 9.464588 12.365696 6.123467 7.873495 30 C 6.794617 10.356798 13.551639 7.321193 8.826789 31 C 8.221954 11.749284 14.814349 8.546846 10.061741 32 H 2.777719 2.336902 6.101512 3.316753 4.136232 33 H 3.335421 3.898494 7.469087 2.615065 2.077556 34 H 3.494962 2.318799 6.359770 3.368894 2.063781 35 H 4.400179 4.956068 6.960857 2.559917 5.236466 36 H 4.789075 3.898795 5.474525 3.134634 5.219755 37 H 3.803973 4.595250 7.095774 3.871165 5.975670 38 H 5.272434 4.631089 6.425661 0.978411 2.456766 39 H 6.527215 4.507307 4.507488 2.344144 3.878649 40 H 6.968906 2.577400 2.617629 5.860279 5.267304 41 H 8.409395 5.207377 2.604860 4.775327 5.486465 42 H 5.952772 3.522305 6.184256 4.903529 2.135459 43 H 2.455541 6.855147 11.166812 6.235960 6.770069 44 H 8.088956 6.459038 7.225400 4.645414 3.142838 45 H 4.451578 8.718371 12.727236 7.085502 7.982648 46 H 4.934780 7.491075 10.226267 4.038599 6.095046 47 H 6.796706 10.879873 14.592097 8.551527 9.658442 48 H 7.142981 9.944807 12.488466 6.279208 8.185927 6 7 8 9 10 6 N 0.000000 7 N 5.101874 0.000000 8 N 6.975893 2.262398 0.000000 9 N 7.636601 10.692195 12.670147 0.000000 10 C 3.250217 3.008282 4.536312 10.424657 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595240 2.448781 3.626198 10.462116 1.555470 13 C 4.699196 3.474891 4.472070 11.876738 1.542523 14 C 3.052672 5.432981 7.086317 10.152022 2.572171 15 C 1.300090 4.923006 6.534171 8.898754 2.579136 16 C 5.544996 4.371500 4.769025 12.974205 2.584728 17 C 5.536630 3.756598 4.790363 12.281387 2.561159 18 C 1.385154 6.022122 7.786958 6.883015 4.476414 19 C 6.880077 5.300930 5.333120 14.277373 3.879280 20 C 6.874156 4.791660 5.348516 13.640545 3.859031 21 C 6.071738 2.209496 1.328148 12.278989 3.633385 22 C 2.321416 6.534194 8.006600 7.792518 4.860432 23 C 7.429897 5.449924 5.580460 14.556488 4.346108 24 C 2.464546 6.722079 8.616122 5.408919 5.583837 25 C 6.411841 1.326968 1.359084 11.713757 4.165302 26 C 3.758835 7.883719 9.661177 4.843265 6.870200 27 C 2.843988 6.541644 8.618336 4.844026 5.651868 28 C 4.896414 8.738485 10.580460 3.518798 7.971449 29 C 4.232251 7.544341 9.633583 3.518949 6.944337 30 C 5.093013 8.592671 10.574040 2.595936 8.010784 31 C 6.490432 9.720791 11.705147 1.164516 9.329730 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968405 2.749477 4.169362 9.488161 2.168208 34 H 4.087212 3.319520 3.931689 11.155347 2.198928 35 H 2.835089 5.341510 7.232440 9.379341 2.853728 36 H 4.090549 5.570324 7.055244 11.122230 2.787721 37 H 3.281247 6.433161 8.042278 10.192718 3.519002 38 H 3.805830 1.943884 4.081959 9.750435 1.947738 39 H 5.319158 3.592441 5.007123 11.589974 2.726087 40 H 7.606745 6.137191 5.892875 15.111510 4.740107 41 H 7.619244 5.362332 5.928736 14.056470 4.728937 42 H 6.427193 3.239001 2.155334 12.892507 4.038887 43 H 3.364692 7.402532 8.758945 7.761294 5.882738 44 H 7.114065 2.106050 2.154575 11.863611 5.001801 45 H 4.121910 8.284751 9.902332 5.642984 7.158249 46 H 2.464681 5.823925 7.985942 5.660257 4.879785 47 H 5.861764 9.675693 11.437177 3.502294 8.946352 48 H 4.859371 7.690050 9.841734 3.502637 7.271558 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934403 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830306 4.512656 17 C 3.595817 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488138 5.952537 4.305198 2.232462 19 C 4.455692 4.424721 2.458307 4.852934 5.853290 20 C 4.771361 4.823557 2.447817 4.713563 6.207036 21 C 4.946235 2.546739 3.675934 6.176026 5.475385 22 C 3.934193 4.642788 6.244138 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200573 6.560047 24 C 4.962841 5.603368 7.088690 5.365096 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732823 8.383655 6.650041 4.749590 27 C 5.245442 5.865419 7.108903 5.409910 4.138223 28 C 7.392307 7.861855 9.489778 7.729414 5.999481 29 C 6.610727 7.130273 8.379837 6.687451 5.526620 30 C 7.577020 8.042867 9.495495 7.752639 6.331795 31 C 8.953958 9.365191 10.796292 9.062247 7.744840 32 H 1.093004 2.828098 2.648008 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593204 34 H 2.786327 1.089030 2.834830 4.261543 3.163646 35 H 2.176745 4.218482 3.560805 1.090713 2.764722 36 H 2.180657 4.265684 2.717704 1.092617 3.454392 37 H 2.170620 4.724992 4.031630 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809885 3.776406 39 H 3.791603 3.890057 2.135245 3.685004 4.987909 40 H 5.161690 5.108048 3.433496 5.622502 6.488385 41 H 5.656748 5.729913 3.432546 5.424410 7.066554 42 H 5.137994 2.884322 3.975816 6.451921 5.663322 43 H 4.967850 5.528448 7.248788 5.805892 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021398 45 H 6.385711 6.901374 8.648657 6.959656 4.881139 46 H 4.594427 5.280519 6.270739 4.645632 3.732074 47 H 8.330914 8.756749 10.470225 8.705889 6.895193 48 H 7.071353 7.565033 8.629143 7.012055 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681207 6.871165 0.000000 19 C 1.387753 2.791084 8.042882 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349139 6.862209 4.599585 5.043268 22 C 6.704688 7.352602 1.374930 8.057037 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956459 7.852175 1.474276 9.311255 9.223084 25 C 4.978979 4.408326 7.282288 5.663760 5.153868 26 C 9.169270 9.210808 2.517325 10.538450 10.578890 27 C 8.163115 7.639644 2.491490 9.469029 9.013875 28 C 10.367612 10.208163 3.789811 11.729837 11.589800 29 C 9.485673 8.809733 3.773640 10.775157 10.174504 30 C 10.517377 10.035922 4.287102 11.845262 11.413817 31 C 11.864765 11.255447 5.718507 13.178613 12.624205 32 H 2.750896 3.876253 4.322156 3.984879 4.845089 33 H 4.150763 4.513165 3.659587 5.485802 5.770649 34 H 2.899228 4.129369 4.836601 4.174890 5.123204 35 H 4.565016 3.869975 4.131133 5.585965 5.018166 36 H 3.362852 3.040206 5.372691 4.148728 3.879369 37 H 4.544101 4.663769 4.312593 5.509221 5.608113 38 H 4.045937 2.920623 4.973367 5.105833 4.245603 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688251 1.083000 3.416620 41 H 3.846384 2.168138 8.978578 3.405881 1.083820 42 H 3.758638 4.831682 7.139709 4.450827 5.403230 43 H 7.626682 8.394309 2.219661 8.967363 9.645774 44 H 5.869242 4.967888 7.983628 6.454355 5.624059 45 H 9.290046 9.599451 2.749769 10.661453 10.941699 46 H 7.407741 6.687143 2.681326 8.668648 8.049177 47 H 11.295231 11.234984 4.663498 12.666213 12.615499 48 H 9.825476 8.892482 4.640288 11.060885 10.224641 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130316 8.900367 0.000000 24 C 7.839746 2.544290 9.852857 0.000000 25 C 2.099300 7.726481 5.714977 7.955390 0.000000 26 C 8.875170 3.033594 11.155465 1.407359 9.061677 27 C 8.005734 3.787587 9.819185 1.406742 7.766099 28 C 9.906597 4.420054 12.263450 2.432184 9.876996 29 C 9.132830 4.971544 11.056247 2.432801 8.698200 30 C 10.030184 5.233262 12.225950 2.812984 9.717275 31 C 11.251768 6.640946 13.499041 4.244404 10.786678 32 H 4.990053 4.226806 4.861766 5.705606 6.084206 33 H 3.204176 3.880210 6.150010 4.680571 3.884507 34 H 2.654903 4.680614 5.113581 6.093689 4.152868 35 H 6.456107 4.891781 5.747516 4.941342 6.583142 36 H 6.208147 5.794539 4.340707 6.430787 6.653403 37 H 7.054754 4.629003 5.956888 5.383534 7.647210 38 H 3.701923 5.725671 5.151948 5.657164 3.169140 39 H 4.719684 7.344117 3.376254 7.485189 4.333127 40 H 5.114511 8.551389 2.165327 10.020866 6.413968 41 H 5.820795 9.491720 2.147167 9.899294 5.615326 42 H 1.080709 7.015487 5.214601 8.233756 3.158159 43 H 7.691471 1.079838 9.873625 2.951799 8.542237 44 H 3.144191 8.541935 6.317291 8.514275 1.081201 45 H 9.025817 2.735239 11.396484 2.167969 9.439373 46 H 7.414933 4.055582 8.920459 2.150531 7.071601 47 H 10.751734 5.077399 13.250589 3.414141 10.781603 48 H 9.458767 5.912897 11.210290 3.415039 8.798262 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753141 5.001347 6.857090 6.237569 7.073142 34 H 7.117986 6.557213 8.337202 7.862487 8.673838 35 H 6.287011 4.730660 7.231973 5.922395 7.082217 36 H 7.731973 6.402573 8.796785 7.649088 8.767497 37 H 6.554504 5.575761 7.657496 6.834771 7.786511 38 H 6.978259 5.316503 7.832698 6.389638 7.582381 39 H 8.873340 7.093612 9.763109 8.171224 9.456943 40 H 11.189109 10.287415 12.429440 11.621089 12.635037 41 H 11.280725 9.560066 12.219481 10.643708 11.936066 42 H 9.201871 8.559968 10.313860 9.743605 10.567738 43 H 2.922727 4.331396 4.262084 5.333497 5.311484 44 H 9.617346 8.175392 10.319314 8.984248 10.033902 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391485 3.253425 0.000000 34 H 10.035031 2.624605 1.777895 0.000000 35 H 8.327136 3.063753 4.293678 4.776392 0.000000 36 H 10.051190 2.499672 4.737256 4.548963 1.775327 37 H 9.100373 2.477619 4.869488 4.902228 1.773601 38 H 8.749104 4.050800 2.623461 3.475721 3.515339 39 H 10.607604 4.338707 4.556629 4.591120 3.577914 40 H 13.995226 4.506992 6.160087 4.655283 6.451559 41 H 13.084070 5.825240 6.625251 6.122084 5.582205 42 H 11.835746 4.954639 3.585171 2.555092 6.888366 43 H 6.648648 5.159466 4.729093 5.471391 5.943886 44 H 11.004821 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864613 5.936740 7.126581 6.755726 46 H 4.603403 5.596524 4.538545 6.066281 3.864374 47 H 2.682276 8.978472 7.732617 9.167357 8.253998 48 H 2.681948 8.070714 6.738272 8.390481 6.131570 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018523 4.843075 0.000000 39 H 3.206393 4.744475 2.431736 0.000000 40 H 4.945115 6.147866 6.083874 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468393 7.230287 4.530652 5.379830 4.749977 43 H 6.824718 5.582047 6.726638 8.407058 9.393804 44 H 7.344634 8.397323 3.695713 4.728302 7.239852 45 H 8.044825 6.774727 7.494897 9.373500 11.223220 46 H 5.568662 4.953030 4.426570 6.084767 9.539659 47 H 9.784081 8.576082 8.855125 10.816779 13.327643 48 H 7.891428 7.240299 6.482575 8.147997 11.964921 41 42 43 44 45 41 H 0.000000 42 H 6.270207 0.000000 43 H 10.538550 7.691850 0.000000 44 H 5.900400 4.174195 9.359150 0.000000 45 H 11.714876 9.230539 2.256950 10.077082 0.000000 46 H 8.548112 8.031502 4.806125 7.457683 4.302994 47 H 13.267254 11.111887 4.707956 11.229741 2.452758 48 H 10.590162 10.157871 6.355353 8.966717 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368776344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3.22D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 3490 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.75D-15 for 1649 1448. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000696 -0.000003379 -0.000002453 2 9 0.000000443 -0.000002913 -0.000000862 3 9 -0.000000103 0.000000855 -0.000000231 4 8 -0.000000250 0.000001609 0.000000680 5 7 -0.000000088 -0.000001335 0.000003198 6 7 0.000000160 -0.000000095 -0.000001541 7 7 -0.000000604 0.000000251 0.000004379 8 7 -0.000000486 -0.000001390 0.000005783 9 7 -0.000000426 0.000003534 0.000000018 10 6 -0.000000053 -0.000000033 0.000000096 11 6 0.000000333 -0.000000543 -0.000001862 12 6 0.000000002 -0.000001551 0.000001449 13 6 -0.000000019 0.000000155 0.000000029 14 6 0.000000201 0.000001138 -0.000003167 15 6 0.000000293 -0.000001143 -0.000001823 16 6 0.000000257 -0.000001244 -0.000000410 17 6 -0.000000266 0.000001872 0.000000372 18 6 0.000000362 -0.000001074 -0.000001609 19 6 0.000000180 -0.000001068 -0.000000531 20 6 -0.000000289 0.000002122 0.000000282 21 6 -0.000000100 -0.000002453 0.000004275 22 6 0.000000589 -0.000002846 -0.000002163 23 6 -0.000000057 0.000000632 -0.000000141 24 6 0.000000148 -0.000000102 -0.000001324 25 6 -0.000000622 0.000000040 0.000005700 26 6 0.000000306 -0.000000960 -0.000001526 27 6 -0.000000116 0.000001736 -0.000000743 28 6 0.000000136 -0.000000019 -0.000001258 29 6 -0.000000244 0.000002680 -0.000000387 30 6 -0.000000140 0.000001776 -0.000000596 31 6 -0.000000369 0.000002738 -0.000000234 32 1 0.000000458 -0.000001643 -0.000002351 33 1 0.000000032 -0.000001692 0.000001571 34 1 0.000000251 -0.000002931 0.000001018 35 1 0.000000026 0.000002281 -0.000002765 36 1 0.000000157 0.000001546 -0.000003272 37 1 0.000000418 0.000000728 -0.000004571 38 1 -0.000000431 0.000001639 0.000001973 39 1 -0.000000460 0.000003000 0.000000701 40 1 0.000000367 -0.000002215 -0.000000877 41 1 -0.000000482 0.000003427 0.000000595 42 1 -0.000000015 -0.000003688 0.000003966 43 1 0.000000748 -0.000003882 -0.000002350 44 1 -0.000000895 0.000001078 0.000006815 45 1 0.000000482 -0.000002397 -0.000001930 46 1 -0.000000247 0.000002410 -0.000000612 47 1 0.000000224 -0.000000735 -0.000001338 48 1 -0.000000510 0.000004082 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006815 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000022 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 84 DE= 2.73D-12 DEPred=-1.80D-11 R=-1.52D-01 Trust test=-1.52D-01 RLast= 6.72D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00033 0.00232 0.00255 0.00307 0.00531 Eigenvalues --- 0.00705 0.00965 0.01422 0.01442 0.01477 Eigenvalues --- 0.01747 0.01773 0.01961 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02124 0.02132 Eigenvalues --- 0.02146 0.02150 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02269 0.02404 Eigenvalues --- 0.02445 0.02689 0.02916 0.03785 0.04613 Eigenvalues --- 0.04809 0.04923 0.05336 0.05504 0.05604 Eigenvalues --- 0.05624 0.05848 0.05965 0.06606 0.07254 Eigenvalues --- 0.07953 0.08294 0.08412 0.09412 0.12569 Eigenvalues --- 0.14157 0.14879 0.15699 0.15984 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16016 0.16042 Eigenvalues --- 0.16058 0.16083 0.16155 0.16355 0.17294 Eigenvalues --- 0.17799 0.18834 0.19449 0.20269 0.21975 Eigenvalues --- 0.22449 0.22747 0.23020 0.23994 0.24004 Eigenvalues --- 0.24230 0.24421 0.24906 0.24990 0.25048 Eigenvalues --- 0.25117 0.25616 0.25804 0.26170 0.26463 Eigenvalues --- 0.27598 0.28666 0.28723 0.29003 0.30841 Eigenvalues --- 0.31170 0.31811 0.33414 0.34372 0.34442 Eigenvalues --- 0.34555 0.34684 0.34738 0.34879 0.35182 Eigenvalues --- 0.35349 0.35437 0.35472 0.35539 0.35625 Eigenvalues --- 0.35673 0.35704 0.35741 0.35978 0.36179 Eigenvalues --- 0.36341 0.40785 0.41232 0.41375 0.41799 Eigenvalues --- 0.42297 0.42633 0.44120 0.44293 0.45349 Eigenvalues --- 0.45715 0.46245 0.46388 0.46883 0.47126 Eigenvalues --- 0.47206 0.48412 0.49079 0.49747 0.50768 Eigenvalues --- 0.51237 0.53130 0.53713 0.55285 0.59693 Eigenvalues --- 0.62356 0.63767 1.25617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-4.46038798D-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: 0.79920 0.20080 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.14075 D115 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 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 0.000008 0.000004 NO Predicted change in Energy=-8.313661D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778958 2.571633 2 9 0 -3.577953 -1.141533 1.742135 3 9 0 -7.049222 -1.128228 -1.422033 4 8 0 -0.882561 0.275587 -1.278995 5 7 0 -2.123227 2.064601 0.713495 6 7 0 1.551769 -1.020309 0.239906 7 7 0 -1.800103 2.771369 -0.406074 8 7 0 -3.448403 3.818609 0.736222 9 7 0 8.669034 0.995234 -1.657406 10 6 0 -1.573941 -0.217076 -0.145678 11 6 0 -0.893069 -1.575053 0.259511 12 6 0 -1.444155 0.809582 1.015621 13 6 0 -3.058588 -0.466745 -0.481633 14 6 0 -0.817744 -2.545984 -0.933344 15 6 0 0.480080 -1.401026 0.869804 16 6 0 -3.987632 -0.912017 0.464217 17 6 0 -3.547642 -0.258109 -1.777351 18 6 0 2.666312 -0.991904 1.061877 19 6 0 -5.326999 -1.141929 0.182981 20 6 0 -4.884460 -0.474666 -2.111952 21 6 0 -3.106108 2.705553 1.374906 22 6 0 2.426610 -1.372699 2.361095 23 6 0 -5.751806 -0.913176 -1.120127 24 6 0 3.961479 -0.571614 0.496731 25 6 0 -2.626078 3.808181 -0.345804 26 6 0 5.140296 -0.573744 1.265525 27 6 0 4.034170 -0.154708 -0.844846 28 6 0 6.350457 -0.172451 0.718020 29 6 0 5.239574 0.248559 -1.403876 30 6 0 6.409265 0.243001 -0.624705 31 6 0 7.655322 0.657661 -1.194234 32 1 0 -1.532358 -2.017112 1.027982 33 1 0 -0.385850 1.023953 1.176975 34 1 0 -1.875802 0.421027 1.936866 35 1 0 -0.169072 -2.144316 -1.712794 36 1 0 -1.810877 -2.717463 -1.355355 37 1 0 -0.414377 -3.507620 -0.605144 38 1 0 -1.073540 1.232828 -1.346118 39 1 0 -2.850973 0.076231 -2.536224 40 1 0 -6.007231 -1.485308 0.952567 41 1 0 -5.250234 -0.309639 -3.118749 42 1 0 -3.528022 2.336155 2.298738 43 1 0 3.116161 -1.435529 3.189723 44 1 0 -2.627406 4.577369 -1.105635 45 1 0 5.118948 -0.893877 2.301308 46 1 0 3.130193 -0.150673 -1.441453 47 1 0 7.251166 -0.179629 1.321756 48 1 0 5.281565 0.568408 -2.439288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664947 4.289592 6.326047 0.000000 5 N 5.154157 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346535 8.760750 3.148391 4.821468 7 N 6.012493 4.804827 6.617574 2.798715 1.362852 8 N 7.242315 5.062772 6.488079 4.816394 2.198443 9 N 9.384058 12.888419 15.862789 9.586139 11.101244 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741716 2.981236 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921365 4.092607 6.409382 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282992 10.028958 4.436295 5.692388 19 C 6.574146 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043641 3.893272 6.169999 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188229 5.935540 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997842 7.662824 11.190487 5.228353 6.634777 25 C 7.157126 5.455752 6.714954 4.048446 2.101200 26 C 4.722808 8.749709 12.494590 6.593235 7.747539 27 C 5.000042 8.100044 11.141027 4.954582 6.728098 28 C 6.100674 10.028024 13.603116 7.517005 8.764003 29 C 6.319860 9.464593 12.365694 6.123468 7.873506 30 C 6.794617 10.356804 13.551638 7.321194 8.826802 31 C 8.221953 11.749291 14.814348 8.546848 10.061756 32 H 2.777720 2.336902 6.101514 3.316753 4.136232 33 H 3.335414 3.898494 7.469087 2.615065 2.077556 34 H 3.494959 2.318800 6.359770 3.368894 2.063781 35 H 4.400182 4.956065 6.960851 2.559918 5.236467 36 H 4.789077 3.898789 5.474520 3.134638 5.219755 37 H 3.803978 4.595247 7.095772 3.871166 5.975670 38 H 5.272428 4.631089 6.425662 0.978411 2.456766 39 H 6.527213 4.507307 4.507487 2.344145 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952770 3.522303 6.184250 4.903527 2.135459 43 H 2.455541 6.855152 11.166815 6.235955 6.770067 44 H 8.088949 6.459039 7.225400 4.645413 3.142838 45 H 4.451577 8.718377 12.727237 7.085501 7.982659 46 H 4.934781 7.491078 10.226264 4.038599 6.095052 47 H 6.796705 10.879880 14.592098 8.551528 9.658457 48 H 7.142981 9.944811 12.488463 6.279210 8.185938 6 7 8 9 10 6 N 0.000000 7 N 5.101879 0.000000 8 N 6.975899 2.262398 0.000000 9 N 7.636601 10.692209 12.670169 0.000000 10 C 3.250219 3.008283 4.536310 10.424662 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572217 12 C 3.595246 2.448780 3.626198 10.462129 1.555470 13 C 4.699196 3.474892 4.472067 11.876740 1.542523 14 C 3.052669 5.432982 7.086315 10.152017 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544998 4.371502 4.769023 12.974209 2.584728 17 C 5.536629 3.756599 4.790358 12.281386 2.561159 18 C 1.385154 6.022124 7.786965 6.883015 4.476415 19 C 6.880078 5.300933 5.333117 14.277375 3.879280 20 C 6.874155 4.791661 5.348511 13.640543 3.859031 21 C 6.071745 2.209496 1.328148 12.279010 3.633383 22 C 2.321416 6.534190 8.006601 7.792517 4.860431 23 C 7.429897 5.449926 5.580456 14.556488 4.346108 24 C 2.464546 6.722085 8.616134 5.408919 5.583839 25 C 6.411846 1.326968 1.359084 11.713775 4.165301 26 C 3.758835 7.883728 9.661194 4.843265 6.870203 27 C 2.843988 6.541651 8.618348 4.844026 5.651870 28 C 4.896414 8.738496 10.580480 3.518798 7.971453 29 C 4.232251 7.544351 9.633598 3.518949 6.944341 30 C 5.093013 8.592682 10.574059 2.595936 8.010788 31 C 6.490432 9.720804 11.705168 1.164516 9.329734 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968413 2.749476 4.169363 9.488176 2.168208 34 H 4.087220 3.319520 3.931690 11.155361 2.198928 35 H 2.835087 5.341511 7.232438 9.379337 2.853728 36 H 4.090547 5.570326 7.055241 11.122225 2.787722 37 H 3.281243 6.433162 8.042276 10.192709 3.519002 38 H 3.805831 1.943884 4.081958 9.750441 1.947738 39 H 5.319157 3.592442 5.007118 11.589972 2.726087 40 H 7.606746 6.137193 5.892873 15.111513 4.740107 41 H 7.619242 5.362333 5.928730 14.056466 4.728937 42 H 6.427201 3.239001 2.155334 12.892530 4.038885 43 H 3.364692 7.402527 8.758945 7.761293 5.882736 44 H 7.114069 2.106050 2.154574 11.863629 5.001801 45 H 4.121909 8.284759 9.902349 5.642984 7.158252 46 H 2.464681 5.823930 7.985949 5.660257 4.879787 47 H 5.861763 9.675705 11.437199 3.502294 8.946356 48 H 4.859371 7.690060 9.841748 3.502637 7.271561 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488144 5.952537 4.305197 2.232462 19 C 4.455692 4.424722 2.458307 4.852931 5.853291 20 C 4.771362 4.823557 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675931 6.176024 5.475386 22 C 3.934193 4.642788 6.244138 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603376 7.088691 5.365092 3.598228 25 C 5.687612 3.498859 4.298895 6.632547 6.185608 26 C 6.198078 6.732833 8.383657 6.650037 4.749590 27 C 5.245442 5.865427 7.108904 5.409908 4.138223 28 C 7.392306 7.861866 9.489780 7.729410 5.999481 29 C 6.610727 7.130283 8.379838 6.687448 5.526621 30 C 7.577020 8.042879 9.495497 7.752635 6.331795 31 C 8.953958 9.365203 10.796294 9.062243 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724993 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424408 7.066553 42 H 5.137993 2.884323 3.975812 6.451918 5.663325 43 H 4.967850 5.528447 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100821 7.351648 7.021398 45 H 6.385709 6.901383 8.648659 6.959651 4.881138 46 H 4.594427 5.280526 6.270739 4.645631 3.732075 47 H 8.330914 8.756761 10.470228 8.705883 6.895192 48 H 7.071354 7.565043 8.629144 7.012052 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833177 4.349134 6.862216 4.599582 5.043263 22 C 6.704691 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852174 1.474276 9.311257 9.223083 25 C 4.978979 4.408324 7.282291 5.663760 5.153866 26 C 9.169274 9.210808 2.517325 10.538453 10.578889 27 C 8.163116 7.639642 2.491490 9.469030 9.013872 28 C 10.367616 10.208163 3.789811 11.729840 11.589799 29 C 9.485675 8.809731 3.773640 10.775158 10.174502 30 C 10.517380 10.035921 4.287102 11.845264 11.413816 31 C 11.864768 11.255446 5.718507 13.178615 12.624203 32 H 2.750897 3.876255 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659593 5.485802 5.770649 34 H 2.899229 4.129369 4.836608 4.174890 5.123204 35 H 4.565012 3.869972 4.131132 5.585960 5.018162 36 H 3.362847 3.040206 5.372689 4.148722 3.879367 37 H 4.544099 4.663769 4.312590 5.509218 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758634 4.831676 7.139718 4.450822 5.403223 43 H 7.626685 8.394308 2.219661 8.967366 9.645774 44 H 5.869243 4.967886 7.983630 6.454356 5.624057 45 H 9.290050 9.599451 2.749768 10.661456 10.941699 46 H 7.407742 6.687141 2.681326 8.668648 8.049174 47 H 11.295235 11.234984 4.663497 12.666217 12.615499 48 H 9.825478 8.892480 4.640288 11.060885 10.224638 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130312 8.900369 0.000000 24 C 7.839758 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714976 7.955399 0.000000 26 C 8.875186 3.033594 11.155466 1.407359 9.061689 27 C 8.005746 3.787586 9.819184 1.406742 7.766108 28 C 9.906616 4.420053 12.263451 2.432184 9.877010 29 C 9.132845 4.971544 11.056246 2.432801 8.698212 30 C 10.030202 5.233262 12.225950 2.812984 9.717290 31 C 11.251788 6.640945 13.499041 4.244403 10.786695 32 H 4.990051 4.226806 4.861768 5.705606 6.084205 33 H 3.204178 3.880208 6.150010 4.680581 3.884508 34 H 2.654903 4.680617 5.113581 6.093699 4.152868 35 H 6.456106 4.891782 5.747511 4.941340 6.583142 36 H 6.208144 5.794540 4.340703 6.430784 6.653403 37 H 7.054752 4.629004 5.956886 5.383528 7.647210 38 H 3.701922 5.725667 5.151949 5.657166 3.169139 39 H 4.719679 7.344115 3.376254 7.485187 4.333124 40 H 5.114509 8.551393 2.165327 10.020868 6.413969 41 H 5.820790 9.491719 2.147167 9.899292 5.615323 42 H 1.080709 7.015492 5.214595 8.233770 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542233 44 H 3.144191 8.541932 6.317291 8.514282 1.081201 45 H 9.025834 2.735238 11.396486 2.167968 9.439384 46 H 7.414941 4.055582 8.920457 2.150531 7.071606 47 H 10.751754 5.077399 13.250591 3.414141 10.781620 48 H 9.458781 5.912897 11.210288 3.415039 8.798274 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753153 5.001358 6.857103 6.237582 7.073156 34 H 7.117998 6.557222 8.337214 7.862498 8.673850 35 H 6.287007 4.730657 7.231969 5.922392 7.082213 36 H 7.731969 6.402571 8.796781 7.649085 8.767493 37 H 6.554497 5.575756 7.657487 6.834765 7.786504 38 H 6.978262 5.316506 7.832702 6.389642 7.582386 39 H 8.873339 7.093609 9.763107 8.171221 9.456941 40 H 11.189113 10.287416 12.429444 11.621091 12.635040 41 H 11.280723 9.560062 12.219479 10.643704 11.936063 42 H 9.201890 8.559981 10.313880 9.743621 10.567757 43 H 2.922726 4.331395 4.262083 5.333496 5.311483 44 H 9.617357 8.175399 10.319328 8.984259 10.033916 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391499 3.253423 0.000000 34 H 10.035044 2.624604 1.777895 0.000000 35 H 8.327131 3.063754 4.293680 4.776393 0.000000 36 H 10.051186 2.499672 4.737256 4.548962 1.775327 37 H 9.100365 2.477619 4.869489 4.902229 1.773601 38 H 8.749110 4.050800 2.623461 3.475720 3.515340 39 H 10.607602 4.338709 4.556628 4.591120 3.577913 40 H 13.995229 4.506993 6.160088 4.655284 6.451554 41 H 13.084066 5.825242 6.625251 6.122084 5.582200 42 H 11.835767 4.954637 3.585173 2.555093 6.888364 43 H 6.648647 5.159467 4.729090 5.471393 5.943888 44 H 11.004838 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864612 5.936750 7.126592 6.755721 46 H 4.603403 5.596524 4.538554 6.066289 3.864373 47 H 2.682276 8.978471 7.732631 9.167371 8.253993 48 H 2.681948 8.070715 6.738285 8.390492 6.131567 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744476 2.431735 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468388 7.230285 4.530650 5.379825 4.749972 43 H 6.824719 5.582050 6.726632 8.407055 9.393808 44 H 7.344634 8.397323 3.695712 4.728299 7.239853 45 H 8.044820 6.774718 7.494899 9.373498 11.223224 46 H 5.568662 4.953027 4.426571 6.084764 9.539659 47 H 9.784076 8.576072 8.855129 10.816777 13.327647 48 H 7.891426 7.240294 6.482580 8.147994 11.964922 41 42 43 44 45 41 H 0.000000 42 H 6.270200 0.000000 43 H 10.538549 7.691854 0.000000 44 H 5.900399 4.174195 9.359145 0.000000 45 H 11.714875 9.230558 2.256950 10.077093 0.000000 46 H 8.548107 8.031511 4.806125 7.457687 4.302994 47 H 13.267252 11.111910 4.707956 11.229756 2.452759 48 H 10.590157 10.157886 6.355352 8.966729 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367653566 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 3.43D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 2.68D-15 for 1455 728. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000673 -0.000003409 -0.000002378 2 9 0.000000453 -0.000002922 -0.000000837 3 9 -0.000000082 0.000000852 -0.000000221 4 8 -0.000000271 0.000001572 0.000000611 5 7 -0.000000221 -0.000001320 0.000003284 6 7 0.000000197 -0.000000120 -0.000001484 7 7 -0.000000473 0.000000273 0.000004090 8 7 -0.000000405 -0.000001571 0.000005855 9 7 -0.000000459 0.000003523 0.000000035 10 6 0.000000031 -0.000000063 0.000000107 11 6 0.000000229 -0.000000476 -0.000001846 12 6 0.000000048 -0.000001632 0.000001497 13 6 -0.000000030 0.000000190 -0.000000001 14 6 0.000000219 0.000001113 -0.000003208 15 6 0.000000406 -0.000001123 -0.000001900 16 6 0.000000196 -0.000001259 -0.000000392 17 6 -0.000000295 0.000001853 0.000000340 18 6 0.000000295 -0.000001044 -0.000001691 19 6 0.000000182 -0.000001066 -0.000000540 20 6 -0.000000294 0.000002116 0.000000312 21 6 -0.000000238 -0.000002314 0.000004397 22 6 0.000000589 -0.000002878 -0.000002163 23 6 -0.000000047 0.000000657 -0.000000152 24 6 0.000000146 -0.000000101 -0.000001307 25 6 -0.000000669 0.000000068 0.000005810 26 6 0.000000266 -0.000000966 -0.000001505 27 6 -0.000000147 0.000001723 -0.000000762 28 6 0.000000120 -0.000000076 -0.000001062 29 6 -0.000000365 0.000002667 -0.000000456 30 6 -0.000000177 0.000001792 -0.000000618 31 6 -0.000000191 0.000002790 -0.000000323 32 1 0.000000454 -0.000001643 -0.000002353 33 1 0.000000030 -0.000001662 0.000001590 34 1 0.000000243 -0.000002935 0.000001011 35 1 0.000000023 0.000002285 -0.000002753 36 1 0.000000168 0.000001553 -0.000003253 37 1 0.000000409 0.000000748 -0.000004561 38 1 -0.000000418 0.000001662 0.000001984 39 1 -0.000000440 0.000002993 0.000000713 40 1 0.000000374 -0.000002211 -0.000000879 41 1 -0.000000490 0.000003429 0.000000586 42 1 0.000000029 -0.000003669 0.000003878 43 1 0.000000728 -0.000003889 -0.000002343 44 1 -0.000000875 0.000001076 0.000006776 45 1 0.000000534 -0.000002362 -0.000001961 46 1 -0.000000211 0.000002408 -0.000000593 47 1 0.000000254 -0.000000723 -0.000001327 48 1 -0.000000500 0.000004091 -0.000000006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000115 RMS 0.000000017 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 85 Trust test= 0.00D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00239 0.00290 0.00326 0.00535 Eigenvalues --- 0.00699 0.00963 0.01421 0.01442 0.01475 Eigenvalues --- 0.01744 0.01764 0.01960 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02124 0.02132 Eigenvalues --- 0.02146 0.02150 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02268 0.02407 Eigenvalues --- 0.02445 0.02688 0.02920 0.03778 0.04661 Eigenvalues --- 0.04806 0.04934 0.05332 0.05505 0.05623 Eigenvalues --- 0.05625 0.05858 0.05972 0.06609 0.07267 Eigenvalues --- 0.07907 0.08308 0.08412 0.09413 0.12593 Eigenvalues --- 0.14176 0.14930 0.15721 0.15986 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16015 0.16043 Eigenvalues --- 0.16058 0.16090 0.16155 0.16380 0.17320 Eigenvalues --- 0.17781 0.18806 0.19470 0.20292 0.21979 Eigenvalues --- 0.22450 0.22756 0.23050 0.24005 0.24033 Eigenvalues --- 0.24234 0.24431 0.24906 0.24991 0.25050 Eigenvalues --- 0.25113 0.25625 0.25806 0.26172 0.26478 Eigenvalues --- 0.27672 0.28565 0.28722 0.29005 0.30821 Eigenvalues --- 0.31210 0.31813 0.33045 0.34378 0.34439 Eigenvalues --- 0.34555 0.34667 0.34739 0.34873 0.35181 Eigenvalues --- 0.35344 0.35436 0.35474 0.35538 0.35627 Eigenvalues --- 0.35674 0.35703 0.35726 0.35980 0.36167 Eigenvalues --- 0.36260 0.40802 0.41258 0.41371 0.41809 Eigenvalues --- 0.42310 0.42649 0.44095 0.44385 0.45365 Eigenvalues --- 0.45742 0.46251 0.46379 0.46866 0.47131 Eigenvalues --- 0.47200 0.48401 0.49058 0.49675 0.50870 Eigenvalues --- 0.51238 0.53157 0.53714 0.55302 0.59571 Eigenvalues --- 0.62108 0.63790 1.25652 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.06029001D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.42370052D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002516 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 -0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 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A3 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 -0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.04060 A41 2.16133 -0.00000 0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 -0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 0.00000 0.00000 0.00000 0.00000 2.20724 A48 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A49 2.11148 -0.00000 0.00000 0.00000 0.00000 2.11148 A50 2.12536 0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A55 2.14359 0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A59 2.25221 0.00000 0.00000 0.00000 0.00000 2.25222 A60 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 -0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08916 -0.00000 0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 -0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 -0.00000 0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A73 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A74 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A75 2.09266 -0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A77 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A78 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A79 2.09860 0.00000 0.00000 -0.00000 -0.00000 2.09860 A80 2.09236 0.00000 0.00000 0.00000 0.00000 2.09236 A81 2.08924 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A82 2.09637 0.00000 0.00000 -0.00000 -0.00000 2.09637 A83 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00675 D2 3.11220 0.00000 0.00000 0.00000 0.00000 3.11220 D3 -0.00333 0.00000 0.00000 0.00000 0.00000 -0.00332 D4 3.13703 -0.00000 0.00000 0.00000 0.00000 3.13704 D5 -2.79976 0.00000 0.00000 -0.00000 -0.00000 -2.79976 D6 -0.72222 0.00000 0.00000 -0.00000 -0.00000 -0.72222 D7 1.40197 0.00000 0.00000 -0.00000 -0.00000 1.40197 D8 3.12296 0.00000 0.00000 0.00000 0.00000 3.12296 D9 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D10 -0.98722 0.00000 0.00000 0.00000 0.00000 -0.98722 D11 1.10410 0.00000 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-3.10301 0.00000 0.00000 0.00000 0.00000 -3.10301 D49 0.04284 0.00000 0.00000 0.00000 0.00000 0.04284 D50 1.12294 -0.00000 0.00000 0.00000 0.00000 1.12294 D51 -2.01439 -0.00000 0.00000 0.00000 0.00000 -2.01439 D52 -0.99302 0.00000 0.00000 0.00000 0.00000 -0.99302 D53 2.15283 0.00000 0.00000 0.00000 0.00000 2.15283 D54 1.12852 -0.00000 0.00000 0.00000 0.00000 1.12852 D55 -0.97684 -0.00000 0.00000 0.00000 0.00000 -0.97684 D56 -3.06307 -0.00000 0.00000 0.00000 0.00000 -3.06307 D57 -1.08223 0.00000 0.00000 0.00000 0.00000 -1.08223 D58 3.09560 0.00000 0.00000 0.00000 0.00000 3.09560 D59 1.00937 0.00000 0.00000 0.00000 0.00000 1.00937 D60 -3.12120 0.00000 0.00000 0.00000 0.00000 -3.12120 D61 1.05662 -0.00000 0.00000 0.00000 0.00000 1.05663 D62 -1.02960 0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96069 0.00000 0.00000 0.00000 0.00000 1.96069 D64 -1.22187 0.00000 0.00000 0.00000 0.00000 -1.22186 D65 -2.13111 0.00000 0.00000 0.00000 0.00000 -2.13111 D66 0.96952 0.00000 0.00000 0.00000 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-0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 -0.00000 0.00000 -0.00001 -0.00001 -3.14064 D87 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D88 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09575 -0.00000 0.00000 -0.00004 -0.00004 -3.09580 D90 0.04634 -0.00000 0.00000 -0.00004 -0.00004 0.04630 D91 0.04696 -0.00000 0.00000 -0.00005 -0.00005 0.04691 D92 -3.09413 -0.00000 0.00000 -0.00005 -0.00005 -3.09418 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 0.00000 -0.00000 -0.00000 -3.13941 D102 0.00553 0.00000 0.00000 -0.00001 -0.00001 0.00553 D103 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 0.00000 -0.00001 -0.00001 -3.13656 D105 3.13987 -0.00000 0.00000 0.00000 0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D108 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 0.00000 0.00000 0.00000 0.00000 3.13730 D112 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 -0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000165 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-2.077410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764627 -1.778972 2.571624 2 9 0 -3.577950 -1.141539 1.742133 3 9 0 -7.049226 -1.128218 -1.422028 4 8 0 -0.882562 0.275589 -1.278997 5 7 0 -2.123223 2.064598 0.713501 6 7 0 1.551768 -1.020311 0.239901 7 7 0 -1.800102 2.771369 -0.406068 8 7 0 -3.448394 3.818609 0.736239 9 7 0 8.669035 0.995237 -1.657402 10 6 0 -1.573941 -0.217077 -0.145681 11 6 0 -0.893069 -1.575055 0.259502 12 6 0 -1.444152 0.809577 1.015621 13 6 0 -3.058589 -0.466743 -0.481634 14 6 0 -0.817745 -2.545982 -0.933357 15 6 0 0.480079 -1.401032 0.869796 16 6 0 -3.987631 -0.912017 0.464217 17 6 0 -3.547645 -0.258103 -1.777350 18 6 0 2.666311 -0.991908 1.061873 19 6 0 -5.326999 -1.141927 0.182982 20 6 0 -4.884464 -0.474656 -2.111949 21 6 0 -3.106100 2.705550 1.374918 22 6 0 2.426608 -1.372712 2.361089 23 6 0 -5.751809 -0.913168 -1.120124 24 6 0 3.961477 -0.571615 0.496730 25 6 0 -2.626074 3.808182 -0.345791 26 6 0 5.140284 -0.573697 1.265540 27 6 0 4.034179 -0.154753 -0.844860 28 6 0 6.350447 -0.172403 0.718036 29 6 0 5.239583 0.248515 -1.403889 30 6 0 6.409265 0.243002 -0.624703 31 6 0 7.655322 0.657664 -1.194231 32 1 0 -1.532360 -2.017118 1.027972 33 1 0 -0.385847 1.023947 1.176975 34 1 0 -1.875797 0.421019 1.936866 35 1 0 -0.169073 -2.144312 -1.712805 36 1 0 -1.810879 -2.717458 -1.355368 37 1 0 -0.414380 -3.507620 -0.605160 38 1 0 -1.073541 1.232831 -1.346118 39 1 0 -2.850977 0.076239 -2.536224 40 1 0 -6.007231 -1.485308 0.952569 41 1 0 -5.250239 -0.309626 -3.118746 42 1 0 -3.528011 2.336151 2.298751 43 1 0 3.116159 -1.435549 3.189716 44 1 0 -2.627403 4.577373 -1.105619 45 1 0 5.118929 -0.893790 2.301335 46 1 0 3.130209 -0.150754 -1.441478 47 1 0 7.251147 -0.179544 1.321784 48 1 0 5.281583 0.568329 -2.439312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466806 0.000000 3 F 8.799377 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154157 3.667919 6.246604 2.951244 0.000000 6 N 2.575284 5.346532 8.760750 3.148392 4.821465 7 N 6.012495 4.804826 6.617571 2.798714 1.362852 8 N 7.242314 5.062773 6.488082 4.816395 2.198443 9 N 9.384059 12.888417 15.862792 9.586140 11.101241 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741716 2.981236 6.412023 2.421941 1.458592 13 C 5.065700 2.381223 4.152959 2.433504 2.951431 14 C 3.921364 4.092608 6.409384 2.843402 5.066938 15 C 1.766359 4.158835 7.875107 3.047157 4.337304 16 C 5.270365 1.361466 3.602502 3.753753 3.521136 17 C 6.310493 3.628793 3.625523 2.763305 3.691647 18 C 2.552493 6.282988 10.028958 4.436296 5.692383 19 C 6.574143 2.343102 2.354211 4.888738 4.563708 20 C 7.453143 4.123792 2.364176 4.155947 4.696322 21 C 6.043640 3.893274 6.170003 4.229905 1.346974 22 C 1.723820 6.040800 10.206037 5.188230 5.935538 23 C 7.539400 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662820 11.190488 5.228354 6.634771 25 C 7.157126 5.455752 6.714954 4.048446 2.101200 26 C 4.722808 8.749697 12.494586 6.593227 7.747509 27 C 5.000042 8.100049 11.141033 4.954595 6.728121 28 C 6.100675 10.028014 13.603113 7.516998 8.763976 29 C 6.319860 9.464597 12.365700 6.123479 7.873526 30 C 6.794617 10.356801 13.551640 7.321196 8.826798 31 C 8.221954 11.749288 14.814351 8.546849 10.061752 32 H 2.777719 2.336901 6.101513 3.316753 4.136232 33 H 3.335415 3.898494 7.469086 2.615065 2.077556 34 H 3.494957 2.318800 6.359770 3.368894 2.063781 35 H 4.400182 4.956066 6.960855 2.559917 5.236467 36 H 4.789077 3.898792 5.474523 3.134635 5.219755 37 H 3.803977 4.595248 7.095773 3.871166 5.975669 38 H 5.272430 4.631089 6.425661 0.978411 2.456766 39 H 6.527213 4.507307 4.507487 2.344145 3.878649 40 H 6.968905 2.577400 2.617629 5.860279 5.267305 41 H 8.409394 5.207377 2.604860 4.775328 5.486464 42 H 5.952767 3.522306 6.184255 4.903529 2.135459 43 H 2.455540 6.855147 11.166812 6.235957 6.770066 44 H 8.088950 6.459038 7.225399 4.645414 3.142838 45 H 4.451578 8.718360 12.727230 7.085487 7.982609 46 H 4.934781 7.491091 10.226275 4.038626 6.095102 47 H 6.796706 10.879865 14.592092 8.551517 9.658416 48 H 7.142981 9.944820 12.488474 6.279228 8.185976 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975896 2.262398 0.000000 9 N 7.636601 10.692208 12.670163 0.000000 10 C 3.250218 3.008282 4.536311 10.424662 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595243 2.448781 3.626198 10.462126 1.555470 13 C 4.699196 3.474891 4.472069 11.876741 1.542523 14 C 3.052671 5.432981 7.086317 10.152018 2.572171 15 C 1.300090 4.923005 6.534171 8.898755 2.579136 16 C 5.544997 4.371500 4.769025 12.974208 2.584728 17 C 5.536631 3.756597 4.790362 12.281389 2.561159 18 C 1.385154 6.022122 7.786959 6.883015 4.476414 19 C 6.880078 5.300930 5.333120 14.277376 3.879280 20 C 6.874156 4.791659 5.348514 13.640547 3.859031 21 C 6.071741 2.209496 1.328148 12.279004 3.633384 22 C 2.321416 6.534190 8.006597 7.792518 4.860430 23 C 7.429898 5.449924 5.580459 14.556490 4.346108 24 C 2.464546 6.722082 8.616126 5.408919 5.583838 25 C 6.411844 1.326968 1.359084 11.713772 4.165302 26 C 3.758836 7.883699 9.661155 4.843265 6.870193 27 C 2.843987 6.541679 8.618375 4.844026 5.651880 28 C 4.896415 8.738470 10.580444 3.518798 7.971445 29 C 4.232251 7.544376 9.633622 3.518949 6.944349 30 C 5.093013 8.592680 10.574052 2.595936 8.010788 31 C 6.490432 9.720803 11.705161 1.164516 9.329734 32 H 3.335644 5.005772 6.149147 10.970595 2.149264 33 H 2.968409 2.749477 4.169362 9.488171 2.168208 34 H 4.087216 3.319520 3.931689 11.155356 2.198928 35 H 2.835089 5.341510 7.232440 9.379338 2.853728 36 H 4.090549 5.570324 7.055243 11.122227 2.787721 37 H 3.281245 6.433161 8.042277 10.192711 3.519002 38 H 3.805831 1.943884 4.081959 9.750443 1.947738 39 H 5.319159 3.592441 5.007121 11.589977 2.726087 40 H 7.606746 6.137191 5.892875 15.111513 4.740107 41 H 7.619244 5.362331 5.928734 14.056472 4.728937 42 H 6.427196 3.239001 2.155334 12.892522 4.038887 43 H 3.364692 7.402530 8.758943 7.761295 5.882736 44 H 7.114068 2.106050 2.154574 11.863628 5.001801 45 H 4.121912 8.284709 9.902285 5.642984 7.158236 46 H 2.464679 5.823989 7.986008 5.660257 4.879808 47 H 5.861764 9.675664 11.437144 3.502294 8.946343 48 H 4.859370 7.690106 9.841795 3.502637 7.271576 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934403 3.901465 2.499324 0.000000 16 C 3.171410 3.120452 1.398578 3.830304 4.512656 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488139 5.952537 4.305199 2.232462 19 C 4.455692 4.424721 2.458307 4.852933 5.853290 20 C 4.771362 4.823557 2.447817 4.713563 6.207036 21 C 4.946235 2.546739 3.675933 6.176026 5.475385 22 C 3.934193 4.642785 6.244137 4.770301 2.452292 23 C 5.093997 5.107363 2.803640 5.200572 6.560047 24 C 4.962841 5.603371 7.088690 5.365095 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198079 6.732809 8.383650 6.650051 4.749591 27 C 5.245441 5.865444 7.108912 5.409897 4.138223 28 C 7.392308 7.861845 9.489774 7.729421 5.999482 29 C 6.610727 7.130297 8.379846 6.687439 5.526620 30 C 7.577021 8.042875 9.495498 7.752637 6.331795 31 C 8.953958 9.365199 10.796295 9.062244 7.744840 32 H 1.093004 2.828098 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593204 34 H 2.786327 1.089031 2.834830 4.261543 3.163647 35 H 2.176745 4.218482 3.560804 1.090713 2.764722 36 H 2.180657 4.265684 2.717704 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809886 3.776406 39 H 3.791604 3.890057 2.135245 3.685004 4.987909 40 H 5.161690 5.108048 3.433496 5.622500 6.488385 41 H 5.656748 5.729913 3.432546 5.424410 7.066554 42 H 5.137994 2.884322 3.975816 6.451921 5.663323 43 H 4.967849 5.528446 7.248787 5.805893 3.511715 44 H 6.536347 4.482859 5.100821 7.351647 7.021398 45 H 6.385713 6.901344 8.648647 6.959675 4.881140 46 H 4.594425 5.280564 6.270756 4.645605 3.732074 47 H 8.330916 8.756730 10.470218 8.705901 6.895193 48 H 7.071352 7.565069 8.629157 7.012035 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681207 6.871165 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349138 6.862210 4.599585 5.043267 22 C 6.704688 7.352601 1.374930 8.057037 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956460 7.852175 1.474276 9.311256 9.223085 25 C 4.978979 4.408325 7.282288 5.663760 5.153867 26 C 9.169265 9.210804 2.517325 10.538446 10.578886 27 C 8.163123 7.639652 2.491490 9.469036 9.013881 28 C 10.367609 10.208160 3.789811 11.729834 11.589797 29 C 9.485681 8.809740 3.773640 10.775164 10.174510 30 C 10.517380 10.035924 4.287102 11.845264 11.413819 31 C 11.864768 11.255449 5.718507 13.178616 12.624207 32 H 2.750896 3.876254 4.322157 3.984879 4.845090 33 H 4.150763 4.513165 3.659588 5.485802 5.770649 34 H 2.899229 4.129369 4.836603 4.174890 5.123204 35 H 4.565015 3.869974 4.131134 5.585963 5.018165 36 H 3.362849 3.040206 5.372691 4.148725 3.879369 37 H 4.544100 4.663769 4.312594 5.509219 5.608113 38 H 4.045937 2.920623 4.973366 5.105832 4.245603 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688251 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758639 4.831681 7.139710 4.450827 5.403229 43 H 7.626682 8.394308 2.219661 8.967362 9.645773 44 H 5.869242 4.967886 7.983628 6.454355 5.624057 45 H 9.290037 9.599442 2.749769 10.661445 10.941692 46 H 7.407756 6.687157 2.681326 8.668660 8.049188 47 H 11.295224 11.234978 4.663498 12.666208 12.615493 48 H 9.825489 8.892494 4.640288 11.060895 10.224651 21 22 23 24 25 21 C 0.000000 22 C 6.943746 0.000000 23 C 5.130315 8.900367 0.000000 24 C 7.839750 2.544290 9.852858 0.000000 25 C 2.099300 7.726477 5.714976 7.955394 0.000000 26 C 8.875150 3.033594 11.155462 1.407359 9.061654 27 C 8.005769 3.787587 9.819191 1.406742 7.766137 28 C 9.906583 4.420053 12.263448 2.432184 9.876978 29 C 9.132865 4.971545 11.056253 2.432801 8.698239 30 C 10.030194 5.233263 12.225951 2.812984 9.717286 31 C 11.251781 6.640946 13.499043 4.244404 10.786692 32 H 4.990052 4.226806 4.861766 5.705606 6.084205 33 H 3.204177 3.880206 6.150010 4.680574 3.884507 34 H 2.654903 4.680612 5.113581 6.093693 4.152868 35 H 6.456107 4.891783 5.747514 4.941343 6.583142 36 H 6.208146 5.794540 4.340706 6.430786 6.653403 37 H 7.054754 4.629005 5.956888 5.383532 7.647210 38 H 3.701923 5.725668 5.151948 5.657166 3.169139 39 H 4.719682 7.344116 3.376254 7.485189 4.333126 40 H 5.114511 8.551389 2.165327 10.020866 6.413968 41 H 5.820793 9.491719 2.147167 9.899294 5.615324 42 H 1.080709 7.015485 5.214600 8.233760 3.158159 43 H 7.691469 1.079838 9.873624 2.951799 8.542234 44 H 3.144191 8.541932 6.317290 8.514279 1.081201 45 H 9.025774 2.735238 11.396477 2.167969 9.439326 46 H 7.414993 4.055583 8.920470 2.150531 7.071669 47 H 10.751705 5.077399 13.250584 3.414141 10.781570 48 H 9.458820 5.912898 11.210299 3.415039 8.798324 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831111 6.161352 8.101708 7.543623 8.420741 33 H 5.753124 5.001378 6.857079 6.237597 7.073151 34 H 7.117973 6.557236 8.337193 7.862509 8.673845 35 H 6.287022 4.730645 7.231981 5.922382 7.082215 36 H 7.731982 6.402561 8.796792 7.649076 8.767495 37 H 6.554519 5.575738 7.657506 6.834751 7.786507 38 H 6.978247 5.316526 7.832688 6.389660 7.582387 39 H 8.873335 7.093620 9.763105 8.171231 9.456945 40 H 11.189105 10.287421 12.429437 11.621095 12.635039 41 H 11.280722 9.560072 12.219478 10.643713 11.936067 42 H 9.201852 8.560000 10.313846 9.743637 10.567748 43 H 2.922726 4.331397 4.262084 5.333498 5.311485 44 H 9.617322 8.175431 10.319296 8.984289 10.033913 45 H 1.084337 3.409018 2.131635 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391494 3.253424 0.000000 34 H 10.035039 2.624605 1.777895 0.000000 35 H 8.327133 3.063754 4.293679 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548963 1.775327 37 H 9.100367 2.477619 4.869488 4.902229 1.773601 38 H 8.749111 4.050800 2.623462 3.475721 3.515339 39 H 10.607607 4.338708 4.556629 4.591120 3.577914 40 H 13.995229 4.506992 6.160087 4.655283 6.451557 41 H 13.084071 5.825241 6.625251 6.122084 5.582203 42 H 11.835758 4.954639 3.585172 2.555092 6.888366 43 H 6.648649 5.159465 4.729090 5.471390 5.943888 44 H 11.004836 7.017024 4.781385 5.205468 7.182833 45 H 4.589039 6.864617 5.936704 7.126553 6.755745 46 H 4.603403 5.596521 4.538598 6.066320 3.864344 47 H 2.682276 8.978474 7.732596 9.167340 8.254011 48 H 2.681948 8.070712 6.738314 8.390514 6.131548 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018524 4.843076 0.000000 39 H 3.206395 4.744476 2.431735 0.000000 40 H 4.945112 6.147865 6.083874 4.957019 0.000000 41 H 4.553719 6.319083 4.792305 2.498936 4.304749 42 H 6.468392 7.230287 4.530652 5.379829 4.749977 43 H 6.824719 5.582049 6.726635 8.407057 9.393803 44 H 7.344634 8.397323 3.695712 4.728300 7.239853 45 H 8.044842 6.774757 7.494872 9.373491 11.223212 46 H 5.568639 4.952988 4.426615 6.084783 9.539670 47 H 9.784093 8.576101 8.855108 10.816772 13.327637 48 H 7.891409 7.240267 6.482610 8.148010 11.964931 41 42 43 44 45 41 H 0.000000 42 H 6.270206 0.000000 43 H 10.538549 7.691848 0.000000 44 H 5.900399 4.174195 9.359147 0.000000 45 H 11.714870 9.230498 2.256947 10.077034 0.000000 46 H 8.548122 8.031557 4.806127 7.457753 4.302994 47 H 13.267249 11.111860 4.707955 11.229706 2.452758 48 H 10.590170 10.157921 6.355355 8.966784 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367505453 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 4.22D-15 for 1128. Iteration 1 A*A^-1 deviation from orthogonality is 4.80D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1128. Iteration 1 A^-1*A deviation from orthogonality is 2.80D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000668 -0.000003444 -0.000002477 2 9 0.000000432 -0.000002917 -0.000000818 3 9 -0.000000095 0.000000857 -0.000000223 4 8 -0.000000286 0.000001578 0.000000658 5 7 -0.000000204 -0.000001282 0.000003232 6 7 0.000000095 -0.000000164 -0.000001482 7 7 -0.000000488 0.000000287 0.000004286 8 7 -0.000000461 -0.000001495 0.000005882 9 7 -0.000000392 0.000003544 0.000000005 10 6 0.000000012 -0.000000067 0.000000128 11 6 0.000000299 -0.000000496 -0.000001858 12 6 0.000000048 -0.000001579 0.000001434 13 6 -0.000000025 0.000000180 -0.000000075 14 6 0.000000218 0.000001108 -0.000003200 15 6 0.000000345 -0.000001055 -0.000001866 16 6 0.000000232 -0.000001252 -0.000000409 17 6 -0.000000272 0.000001873 0.000000384 18 6 0.000000322 -0.000001094 -0.000001673 19 6 0.000000151 -0.000001066 -0.000000544 20 6 -0.000000300 0.000002107 0.000000319 21 6 -0.000000143 -0.000002399 0.000004314 22 6 0.000000603 -0.000002807 -0.000002076 23 6 -0.000000032 0.000000636 -0.000000165 24 6 0.000000184 -0.000000106 -0.000001315 25 6 -0.000000653 -0.000000002 0.000005704 26 6 0.000000369 -0.000000956 -0.000001531 27 6 -0.000000100 0.000001772 -0.000000824 28 6 0.000000126 0.000000004 -0.000001382 29 6 -0.000000106 0.000002682 -0.000000281 30 6 -0.000000062 0.000001812 -0.000000657 31 6 -0.000000623 0.000002652 -0.000000127 32 1 0.000000480 -0.000001651 -0.000002347 33 1 0.000000023 -0.000001677 0.000001584 34 1 0.000000240 -0.000002937 0.000001007 35 1 0.000000018 0.000002286 -0.000002744 36 1 0.000000168 0.000001548 -0.000003264 37 1 0.000000410 0.000000735 -0.000004571 38 1 -0.000000424 0.000001652 0.000001983 39 1 -0.000000440 0.000003000 0.000000728 40 1 0.000000373 -0.000002216 -0.000000875 41 1 -0.000000491 0.000003426 0.000000594 42 1 -0.000000000 -0.000003668 0.000003914 43 1 0.000000789 -0.000003861 -0.000002343 44 1 -0.000000889 0.000001111 0.000006775 45 1 0.000000459 -0.000002424 -0.000001908 46 1 -0.000000256 0.000002424 -0.000000604 47 1 0.000000209 -0.000000752 -0.000001335 48 1 -0.000000531 0.000004091 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006775 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000039 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 86 DE= -4.00D-11 DEPred=-2.08D-12 R= 1.93D+01 Trust test= 1.93D+01 RLast= 9.20D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00051 0.00238 0.00291 0.00295 0.00533 Eigenvalues --- 0.00704 0.00965 0.01421 0.01446 0.01480 Eigenvalues --- 0.01737 0.01764 0.01963 0.02008 0.02029 Eigenvalues --- 0.02081 0.02090 0.02106 0.02124 0.02132 Eigenvalues --- 0.02146 0.02150 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02269 0.02405 Eigenvalues --- 0.02445 0.02681 0.02920 0.03784 0.04521 Eigenvalues --- 0.04803 0.04906 0.05326 0.05502 0.05588 Eigenvalues --- 0.05623 0.05837 0.05970 0.06606 0.07251 Eigenvalues --- 0.07917 0.08294 0.08412 0.09414 0.12564 Eigenvalues --- 0.14098 0.14820 0.15650 0.15985 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16016 0.16042 Eigenvalues --- 0.16062 0.16084 0.16152 0.16347 0.17298 Eigenvalues --- 0.17787 0.18812 0.19386 0.20278 0.21974 Eigenvalues --- 0.22449 0.22757 0.22991 0.23986 0.23997 Eigenvalues --- 0.24211 0.24426 0.24905 0.24990 0.25023 Eigenvalues --- 0.25112 0.25611 0.25800 0.26168 0.26477 Eigenvalues --- 0.27561 0.28652 0.28681 0.28997 0.30818 Eigenvalues --- 0.31050 0.31769 0.33110 0.34363 0.34440 Eigenvalues --- 0.34555 0.34666 0.34737 0.34858 0.35182 Eigenvalues --- 0.35316 0.35436 0.35469 0.35539 0.35623 Eigenvalues --- 0.35671 0.35697 0.35717 0.35978 0.36165 Eigenvalues --- 0.36250 0.40696 0.41164 0.41373 0.41821 Eigenvalues --- 0.42315 0.42637 0.44097 0.44320 0.45323 Eigenvalues --- 0.45694 0.46212 0.46373 0.46860 0.47126 Eigenvalues --- 0.47185 0.48360 0.49064 0.49633 0.50633 Eigenvalues --- 0.51242 0.53123 0.53707 0.55318 0.59572 Eigenvalues --- 0.62120 0.63756 1.25497 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-2.40691651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14469 0.85531 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 -0.00000 0.00000 -0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 -0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 -0.00000 2.65952 R41 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 0.00000 -0.00000 0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 0.00000 0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 -0.00000 0.00000 0.00000 2.04941 R51 2.70499 -0.00000 -0.00000 0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 -0.00000 0.00000 1.55801 A2 1.87548 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 -0.00000 0.00000 0.00000 1.90669 A5 2.27502 0.00000 0.00000 -0.00000 0.00000 2.27502 A6 1.96251 0.00000 -0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 -0.00000 -0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 -0.00000 0.00000 0.00000 1.87060 A10 1.90409 -0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 -0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 -0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 -0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 -0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 0.00000 0.00000 -0.00000 0.00000 1.88910 A23 1.87306 0.00000 -0.00000 0.00000 -0.00000 1.87306 A24 1.89739 0.00000 -0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 -0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14550 0.00000 0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 -0.00000 -0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 -0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91783 0.00000 0.00000 -0.00000 0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 -0.00000 0.00000 0.00000 1.89551 A35 1.88943 -0.00000 -0.00000 0.00000 0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 -0.00000 0.00000 2.10636 A38 2.19751 -0.00000 -0.00000 0.00000 -0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 A41 2.16133 -0.00000 0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 0.00000 -0.00000 0.00000 -0.00000 2.13342 A43 2.05963 -0.00000 -0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A45 1.99850 0.00000 0.00000 -0.00000 0.00000 1.99850 A46 2.07744 0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 -0.00000 -0.00000 0.00000 -0.00000 2.20724 A48 2.04635 -0.00000 -0.00000 0.00000 -0.00000 2.04635 A49 2.11148 -0.00000 -0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 0.00000 0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 0.00000 2.07520 A74 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A75 2.09266 0.00000 -0.00000 -0.00000 -0.00000 2.09266 A76 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A77 2.09285 0.00000 -0.00000 -0.00000 -0.00000 2.09285 A78 2.09223 0.00000 0.00000 -0.00000 0.00000 2.09223 A79 2.09860 -0.00000 0.00000 0.00000 0.00000 2.09860 A80 2.09236 0.00000 -0.00000 0.00000 -0.00000 2.09236 A81 2.08924 0.00000 0.00000 -0.00000 0.00000 2.08924 A82 2.09637 -0.00000 0.00000 0.00000 0.00000 2.09637 A83 2.09757 -0.00000 -0.00000 0.00000 -0.00000 2.09757 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14131 0.00000 -0.00000 -0.00000 -0.00000 3.14131 D1 0.00675 -0.00000 0.00000 -0.00000 0.00000 0.00675 D2 3.11220 -0.00000 -0.00000 -0.00000 -0.00000 3.11220 D3 -0.00332 0.00000 -0.00000 0.00000 -0.00000 -0.00332 D4 3.13704 0.00000 -0.00000 -0.00000 -0.00000 3.13703 D5 -2.79976 -0.00000 0.00000 0.00000 0.00000 -2.79976 D6 -0.72222 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 0.000160 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.663799D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778972 2.571629 2 9 0 -3.577951 -1.141530 1.742138 3 9 0 -7.049226 -1.128222 -1.422024 4 8 0 -0.882562 0.275581 -1.279000 5 7 0 -2.123220 2.064600 0.713490 6 7 0 1.551767 -1.020312 0.239905 7 7 0 -1.800099 2.771365 -0.406082 8 7 0 -3.448389 3.818613 0.736221 9 7 0 8.669029 0.995251 -1.657399 10 6 0 -1.573941 -0.217080 -0.145681 11 6 0 -0.893070 -1.575056 0.259508 12 6 0 -1.444151 0.809580 1.015616 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817746 -2.545989 -0.933347 15 6 0 0.480078 -1.401032 0.869801 16 6 0 -3.987632 -0.912015 0.464220 17 6 0 -3.547645 -0.258112 -1.777350 18 6 0 2.666311 -0.991909 1.061876 19 6 0 -5.327000 -1.141924 0.182987 20 6 0 -4.884464 -0.474665 -2.111948 21 6 0 -3.106096 2.705557 1.374905 22 6 0 2.426609 -1.372711 2.361093 23 6 0 -5.751809 -0.913172 -1.120121 24 6 0 3.961476 -0.571615 0.496732 25 6 0 -2.626069 3.808180 -0.345810 26 6 0 5.140292 -0.573740 1.265528 27 6 0 4.034168 -0.154708 -0.844844 28 6 0 6.350453 -0.172442 0.718025 29 6 0 5.239571 0.248564 -1.403873 30 6 0 6.409262 0.243009 -0.624700 31 6 0 7.655317 0.657674 -1.194228 32 1 0 -1.532361 -2.017115 1.027980 33 1 0 -0.385845 1.023949 1.176969 34 1 0 -1.875797 0.421027 1.936863 35 1 0 -0.169073 -2.144322 -1.712796 36 1 0 -1.810880 -2.717466 -1.355358 37 1 0 -0.414382 -3.507625 -0.605146 38 1 0 -1.073539 1.232822 -1.346124 39 1 0 -2.850976 0.076226 -2.536226 40 1 0 -6.007231 -1.485301 0.952575 41 1 0 -5.250239 -0.309639 -3.118745 42 1 0 -3.528008 2.336162 2.298739 43 1 0 3.116160 -1.435545 3.189719 44 1 0 -2.627397 4.577367 -1.105641 45 1 0 5.118945 -0.893872 2.301311 46 1 0 3.130191 -0.150676 -1.441452 47 1 0 7.251161 -0.179617 1.321761 48 1 0 5.281563 0.568413 -2.439285 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664951 4.289592 6.326047 0.000000 5 N 5.154163 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346531 8.760750 3.148391 4.821462 7 N 6.012500 4.804826 6.617572 2.798714 1.362852 8 N 7.242320 5.062774 6.488084 4.816395 2.198443 9 N 9.384058 12.888413 15.862790 9.586136 11.101229 10 C 3.910523 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741722 2.981236 6.412023 2.421942 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921362 4.092609 6.409384 2.843402 5.066938 15 C 1.766359 4.158835 7.875107 3.047157 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521136 17 C 6.310494 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282988 10.028958 4.436296 5.692383 19 C 6.574144 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043646 3.893274 6.170004 4.229905 1.346974 22 C 1.723820 6.040802 10.206038 5.188233 5.935542 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662819 11.190488 5.228353 6.634768 25 C 7.157132 5.455752 6.714955 4.048446 2.101200 26 C 4.722809 8.749703 12.494589 6.593234 7.747529 27 C 5.000042 8.100040 11.141028 4.954581 6.728088 28 C 6.100675 10.028018 13.603115 7.517003 8.763990 29 C 6.319860 9.464588 12.365695 6.123465 7.873494 30 C 6.794617 10.356799 13.551638 7.321192 8.826789 31 C 8.221954 11.749285 14.814348 8.546845 10.061741 32 H 2.777719 2.336901 6.101513 3.316753 4.136232 33 H 3.335421 3.898494 7.469087 2.615065 2.077556 34 H 3.494963 2.318799 6.359769 3.368894 2.063781 35 H 4.400179 4.956067 6.960855 2.559917 5.236466 36 H 4.789075 3.898793 5.474524 3.134635 5.219755 37 H 3.803972 4.595249 7.095774 3.871166 5.975670 38 H 5.272434 4.631089 6.425661 0.978411 2.456766 39 H 6.527215 4.507307 4.507487 2.344145 3.878649 40 H 6.968907 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952774 3.522306 6.184256 4.903529 2.135459 43 H 2.455541 6.855149 11.166813 6.235959 6.770070 44 H 8.088956 6.459039 7.225401 4.645413 3.142838 45 H 4.451578 8.718372 12.727236 7.085502 7.982650 46 H 4.934780 7.491075 10.226266 4.038598 6.095044 47 H 6.796706 10.879874 14.592097 8.551527 9.658443 48 H 7.142981 9.944806 12.488464 6.279207 8.185926 6 7 8 9 10 6 N 0.000000 7 N 5.101874 0.000000 8 N 6.975893 2.262398 0.000000 9 N 7.636601 10.692194 12.670146 0.000000 10 C 3.250217 3.008282 4.536312 10.424657 0.000000 11 C 2.507061 4.489665 5.987369 10.085373 1.572216 12 C 3.595240 2.448781 3.626198 10.462117 1.555470 13 C 4.699195 3.474891 4.472070 11.876737 1.542523 14 C 3.052672 5.432981 7.086317 10.152022 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544996 4.371500 4.769026 12.974205 2.584728 17 C 5.536630 3.756598 4.790363 12.281386 2.561159 18 C 1.385154 6.022121 7.786958 6.883015 4.476414 19 C 6.880077 5.300931 5.333121 14.277372 3.879280 20 C 6.874156 4.791660 5.348516 13.640544 3.859031 21 C 6.071738 2.209496 1.328148 12.278990 3.633385 22 C 2.321416 6.534194 8.006601 7.792518 4.860432 23 C 7.429897 5.449925 5.580460 14.556487 4.346108 24 C 2.464546 6.722078 8.616122 5.408919 5.583837 25 C 6.411841 1.326968 1.359084 11.713756 4.165302 26 C 3.758835 7.883720 9.661179 4.843265 6.870200 27 C 2.843988 6.541642 8.618335 4.844026 5.651867 28 C 4.896414 8.738485 10.580461 3.518798 7.971449 29 C 4.232251 7.544340 9.633582 3.518949 6.944337 30 C 5.093013 8.592670 10.574040 2.595936 8.010784 31 C 6.490432 9.720790 11.705147 1.164516 9.329730 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968406 2.749477 4.169362 9.488162 2.168208 34 H 4.087214 3.319520 3.931689 11.155349 2.198928 35 H 2.835089 5.341510 7.232440 9.379341 2.853728 36 H 4.090549 5.570324 7.055244 11.122230 2.787721 37 H 3.281247 6.433161 8.042278 10.192718 3.519002 38 H 3.805829 1.943883 4.081958 9.750435 1.947738 39 H 5.319158 3.592441 5.007122 11.589973 2.726087 40 H 7.606745 6.137192 5.892876 15.111510 4.740107 41 H 7.619244 5.362332 5.928735 14.056469 4.728937 42 H 6.427194 3.239001 2.155334 12.892509 4.038887 43 H 3.364692 7.402533 8.758947 7.761294 5.882738 44 H 7.114064 2.106050 2.154574 11.863610 5.001801 45 H 4.121910 8.284752 9.902335 5.642984 7.158250 46 H 2.464681 5.823923 7.985940 5.660257 4.879784 47 H 5.861763 9.675693 11.437179 3.502294 8.946352 48 H 4.859371 7.690048 9.841732 3.502637 7.271557 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934403 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830305 4.512656 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488139 5.952537 4.305198 2.232462 19 C 4.455692 4.424721 2.458307 4.852933 5.853290 20 C 4.771362 4.823557 2.447817 4.713563 6.207036 21 C 4.946235 2.546739 3.675934 6.176026 5.475385 22 C 3.934193 4.642789 6.244139 4.770299 2.452292 23 C 5.093997 5.107363 2.803640 5.200572 6.560047 24 C 4.962841 5.603369 7.088689 5.365095 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732824 8.383655 6.650041 4.749590 27 C 5.245442 5.865419 7.108903 5.409910 4.138223 28 C 7.392307 7.861856 9.489777 7.729414 5.999481 29 C 6.610727 7.130274 8.379836 6.687452 5.526620 30 C 7.577020 8.042868 9.495495 7.752639 6.331795 31 C 8.953958 9.365191 10.796291 9.062247 7.744840 32 H 1.093004 2.828098 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593204 34 H 2.786327 1.089031 2.834830 4.261543 3.163647 35 H 2.176745 4.218482 3.560804 1.090713 2.764722 36 H 2.180657 4.265684 2.717704 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776406 39 H 3.791603 3.890057 2.135245 3.685004 4.987909 40 H 5.161690 5.108048 3.433496 5.622501 6.488385 41 H 5.656748 5.729913 3.432546 5.424410 7.066554 42 H 5.137994 2.884323 3.975816 6.451921 5.663323 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536347 4.482859 5.100822 7.351647 7.021398 45 H 6.385710 6.901376 8.648658 6.959656 4.881139 46 H 4.594427 5.280519 6.270738 4.645633 3.732074 47 H 8.330914 8.756751 10.470225 8.705888 6.895193 48 H 7.071353 7.565033 8.629142 7.012055 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681207 6.871165 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833181 4.349138 6.862209 4.599586 5.043267 22 C 6.704689 7.352602 1.374930 8.057038 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956460 7.852174 1.474276 9.311255 9.223084 25 C 4.978980 4.408326 7.282287 5.663761 5.153868 26 C 9.169271 9.210808 2.517325 10.538450 10.578889 27 C 8.163114 7.639643 2.491490 9.469028 9.013874 28 C 10.367612 10.208163 3.789811 11.729837 11.589800 29 C 9.485672 8.809732 3.773640 10.775156 10.174503 30 C 10.517377 10.035921 4.287102 11.845262 11.413816 31 C 11.864765 11.255446 5.718507 13.178613 12.624204 32 H 2.750896 3.876253 4.322157 3.984879 4.845090 33 H 4.150763 4.513165 3.659588 5.485802 5.770649 34 H 2.899228 4.129368 4.836603 4.174889 5.123203 35 H 4.565015 3.869975 4.131133 5.585964 5.018165 36 H 3.362850 3.040206 5.372691 4.148726 3.879368 37 H 4.544100 4.663769 4.312593 5.509220 5.608113 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688251 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758639 4.831681 7.139710 4.450828 5.403229 43 H 7.626683 8.394310 2.219661 8.967364 9.645774 44 H 5.869243 4.967887 7.983627 6.454356 5.624059 45 H 9.290047 9.599451 2.749768 10.661454 10.941699 46 H 7.407741 6.687142 2.681326 8.668648 8.049176 47 H 11.295231 11.234984 4.663498 12.666214 12.615499 48 H 9.825476 8.892481 4.640288 11.060884 10.224640 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130316 8.900368 0.000000 24 C 7.839746 2.544290 9.852857 0.000000 25 C 2.099300 7.726481 5.714978 7.955390 0.000000 26 C 8.875172 3.033594 11.155465 1.407359 9.061677 27 C 8.005734 3.787587 9.819185 1.406742 7.766097 28 C 9.906599 4.420054 12.263450 2.432184 9.876996 29 C 9.132830 4.971544 11.056246 2.432801 8.698198 30 C 10.030184 5.233262 12.225949 2.812984 9.717274 31 C 11.251768 6.640946 13.499040 4.244404 10.786677 32 H 4.990053 4.226806 4.861766 5.705606 6.084206 33 H 3.204177 3.880210 6.150010 4.680572 3.884507 34 H 2.654903 4.680616 5.113580 6.093691 4.152868 35 H 6.456107 4.891781 5.747515 4.941342 6.583142 36 H 6.208147 5.794539 4.340706 6.430786 6.653403 37 H 7.054754 4.629002 5.956888 5.383534 7.647210 38 H 3.701923 5.725671 5.151949 5.657163 3.169139 39 H 4.719683 7.344117 3.376254 7.485188 4.333127 40 H 5.114512 8.551390 2.165327 10.020866 6.413969 41 H 5.820794 9.491720 2.147166 9.899294 5.615325 42 H 1.080709 7.015489 5.214601 8.233758 3.158159 43 H 7.691473 1.079838 9.873625 2.951798 8.542237 44 H 3.144191 8.541935 6.317292 8.514274 1.081201 45 H 9.025820 2.735239 11.396484 2.167969 9.439374 46 H 7.414932 4.055582 8.920458 2.150531 7.071598 47 H 10.751736 5.077399 13.250589 3.414141 10.781604 48 H 9.458766 5.912897 11.210289 3.415039 8.798259 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753143 5.001348 6.857091 6.237570 7.073143 34 H 7.117988 6.557214 8.337204 7.862488 8.673839 35 H 6.287011 4.730660 7.231973 5.922395 7.082217 36 H 7.731973 6.402573 8.796785 7.649088 8.767497 37 H 6.554503 5.575761 7.657495 6.834772 7.786511 38 H 6.978259 5.316502 7.832697 6.389637 7.582380 39 H 8.873340 7.093611 9.763108 8.171222 9.456942 40 H 11.189109 10.287414 12.429440 11.621088 12.635037 41 H 11.280725 9.560065 12.219480 10.643707 11.936065 42 H 9.201874 8.559968 10.313862 9.743605 10.567739 43 H 2.922727 4.331396 4.262084 5.333497 5.311484 44 H 9.617346 8.175389 10.319314 8.984245 10.033900 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391486 3.253424 0.000000 34 H 10.035032 2.624605 1.777895 0.000000 35 H 8.327136 3.063753 4.293678 4.776392 0.000000 36 H 10.051190 2.499673 4.737256 4.548963 1.775327 37 H 9.100373 2.477619 4.869488 4.902229 1.773601 38 H 8.749103 4.050800 2.623462 3.475721 3.515339 39 H 10.607603 4.338708 4.556629 4.591120 3.577914 40 H 13.995226 4.506992 6.160087 4.655283 6.451558 41 H 13.084069 5.825240 6.625251 6.122084 5.582204 42 H 11.835747 4.954640 3.585172 2.555093 6.888366 43 H 6.648648 5.159466 4.729093 5.471394 5.943886 44 H 11.004819 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936741 7.126584 6.755725 46 H 4.603403 5.596524 4.538545 6.066282 3.864375 47 H 2.682276 8.978472 7.732619 9.167360 8.253998 48 H 2.681948 8.070714 6.738273 8.390482 6.131570 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018524 4.843076 0.000000 39 H 3.206394 4.744475 2.431736 0.000000 40 H 4.945113 6.147865 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468393 7.230288 4.530651 5.379830 4.749978 43 H 6.824718 5.582047 6.726637 8.407058 9.393805 44 H 7.344634 8.397323 3.695712 4.728301 7.239854 45 H 8.044824 6.774726 7.494897 9.373500 11.223220 46 H 5.568663 4.953031 4.426568 6.084766 9.539658 47 H 9.784080 8.576081 8.855125 10.816778 13.327643 48 H 7.891428 7.240300 6.482574 8.147996 11.964921 41 42 43 44 45 41 H 0.000000 42 H 6.270206 0.000000 43 H 10.538550 7.691852 0.000000 44 H 5.900400 4.174195 9.359150 0.000000 45 H 11.714876 9.230543 2.256950 10.077083 0.000000 46 H 8.548111 8.031501 4.806125 7.457680 4.302994 47 H 13.267253 11.111890 4.707956 11.229741 2.452758 48 H 10.590160 10.157871 6.355353 8.966714 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368639629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1275. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1465 483. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1649 1448. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000685 -0.000003399 -0.000002394 2 9 0.000000449 -0.000002921 -0.000000818 3 9 -0.000000066 0.000000861 -0.000000221 4 8 -0.000000258 0.000001566 0.000000673 5 7 -0.000000214 -0.000001332 0.000003361 6 7 0.000000202 -0.000000099 -0.000001517 7 7 -0.000000450 0.000000324 0.000004125 8 7 -0.000000420 -0.000001621 0.000005913 9 7 -0.000000440 0.000003527 0.000000024 10 6 -0.000000015 -0.000000050 0.000000048 11 6 0.000000285 -0.000000547 -0.000001882 12 6 0.000000060 -0.000001668 0.000001459 13 6 -0.000000001 0.000000174 0.000000038 14 6 0.000000208 0.000001142 -0.000003180 15 6 0.000000335 -0.000001115 -0.000001862 16 6 0.000000191 -0.000001246 -0.000000448 17 6 -0.000000276 0.000001872 0.000000355 18 6 0.000000300 -0.000001069 -0.000001689 19 6 0.000000186 -0.000001063 -0.000000547 20 6 -0.000000294 0.000002117 0.000000301 21 6 -0.000000274 -0.000002236 0.000004297 22 6 0.000000605 -0.000002845 -0.000002146 23 6 -0.000000081 0.000000623 -0.000000127 24 6 0.000000164 -0.000000100 -0.000001305 25 6 -0.000000684 0.000000067 0.000005760 26 6 0.000000262 -0.000000968 -0.000001517 27 6 -0.000000128 0.000001722 -0.000000731 28 6 0.000000143 -0.000000028 -0.000001194 29 6 -0.000000276 0.000002670 -0.000000421 30 6 -0.000000146 0.000001787 -0.000000618 31 6 -0.000000318 0.000002752 -0.000000256 32 1 0.000000461 -0.000001643 -0.000002347 33 1 0.000000051 -0.000001675 0.000001578 34 1 0.000000246 -0.000002927 0.000001023 35 1 0.000000021 0.000002279 -0.000002756 36 1 0.000000168 0.000001550 -0.000003261 37 1 0.000000415 0.000000737 -0.000004567 38 1 -0.000000438 0.000001654 0.000001989 39 1 -0.000000447 0.000003004 0.000000705 40 1 0.000000374 -0.000002213 -0.000000885 41 1 -0.000000485 0.000003430 0.000000588 42 1 0.000000046 -0.000003672 0.000003871 43 1 0.000000741 -0.000003881 -0.000002344 44 1 -0.000000877 0.000001082 0.000006789 45 1 0.000000493 -0.000002376 -0.000001940 46 1 -0.000000235 0.000002403 -0.000000611 47 1 0.000000236 -0.000000722 -0.000001331 48 1 -0.000000503 0.000004077 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006789 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000016 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 87 DE= 2.27D-12 DEPred=-1.66D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00239 0.00290 0.00341 0.00536 Eigenvalues --- 0.00706 0.00965 0.01419 0.01447 0.01477 Eigenvalues --- 0.01742 0.01764 0.01962 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02125 0.02132 Eigenvalues --- 0.02146 0.02150 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02269 0.02409 Eigenvalues --- 0.02445 0.02691 0.02923 0.03783 0.04716 Eigenvalues --- 0.04816 0.04950 0.05340 0.05506 0.05623 Eigenvalues --- 0.05631 0.05862 0.05978 0.06615 0.07287 Eigenvalues --- 0.07945 0.08301 0.08416 0.09416 0.12615 Eigenvalues --- 0.14230 0.14939 0.15754 0.15985 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16016 0.16043 Eigenvalues --- 0.16062 0.16089 0.16153 0.16386 0.17338 Eigenvalues --- 0.17772 0.18794 0.19536 0.20321 0.21987 Eigenvalues --- 0.22447 0.22761 0.23069 0.24008 0.24046 Eigenvalues --- 0.24236 0.24434 0.24907 0.24991 0.25056 Eigenvalues --- 0.25121 0.25623 0.25808 0.26181 0.26480 Eigenvalues --- 0.27692 0.28621 0.28753 0.29027 0.30816 Eigenvalues --- 0.31362 0.31833 0.33178 0.34396 0.34445 Eigenvalues --- 0.34555 0.34667 0.34742 0.34884 0.35182 Eigenvalues --- 0.35356 0.35437 0.35474 0.35539 0.35627 Eigenvalues --- 0.35675 0.35710 0.35726 0.35979 0.36189 Eigenvalues --- 0.36264 0.40794 0.41258 0.41397 0.41829 Eigenvalues --- 0.42313 0.42650 0.44119 0.44503 0.45395 Eigenvalues --- 0.45719 0.46277 0.46400 0.46874 0.47134 Eigenvalues --- 0.47215 0.48369 0.49068 0.49740 0.51003 Eigenvalues --- 0.51242 0.53192 0.53734 0.55331 0.59746 Eigenvalues --- 0.62146 0.63906 1.25678 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-3.93514626D-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: 0.76501 0.23499 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001056 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 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0.00012 D114 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 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 0.000011 0.000004 NO Predicted change in Energy=-2.038382D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778960 2.571631 2 9 0 -3.577952 -1.141536 1.742134 3 9 0 -7.049223 -1.128227 -1.422033 4 8 0 -0.882561 0.275589 -1.278995 5 7 0 -2.123227 2.064601 0.713498 6 7 0 1.551769 -1.020309 0.239904 7 7 0 -1.800104 2.771370 -0.406071 8 7 0 -3.448402 3.818609 0.736229 9 7 0 8.669036 0.995231 -1.657406 10 6 0 -1.573942 -0.217076 -0.145678 11 6 0 -0.893068 -1.575052 0.259508 12 6 0 -1.444155 0.809581 1.015621 13 6 0 -3.058589 -0.466744 -0.481633 14 6 0 -0.817744 -2.545983 -0.933348 15 6 0 0.480080 -1.401026 0.869801 16 6 0 -3.987632 -0.912018 0.464216 17 6 0 -3.547643 -0.258107 -1.777351 18 6 0 2.666312 -0.991904 1.061875 19 6 0 -5.326999 -1.141930 0.182980 20 6 0 -4.884461 -0.474663 -2.111952 21 6 0 -3.106108 2.705551 1.374911 22 6 0 2.426610 -1.372701 2.361094 23 6 0 -5.751806 -0.913174 -1.120127 24 6 0 3.961479 -0.571614 0.496731 25 6 0 -2.626079 3.808181 -0.345799 26 6 0 5.140293 -0.573729 1.265530 27 6 0 4.034174 -0.154723 -0.844851 28 6 0 6.350455 -0.172437 0.718025 29 6 0 5.239578 0.248543 -1.403881 30 6 0 6.409267 0.242999 -0.624705 31 6 0 7.655323 0.657659 -1.194234 32 1 0 -1.532358 -2.017113 1.027980 33 1 0 -0.385850 1.023952 1.176976 34 1 0 -1.875802 0.421025 1.936867 35 1 0 -0.169072 -2.144313 -1.712797 36 1 0 -1.810877 -2.717461 -1.355359 37 1 0 -0.414377 -3.507619 -0.605149 38 1 0 -1.073541 1.232830 -1.346117 39 1 0 -2.850974 0.076234 -2.536224 40 1 0 -6.007231 -1.485310 0.952567 41 1 0 -5.250235 -0.309635 -3.118749 42 1 0 -3.528021 2.336152 2.298743 43 1 0 3.116161 -1.435532 3.189721 44 1 0 -2.627407 4.577371 -1.105628 45 1 0 5.118942 -0.893849 2.301317 46 1 0 3.130199 -0.150699 -1.441461 47 1 0 7.251160 -0.179603 1.321764 48 1 0 5.281572 0.568381 -2.439296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664947 4.289592 6.326047 0.000000 5 N 5.154156 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346535 8.760750 3.148392 4.821468 7 N 6.012493 4.804827 6.617573 2.798715 1.362852 8 N 7.242314 5.062772 6.488080 4.816394 2.198443 9 N 9.384058 12.888420 15.862791 9.586141 11.101247 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868653 12 C 3.741716 2.981236 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921365 4.092606 6.409382 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282992 10.028958 4.436295 5.692387 19 C 6.574145 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043640 3.893273 6.170000 4.229904 1.346974 22 C 1.723820 6.040804 10.206039 5.188229 5.935540 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662824 11.190488 5.228353 6.634777 25 C 7.157125 5.455752 6.714954 4.048446 2.101200 26 C 4.722808 8.749706 12.494589 6.593233 7.747531 27 C 5.000042 8.100047 11.141029 4.954587 6.728108 28 C 6.100674 10.028022 13.603115 7.517003 8.763997 29 C 6.319860 9.464596 12.365696 6.123473 7.873516 30 C 6.794617 10.356805 13.551639 7.321196 8.826804 31 C 8.221954 11.749291 14.814350 8.546850 10.061758 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335413 3.898494 7.469087 2.615065 2.077556 34 H 3.494958 2.318800 6.359770 3.368894 2.063781 35 H 4.400182 4.956065 6.960851 2.559918 5.236467 36 H 4.789078 3.898789 5.474521 3.134637 5.219755 37 H 3.803978 4.595247 7.095772 3.871166 5.975670 38 H 5.272428 4.631089 6.425661 0.978411 2.456766 39 H 6.527213 4.507307 4.507487 2.344145 3.878648 40 H 6.968908 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952769 3.522304 6.184251 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235955 6.770066 44 H 8.088948 6.459039 7.225400 4.645414 3.142838 45 H 4.451577 8.718372 12.727235 7.085497 7.982644 46 H 4.934781 7.491083 10.226268 4.038609 6.095071 47 H 6.796705 10.879876 14.592096 8.551525 9.658446 48 H 7.142981 9.944816 12.488467 6.279217 8.185954 6 7 8 9 10 6 N 0.000000 7 N 5.101879 0.000000 8 N 6.975900 2.262398 0.000000 9 N 7.636601 10.692213 12.670172 0.000000 10 C 3.250219 3.008283 4.536311 10.424663 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595246 2.448781 3.626198 10.462131 1.555470 13 C 4.699197 3.474892 4.472068 11.876742 1.542523 14 C 3.052669 5.432982 7.086316 10.152017 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544998 4.371501 4.769024 12.974210 2.584728 17 C 5.536630 3.756598 4.790359 12.281388 2.561159 18 C 1.385154 6.022124 7.786964 6.883015 4.476415 19 C 6.880078 5.300932 5.333118 14.277376 3.879280 20 C 6.874155 4.791661 5.348511 13.640545 3.859031 21 C 6.071745 2.209496 1.328148 12.279013 3.633383 22 C 2.321416 6.534190 8.006600 7.792517 4.860431 23 C 7.429897 5.449926 5.580456 14.556489 4.346108 24 C 2.464546 6.722086 8.616134 5.408919 5.583840 25 C 6.411847 1.326968 1.359084 11.713779 4.165302 26 C 3.758835 7.883720 9.661184 4.843265 6.870200 27 C 2.843988 6.541663 8.618360 4.844026 5.651875 28 C 4.896414 8.738490 10.580471 3.518798 7.971451 29 C 4.232251 7.544363 9.633610 3.518949 6.944345 30 C 5.093013 8.592685 10.574061 2.595936 8.010789 31 C 6.490432 9.720807 11.705171 1.164516 9.329735 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968413 2.749477 4.169363 9.488178 2.168208 34 H 4.087220 3.319520 3.931689 11.155363 2.198928 35 H 2.835087 5.341512 7.232439 9.379337 2.853728 36 H 4.090547 5.570326 7.055242 11.122225 2.787721 37 H 3.281243 6.433162 8.042277 10.192708 3.519002 38 H 3.805831 1.943884 4.081958 9.750445 1.947737 39 H 5.319158 3.592441 5.007118 11.589974 2.726087 40 H 7.606746 6.137193 5.892874 15.111514 4.740107 41 H 7.619243 5.362333 5.928730 14.056468 4.728937 42 H 6.427201 3.239001 2.155334 12.892532 4.038885 43 H 3.364692 7.402528 8.758945 7.761293 5.882736 44 H 7.114070 2.106050 2.154574 11.863634 5.001801 45 H 4.121910 8.284744 9.902330 5.642984 7.158247 46 H 2.464681 5.823952 7.985971 5.660257 4.879795 47 H 5.861764 9.675694 11.437185 3.502294 8.946352 48 H 4.859371 7.690079 9.841768 3.502637 7.271568 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946234 2.546739 3.675931 6.176025 5.475386 22 C 3.934193 4.642787 6.244138 4.770300 2.452292 23 C 5.093998 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603377 7.088691 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732827 8.383655 6.650041 4.749590 27 C 5.245442 5.865435 7.108907 5.409904 4.138223 28 C 7.392307 7.861862 9.489779 7.729413 5.999481 29 C 6.610727 7.130291 8.379842 6.687445 5.526620 30 C 7.577021 8.042880 9.495498 7.752635 6.331795 31 C 8.953958 9.365204 10.796295 9.062243 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809887 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137993 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528447 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021398 45 H 6.385710 6.901372 8.648656 6.959658 4.881138 46 H 4.594427 5.280541 6.270745 4.645623 3.732075 47 H 8.330914 8.756753 10.470225 8.705888 6.895192 48 H 7.071354 7.565054 8.629149 7.012046 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833178 4.349135 6.862215 4.599583 5.043264 22 C 6.704690 7.352601 1.374930 8.057039 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852174 1.474276 9.311258 9.223084 25 C 4.978979 4.408324 7.282291 5.663760 5.153867 26 C 9.169272 9.210807 2.517325 10.538451 10.578888 27 C 8.163119 7.639646 2.491490 9.469032 9.013875 28 C 10.367615 10.208162 3.789811 11.729839 11.589799 29 C 9.485678 8.809735 3.773640 10.775161 10.174505 30 C 10.517381 10.035923 4.287102 11.845265 11.413817 31 C 11.864769 11.255448 5.718507 13.178616 12.624205 32 H 2.750897 3.876255 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659593 5.485802 5.770649 34 H 2.899229 4.129368 4.836608 4.174890 5.123204 35 H 4.565013 3.869972 4.131133 5.585961 5.018162 36 H 3.362847 3.040206 5.372690 4.148722 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608112 38 H 4.045937 2.920622 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758635 4.831677 7.139717 4.450823 5.403225 43 H 7.626684 8.394308 2.219661 8.967365 9.645774 44 H 5.869243 4.967886 7.983630 6.454356 5.624058 45 H 9.290046 9.599448 2.749768 10.661453 10.941697 46 H 7.407748 6.687146 2.681326 8.668653 8.049179 47 H 11.295232 11.234983 4.663497 12.666215 12.615497 48 H 9.825483 8.892485 4.640288 11.060890 10.224643 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130312 8.900368 0.000000 24 C 7.839758 2.544290 9.852858 0.000000 25 C 2.099300 7.726478 5.714976 7.955400 0.000000 26 C 8.875177 3.033593 11.155465 1.407359 9.061680 27 C 8.005756 3.787587 9.819187 1.406742 7.766120 28 C 9.906609 4.420053 12.263451 2.432184 9.877003 29 C 9.132855 4.971544 11.056249 2.432801 8.698225 30 C 10.030203 5.233262 12.225951 2.812984 9.717293 31 C 11.251790 6.640946 13.499042 4.244404 10.786699 32 H 4.990051 4.226806 4.861768 5.705606 6.084205 33 H 3.204178 3.880208 6.150010 4.680581 3.884508 34 H 2.654903 4.680616 5.113581 6.093699 4.152868 35 H 6.456106 4.891782 5.747511 4.941340 6.583142 36 H 6.208144 5.794540 4.340704 6.430784 6.653403 37 H 7.054753 4.629004 5.956886 5.383528 7.647210 38 H 3.701922 5.725667 5.151948 5.657167 3.169139 39 H 4.719680 7.344115 3.376254 7.485187 4.333125 40 H 5.114510 8.551392 2.165327 10.020868 6.413969 41 H 5.820790 9.491719 2.147167 9.899293 5.615323 42 H 1.080709 7.015491 5.214596 8.233770 3.158159 43 H 7.691472 1.079838 9.873626 2.951798 8.542233 44 H 3.144191 8.541932 6.317291 8.514283 1.081201 45 H 9.025816 2.735238 11.396483 2.167968 9.439367 46 H 7.414961 4.055582 8.920462 2.150531 7.071630 47 H 10.751742 5.077398 13.250589 3.414141 10.781607 48 H 9.458798 5.912897 11.210293 3.415039 8.798294 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753145 5.001367 6.857098 6.237590 7.073157 34 H 7.117992 6.557229 8.337210 7.862504 8.673851 35 H 6.287011 4.730653 7.231972 5.922388 7.082213 36 H 7.731973 6.402567 8.796784 7.649082 8.767493 37 H 6.554503 5.575749 7.657492 6.834760 7.786503 38 H 6.978258 5.316514 7.832699 6.389650 7.582388 39 H 8.873338 7.093613 9.763107 8.171225 9.456943 40 H 11.189111 10.287419 12.429443 11.621093 12.635040 41 H 11.280723 9.560066 12.219479 10.643707 11.936064 42 H 9.201880 8.559990 10.313873 9.743630 10.567758 43 H 2.922726 4.331396 4.262083 5.333497 5.311483 44 H 9.617348 8.175413 10.319321 8.984273 10.033919 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391501 3.253423 0.000000 34 H 10.035045 2.624604 1.777895 0.000000 35 H 8.327131 3.063754 4.293680 4.776393 0.000000 36 H 10.051186 2.499672 4.737256 4.548962 1.775327 37 H 9.100364 2.477619 4.869489 4.902228 1.773601 38 H 8.749112 4.050800 2.623461 3.475720 3.515340 39 H 10.607604 4.338709 4.556628 4.591120 3.577913 40 H 13.995230 4.506993 6.160087 4.655284 6.451554 41 H 13.084068 5.825242 6.625251 6.122084 5.582201 42 H 11.835769 4.954637 3.585173 2.555092 6.888364 43 H 6.648647 5.159466 4.729090 5.471393 5.943888 44 H 11.004842 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864613 5.936737 7.126581 6.755728 46 H 4.603403 5.596524 4.538571 6.066301 3.864363 47 H 2.682276 8.978472 7.732622 9.167363 8.253999 48 H 2.681948 8.070714 6.738297 8.390502 6.131560 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744477 2.431735 0.000000 40 H 4.945109 6.147863 6.083874 4.957019 0.000000 41 H 4.553719 6.319083 4.792305 2.498937 4.304749 42 H 6.468388 7.230285 4.530651 5.379826 4.749974 43 H 6.824719 5.582050 6.726633 8.407055 9.393807 44 H 7.344635 8.397324 3.695712 4.728300 7.239853 45 H 8.044827 6.774730 7.494891 9.373496 11.223221 46 H 5.568654 4.953014 4.426587 6.084770 9.539663 47 H 9.784081 8.576080 8.855124 10.816776 13.327645 48 H 7.891420 7.240284 6.482592 8.148000 11.964926 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900399 4.174195 9.359145 0.000000 45 H 11.714873 9.230541 2.256948 10.077075 0.000000 46 H 8.548112 8.031528 4.806125 7.457711 4.302994 47 H 13.267251 11.111898 4.707955 11.229743 2.452758 48 H 10.590162 10.157902 6.355353 8.966751 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366726993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2785. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3275 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2785. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000699 -0.000003415 -0.000002349 2 9 0.000000462 -0.000002919 -0.000000809 3 9 -0.000000063 0.000000858 -0.000000220 4 8 -0.000000222 0.000001539 0.000000602 5 7 -0.000000408 -0.000001497 0.000003729 6 7 0.000000301 -0.000000101 -0.000001522 7 7 -0.000000244 0.000000447 0.000003663 8 7 -0.000000198 -0.000001923 0.000005935 9 7 -0.000000403 0.000003549 0.000000009 10 6 0.000000016 -0.000000095 0.000000054 11 6 0.000000180 -0.000000495 -0.000001899 12 6 0.000000143 -0.000001821 0.000001471 13 6 -0.000000035 0.000000189 0.000000082 14 6 0.000000219 0.000001123 -0.000003212 15 6 0.000000382 -0.000001111 -0.000001851 16 6 0.000000108 -0.000001260 -0.000000457 17 6 -0.000000282 0.000001861 0.000000325 18 6 0.000000228 -0.000001057 -0.000001694 19 6 0.000000241 -0.000001050 -0.000000531 20 6 -0.000000321 0.000002114 0.000000293 21 6 -0.000000461 -0.000001904 0.000004277 22 6 0.000000589 -0.000002874 -0.000002157 23 6 -0.000000076 0.000000637 -0.000000106 24 6 0.000000162 -0.000000100 -0.000001304 25 6 -0.000000906 0.000000229 0.000005940 26 6 0.000000273 -0.000000984 -0.000001500 27 6 -0.000000134 0.000001742 -0.000000769 28 6 0.000000142 -0.000000052 -0.000001159 29 6 -0.000000269 0.000002682 -0.000000401 30 6 -0.000000115 0.000001825 -0.000000675 31 6 -0.000000410 0.000002707 -0.000000215 32 1 0.000000455 -0.000001643 -0.000002343 33 1 0.000000075 -0.000001636 0.000001587 34 1 0.000000228 -0.000002920 0.000001027 35 1 0.000000022 0.000002284 -0.000002749 36 1 0.000000174 0.000001554 -0.000003248 37 1 0.000000409 0.000000750 -0.000004557 38 1 -0.000000435 0.000001687 0.000001997 39 1 -0.000000429 0.000002997 0.000000699 40 1 0.000000377 -0.000002205 -0.000000893 41 1 -0.000000491 0.000003430 0.000000574 42 1 0.000000104 -0.000003673 0.000003792 43 1 0.000000717 -0.000003886 -0.000002358 44 1 -0.000000844 0.000001019 0.000006788 45 1 0.000000531 -0.000002378 -0.000001964 46 1 -0.000000223 0.000002416 -0.000000591 47 1 0.000000243 -0.000000738 -0.000001327 48 1 -0.000000515 0.000004097 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006788 RMS 0.000001853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000492 RMS 0.000000052 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 88 DE= -1.91D-11 DEPred=-2.04D-12 R= 9.37D+00 Trust test= 9.37D+00 RLast= 2.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00042 0.00241 0.00298 0.00302 0.00534 Eigenvalues --- 0.00705 0.00965 0.01423 0.01442 0.01480 Eigenvalues --- 0.01743 0.01767 0.01960 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02125 0.02132 Eigenvalues --- 0.02146 0.02150 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02269 0.02407 Eigenvalues --- 0.02445 0.02691 0.02926 0.03787 0.04556 Eigenvalues --- 0.04809 0.04929 0.05329 0.05504 0.05601 Eigenvalues --- 0.05623 0.05841 0.05976 0.06607 0.07257 Eigenvalues --- 0.07941 0.08287 0.08413 0.09415 0.12568 Eigenvalues --- 0.14131 0.14867 0.15637 0.15985 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16016 0.16046 Eigenvalues --- 0.16066 0.16086 0.16155 0.16365 0.17282 Eigenvalues --- 0.17778 0.18864 0.19428 0.20267 0.21976 Eigenvalues --- 0.22450 0.22758 0.23023 0.23999 0.24021 Eigenvalues --- 0.24234 0.24426 0.24908 0.24987 0.25013 Eigenvalues --- 0.25112 0.25621 0.25800 0.26176 0.26487 Eigenvalues --- 0.27657 0.28679 0.28685 0.28987 0.30818 Eigenvalues --- 0.31214 0.31795 0.33194 0.34394 0.34445 Eigenvalues --- 0.34555 0.34678 0.34744 0.34877 0.35185 Eigenvalues --- 0.35335 0.35436 0.35470 0.35539 0.35625 Eigenvalues --- 0.35672 0.35698 0.35719 0.35977 0.36186 Eigenvalues --- 0.36265 0.40752 0.41221 0.41367 0.41783 Eigenvalues --- 0.42311 0.42652 0.44108 0.44530 0.45373 Eigenvalues --- 0.45689 0.46250 0.46381 0.46861 0.47142 Eigenvalues --- 0.47197 0.48306 0.49090 0.49663 0.51240 Eigenvalues --- 0.51281 0.53233 0.53711 0.55353 0.59671 Eigenvalues --- 0.62175 0.63779 1.25566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.12222955D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.35101 0.64899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 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0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 -0.00000 2.62413 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 -0.00000 0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 -0.00000 0.00000 0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 -0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 0.00000 2.65593 R50 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0.00000 0.00000 0.00000 -3.13961 D81 -0.00110 0.00000 -0.00000 0.00000 -0.00000 -0.00110 D82 -3.14132 0.00000 -0.00000 0.00000 -0.00000 -3.14132 D83 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D84 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D85 -0.00041 -0.00000 -0.00000 0.00000 -0.00000 -0.00041 D86 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D87 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D88 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D89 -3.09577 0.00000 0.00000 0.00000 0.00000 -3.09576 D90 0.04633 0.00000 0.00000 0.00000 0.00001 0.04633 D91 0.04694 0.00000 0.00001 0.00000 0.00001 0.04695 D92 -3.09415 0.00000 0.00001 0.00000 0.00001 -3.09414 D93 -3.14133 -0.00000 -0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00206 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.076846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778967 2.571629 2 9 0 -3.577950 -1.141531 1.742137 3 9 0 -7.049226 -1.128223 -1.422025 4 8 0 -0.882562 0.275584 -1.279000 5 7 0 -2.123223 2.064600 0.713493 6 7 0 1.551768 -1.020311 0.239904 7 7 0 -1.800102 2.771368 -0.406078 8 7 0 -3.448395 3.818610 0.736224 9 7 0 8.669033 0.995243 -1.657400 10 6 0 -1.573941 -0.217078 -0.145681 11 6 0 -0.893069 -1.575055 0.259507 12 6 0 -1.444151 0.809580 1.015617 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545986 -0.933349 15 6 0 0.480079 -1.401030 0.869800 16 6 0 -3.987631 -0.912015 0.464219 17 6 0 -3.547645 -0.258110 -1.777350 18 6 0 2.666311 -0.991907 1.061875 19 6 0 -5.326999 -1.141925 0.182986 20 6 0 -4.884464 -0.474665 -2.111948 21 6 0 -3.106101 2.705554 1.374907 22 6 0 2.426609 -1.372706 2.361093 23 6 0 -5.751809 -0.913172 -1.120121 24 6 0 3.961477 -0.571615 0.496732 25 6 0 -2.626074 3.808180 -0.345805 26 6 0 5.140292 -0.573736 1.265529 27 6 0 4.034171 -0.154714 -0.844847 28 6 0 6.350454 -0.172440 0.718026 29 6 0 5.239575 0.248556 -1.403875 30 6 0 6.409264 0.243005 -0.624701 31 6 0 7.655321 0.657668 -1.194229 32 1 0 -1.532360 -2.017115 1.027978 33 1 0 -0.385846 1.023951 1.176969 34 1 0 -1.875796 0.421026 1.936864 35 1 0 -0.169072 -2.144318 -1.712798 36 1 0 -1.810879 -2.717463 -1.355360 37 1 0 -0.414380 -3.507623 -0.605149 38 1 0 -1.073541 1.232825 -1.346123 39 1 0 -2.850976 0.076228 -2.536226 40 1 0 -6.007231 -1.485303 0.952574 41 1 0 -5.250239 -0.309638 -3.118746 42 1 0 -3.528012 2.336157 2.298741 43 1 0 3.116160 -1.435539 3.189720 44 1 0 -2.627403 4.577368 -1.105636 45 1 0 5.118943 -0.893863 2.301314 46 1 0 3.130195 -0.150686 -1.441456 47 1 0 7.251161 -0.179612 1.321764 48 1 0 5.281568 0.568400 -2.439289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466807 0.000000 3 F 8.799378 4.697004 0.000000 4 O 4.664950 4.289592 6.326047 0.000000 5 N 5.154159 3.667917 6.246604 2.951245 0.000000 6 N 2.575284 5.346532 8.760750 3.148393 4.821464 7 N 6.012497 4.804826 6.617572 2.798715 1.362853 8 N 7.242316 5.062771 6.488080 4.816395 2.198442 9 N 9.384058 12.888415 15.862792 9.586139 11.101236 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741718 2.981235 6.412023 2.421941 1.458593 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092609 6.409384 2.843402 5.066939 15 C 1.766359 4.158835 7.875107 3.047157 4.337304 16 C 5.270365 1.361466 3.602502 3.753753 3.521136 17 C 6.310493 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282988 10.028958 4.436297 5.692384 19 C 6.574143 2.343101 2.354211 4.888738 4.563708 20 C 7.453143 4.123792 2.364176 4.155947 4.696322 21 C 6.043642 3.893271 6.170001 4.229905 1.346974 22 C 1.723820 6.040801 10.206037 5.188232 5.935540 23 C 7.539401 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662820 11.190488 5.228354 6.634771 25 C 7.157129 5.455750 6.714953 4.048447 2.101200 26 C 4.722808 8.749703 12.494589 6.593235 7.747529 27 C 5.000042 8.100042 11.141029 4.954585 6.728096 28 C 6.100674 10.028018 13.603116 7.517005 8.763993 29 C 6.319860 9.464591 12.365697 6.123470 7.873503 30 C 6.794617 10.356800 13.551640 7.321195 8.826795 31 C 8.221954 11.749287 14.814351 8.546848 10.061748 32 H 2.777719 2.336902 6.101513 3.316753 4.136232 33 H 3.335418 3.898494 7.469087 2.615065 2.077556 34 H 3.494958 2.318799 6.359770 3.368894 2.063781 35 H 4.400181 4.956067 6.960856 2.559917 5.236467 36 H 4.789076 3.898794 5.474524 3.134635 5.219755 37 H 3.803975 4.595249 7.095774 3.871166 5.975670 38 H 5.272432 4.631089 6.425661 0.978411 2.456766 39 H 6.527214 4.507307 4.507487 2.344145 3.878649 40 H 6.968906 2.577400 2.617629 5.860279 5.267304 41 H 8.409395 5.207377 2.604860 4.775328 5.486465 42 H 5.952770 3.522302 6.184252 4.903528 2.135459 43 H 2.455541 6.855147 11.166812 6.235958 6.770067 44 H 8.088952 6.459037 7.225399 4.645414 3.142838 45 H 4.451577 8.718370 12.727235 7.085501 7.982647 46 H 4.934781 7.491078 10.226268 4.038603 6.095055 47 H 6.796705 10.879873 14.592097 8.551527 9.658444 48 H 7.142981 9.944810 12.488468 6.279212 8.185937 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975896 2.262398 0.000000 9 N 7.636601 10.692203 12.670158 0.000000 10 C 3.250218 3.008283 4.536311 10.424660 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595242 2.448781 3.626198 10.462121 1.555470 13 C 4.699196 3.474892 4.472068 11.876740 1.542523 14 C 3.052671 5.432982 7.086317 10.152020 2.572171 15 C 1.300090 4.923006 6.534171 8.898754 2.579136 16 C 5.544997 4.371500 4.769023 12.974207 2.584728 17 C 5.536631 3.756598 4.790361 12.281389 2.561159 18 C 1.385153 6.022123 7.786960 6.883015 4.476415 19 C 6.880078 5.300931 5.333117 14.277375 3.879280 20 C 6.874156 4.791661 5.348513 13.640547 3.859031 21 C 6.071741 2.209496 1.328148 12.278999 3.633384 22 C 2.321416 6.534192 8.006600 7.792517 4.860431 23 C 7.429898 5.449925 5.580457 14.556489 4.346108 24 C 2.464546 6.722082 8.616127 5.408919 5.583838 25 C 6.411844 1.326968 1.359084 11.713767 4.165302 26 C 3.758835 7.883721 9.661181 4.843265 6.870200 27 C 2.843988 6.541652 8.618346 4.844026 5.651871 28 C 4.896414 8.738488 10.580466 3.518798 7.971450 29 C 4.232251 7.544350 9.633594 3.518949 6.944340 30 C 5.093013 8.592677 10.574049 2.595936 8.010787 31 C 6.490432 9.720798 11.705157 1.164516 9.329732 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968408 2.749477 4.169363 9.488166 2.168208 34 H 4.087214 3.319520 3.931689 11.155352 2.198928 35 H 2.835089 5.341511 7.232440 9.379340 2.853728 36 H 4.090548 5.570325 7.055242 11.122228 2.787721 37 H 3.281246 6.433162 8.042277 10.192715 3.519002 38 H 3.805831 1.943884 4.081959 9.750440 1.947737 39 H 5.319159 3.592442 5.007121 11.589976 2.726087 40 H 7.606746 6.137191 5.892872 15.111512 4.740107 41 H 7.619244 5.362333 5.928733 14.056471 4.728937 42 H 6.427196 3.239001 2.155334 12.892517 4.038886 43 H 3.364692 7.402530 8.758944 7.761293 5.882737 44 H 7.114068 2.106050 2.154574 11.863622 5.001801 45 H 4.121910 8.284749 9.902333 5.642984 7.158248 46 H 2.464681 5.823936 7.985953 5.660257 4.879789 47 H 5.861763 9.675694 11.437182 3.502294 8.946352 48 H 4.859371 7.690062 9.841748 3.502637 7.271562 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934403 3.901465 2.499324 0.000000 16 C 3.171410 3.120452 1.398578 3.830305 4.512656 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488139 5.952537 4.305198 2.232462 19 C 4.455692 4.424721 2.458307 4.852934 5.853290 20 C 4.771362 4.823557 2.447817 4.713563 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475385 22 C 3.934193 4.642786 6.244138 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200572 6.560047 24 C 4.962841 5.603371 7.088690 5.365095 3.598228 25 C 5.687612 3.498859 4.298895 6.632548 6.185608 26 C 6.198078 6.732824 8.383656 6.650041 4.749590 27 C 5.245442 5.865424 7.108905 5.409908 4.138223 28 C 7.392307 7.861857 9.489778 7.729414 5.999481 29 C 6.610727 7.130279 8.379839 6.687449 5.526620 30 C 7.577021 8.042872 9.495497 7.752638 6.331795 31 C 8.953958 9.365195 10.796294 9.062246 7.744840 32 H 1.093004 2.828098 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593204 34 H 2.786327 1.089031 2.834830 4.261543 3.163646 35 H 2.176745 4.218482 3.560804 1.090713 2.764722 36 H 2.180657 4.265684 2.717704 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809886 3.776406 39 H 3.791603 3.890057 2.135245 3.685004 4.987909 40 H 5.161690 5.108048 3.433496 5.622501 6.488385 41 H 5.656748 5.729913 3.432546 5.424409 7.066554 42 H 5.137993 2.884323 3.975814 6.451920 5.663323 43 H 4.967850 5.528447 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100821 7.351648 7.021399 45 H 6.385710 6.901373 8.648657 6.959657 4.881138 46 H 4.594427 5.280527 6.270742 4.645629 3.732075 47 H 8.330914 8.756750 10.470226 8.705889 6.895192 48 H 7.071354 7.565041 8.629146 7.012052 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681207 6.871165 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833178 4.349137 6.862211 4.599583 5.043265 22 C 6.704688 7.352601 1.374930 8.057037 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956460 7.852175 1.474276 9.311256 9.223085 25 C 4.978978 4.408325 7.282290 5.663759 5.153867 26 C 9.169270 9.210808 2.517325 10.538450 10.578890 27 C 8.163117 7.639646 2.491490 9.469030 9.013876 28 C 10.367613 10.208164 3.789811 11.729837 11.589801 29 C 9.485675 8.809735 3.773640 10.775159 10.174506 30 C 10.517379 10.035924 4.287102 11.845264 11.413818 31 C 11.864767 11.255449 5.718507 13.178615 12.624206 32 H 2.750896 3.876253 4.322156 3.984879 4.845090 33 H 4.150763 4.513165 3.659589 5.485802 5.770649 34 H 2.899229 4.129369 4.836602 4.174890 5.123204 35 H 4.565016 3.869975 4.131133 5.585964 5.018165 36 H 3.362851 3.040206 5.372690 4.148727 3.879368 37 H 4.544101 4.663769 4.312593 5.509220 5.608113 38 H 4.045936 2.920623 4.973367 5.105832 4.245603 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688252 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758635 4.831679 7.139711 4.450824 5.403227 43 H 7.626682 8.394309 2.219661 8.967363 9.645774 44 H 5.869242 4.967887 7.983630 6.454354 5.624058 45 H 9.290046 9.599450 2.749768 10.661452 10.941699 46 H 7.407744 6.687146 2.681326 8.668651 8.049179 47 H 11.295231 11.234984 4.663498 12.666214 12.615499 48 H 9.825479 8.892485 4.640288 11.060888 10.224644 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130313 8.900367 0.000000 24 C 7.839750 2.544290 9.852858 0.000000 25 C 2.099300 7.726480 5.714976 7.955395 0.000000 26 C 8.875173 3.033594 11.155465 1.407359 9.061679 27 C 8.005743 3.787587 9.819187 1.406742 7.766108 28 C 9.906602 4.420053 12.263451 2.432184 9.877000 29 C 9.132840 4.971544 11.056249 2.432801 8.698211 30 C 10.030192 5.233262 12.225951 2.812984 9.717283 31 C 11.251777 6.640946 13.499042 4.244403 10.786688 32 H 4.990052 4.226806 4.861766 5.705606 6.084205 33 H 3.204178 3.880208 6.150010 4.680574 3.884508 34 H 2.654903 4.680613 5.113581 6.093692 4.152868 35 H 6.456107 4.891782 5.747515 4.941342 6.583143 36 H 6.208146 5.794540 4.340707 6.430786 6.653403 37 H 7.054753 4.629004 5.956888 5.383532 7.647210 38 H 3.701923 5.725670 5.151948 5.657166 3.169140 39 H 4.719682 7.344116 3.376254 7.485189 4.333127 40 H 5.114509 8.551389 2.165327 10.020866 6.413967 41 H 5.820793 9.491720 2.147167 9.899295 5.615325 42 H 1.080709 7.015487 5.214598 8.233761 3.158159 43 H 7.691471 1.079838 9.873624 2.951798 8.542235 44 H 3.144191 8.541934 6.317290 8.514280 1.081201 45 H 9.025817 2.735238 11.396483 2.167969 9.439372 46 H 7.414944 4.055582 8.920461 2.150531 7.071613 47 H 10.751738 5.077399 13.250589 3.414141 10.781606 48 H 9.458779 5.912897 11.210292 3.415039 8.798275 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753142 5.001354 6.857092 6.237576 7.073147 34 H 7.117987 6.557218 8.337203 7.862492 8.673842 35 H 6.287011 4.730657 7.231973 5.922393 7.082216 36 H 7.731973 6.402571 8.796785 7.649086 8.767496 37 H 6.554504 5.575757 7.657494 6.834768 7.786509 38 H 6.978260 5.316508 7.832699 6.389644 7.582385 39 H 8.873340 7.093613 9.763110 8.171226 9.456944 40 H 11.189109 10.287416 12.429441 11.621091 12.635038 41 H 11.280725 9.560068 12.219481 10.643710 11.936067 42 H 9.201874 8.559976 10.313865 9.743614 10.567746 43 H 2.922726 4.331396 4.262083 5.333496 5.311483 44 H 9.617348 8.175401 10.319319 8.984259 10.033911 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391490 3.253425 0.000000 34 H 10.035035 2.624605 1.777895 0.000000 35 H 8.327134 3.063753 4.293678 4.776392 0.000000 36 H 10.051189 2.499673 4.737256 4.548963 1.775327 37 H 9.100370 2.477619 4.869489 4.902228 1.773601 38 H 8.749109 4.050800 2.623461 3.475720 3.515340 39 H 10.607606 4.338707 4.556628 4.591121 3.577914 40 H 13.995228 4.506992 6.160087 4.655284 6.451558 41 H 13.084071 5.825240 6.625251 6.122085 5.582204 42 H 11.835754 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729091 5.471390 5.943887 44 H 11.004831 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864613 5.936738 7.126580 6.755726 46 H 4.603403 5.596524 4.538553 6.066288 3.864371 47 H 2.682276 8.978472 7.732619 9.167358 8.253998 48 H 2.681948 8.070715 6.738281 8.390488 6.131567 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018524 4.843076 0.000000 39 H 3.206394 4.744475 2.431736 0.000000 40 H 4.945114 6.147866 6.083874 4.957019 0.000000 41 H 4.553718 6.319083 4.792306 2.498937 4.304749 42 H 6.468391 7.230286 4.530651 5.379828 4.749973 43 H 6.824719 5.582049 6.726636 8.407057 9.393804 44 H 7.344634 8.397323 3.695713 4.728301 7.239851 45 H 8.044825 6.774728 7.494895 9.373499 11.223219 46 H 5.568660 4.953025 4.426577 6.084770 9.539661 47 H 9.784081 8.576081 8.855126 10.816779 13.327643 48 H 7.891426 7.240294 6.482583 8.148000 11.964924 41 42 43 44 45 41 H 0.000000 42 H 6.270204 0.000000 43 H 10.538549 7.691850 0.000000 44 H 5.900399 4.174195 9.359148 0.000000 45 H 11.714876 9.230540 2.256949 10.077081 0.000000 46 H 8.548114 8.031511 4.806125 7.457695 4.302994 47 H 13.267254 11.111891 4.707955 11.229744 2.452758 48 H 10.590164 10.157883 6.355352 8.966732 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368228164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 243. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2323 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2549 2092. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000683 -0.000003390 -0.000002453 2 9 0.000000447 -0.000002920 -0.000000830 3 9 -0.000000092 0.000000852 -0.000000225 4 8 -0.000000276 0.000001611 0.000000667 5 7 -0.000000109 -0.000001279 0.000003138 6 7 0.000000115 -0.000000130 -0.000001498 7 7 -0.000000597 0.000000184 0.000004392 8 7 -0.000000572 -0.000001359 0.000005857 9 7 -0.000000450 0.000003526 0.000000030 10 6 -0.000000011 -0.000000039 0.000000141 11 6 0.000000289 -0.000000501 -0.000001835 12 6 0.000000008 -0.000001524 0.000001475 13 6 -0.000000022 0.000000169 -0.000000033 14 6 0.000000215 0.000001123 -0.000003183 15 6 0.000000327 -0.000001126 -0.000001880 16 6 0.000000247 -0.000001248 -0.000000427 17 6 -0.000000277 0.000001861 0.000000384 18 6 0.000000352 -0.000001060 -0.000001663 19 6 0.000000164 -0.000001073 -0.000000530 20 6 -0.000000282 0.000002118 0.000000311 21 6 -0.000000056 -0.000002512 0.000004304 22 6 0.000000586 -0.000002861 -0.000002127 23 6 -0.000000049 0.000000649 -0.000000178 24 6 0.000000155 -0.000000101 -0.000001317 25 6 -0.000000543 -0.000000017 0.000005687 26 6 0.000000310 -0.000000958 -0.000001515 27 6 -0.000000130 0.000001736 -0.000000767 28 6 0.000000128 -0.000000047 -0.000001163 29 6 -0.000000295 0.000002671 -0.000000419 30 6 -0.000000166 0.000001778 -0.000000599 31 6 -0.000000275 0.000002764 -0.000000282 32 1 0.000000469 -0.000001641 -0.000002363 33 1 -0.000000003 -0.000001688 0.000001580 34 1 0.000000258 -0.000002929 0.000001007 35 1 0.000000024 0.000002281 -0.000002765 36 1 0.000000167 0.000001550 -0.000003262 37 1 0.000000412 0.000000740 -0.000004572 38 1 -0.000000410 0.000001638 0.000001957 39 1 -0.000000460 0.000002996 0.000000720 40 1 0.000000367 -0.000002217 -0.000000873 41 1 -0.000000487 0.000003429 0.000000595 42 1 -0.000000018 -0.000003684 0.000003953 43 1 0.000000746 -0.000003882 -0.000002338 44 1 -0.000000896 0.000001123 0.000006771 45 1 0.000000509 -0.000002373 -0.000001940 46 1 -0.000000231 0.000002406 -0.000000606 47 1 0.000000233 -0.000000724 -0.000001334 48 1 -0.000000505 0.000004082 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000023 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 89 DE= 2.68D-11 DEPred=-3.08D-12 R=-8.72D+00 Trust test=-8.72D+00 RLast= 1.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00036 0.00239 0.00292 0.00331 0.00531 Eigenvalues --- 0.00702 0.00964 0.01421 0.01444 0.01477 Eigenvalues --- 0.01744 0.01767 0.01963 0.02008 0.02029 Eigenvalues --- 0.02081 0.02089 0.02106 0.02125 0.02132 Eigenvalues --- 0.02146 0.02150 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02269 0.02408 Eigenvalues --- 0.02445 0.02688 0.02923 0.03782 0.04700 Eigenvalues --- 0.04814 0.04944 0.05337 0.05506 0.05622 Eigenvalues --- 0.05627 0.05861 0.05984 0.06613 0.07283 Eigenvalues --- 0.07939 0.08303 0.08416 0.09417 0.12586 Eigenvalues --- 0.14212 0.14934 0.15730 0.15986 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16016 0.16045 Eigenvalues --- 0.16060 0.16092 0.16157 0.16378 0.17333 Eigenvalues --- 0.17787 0.18823 0.19527 0.20313 0.21986 Eigenvalues --- 0.22449 0.22766 0.23053 0.24003 0.24038 Eigenvalues --- 0.24234 0.24433 0.24911 0.24992 0.25069 Eigenvalues --- 0.25121 0.25625 0.25809 0.26185 0.26486 Eigenvalues --- 0.27727 0.28625 0.28760 0.29026 0.30816 Eigenvalues --- 0.31317 0.31822 0.33154 0.34400 0.34444 Eigenvalues --- 0.34555 0.34672 0.34741 0.34880 0.35185 Eigenvalues --- 0.35359 0.35437 0.35475 0.35539 0.35626 Eigenvalues --- 0.35675 0.35710 0.35728 0.35981 0.36183 Eigenvalues --- 0.36274 0.40812 0.41260 0.41373 0.41833 Eigenvalues --- 0.42331 0.42661 0.44103 0.44453 0.45387 Eigenvalues --- 0.45715 0.46272 0.46391 0.46876 0.47134 Eigenvalues --- 0.47208 0.48367 0.49067 0.49737 0.51015 Eigenvalues --- 0.51246 0.53188 0.53717 0.55354 0.59703 Eigenvalues --- 0.62144 0.63826 1.25682 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-3.89331815D-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: 0.78241 0.21759 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 -0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 0.00000 -0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 -0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 0.00000 2.10133 A4 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 -0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 -0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 -0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 -0.00000 0.00000 1.91043 A14 1.92809 0.00000 -0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 -0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 -0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 0.00000 0.00000 -0.00000 0.00000 1.88910 A23 1.87306 0.00000 0.00000 -0.00000 0.00000 1.87306 A24 1.89739 0.00000 -0.00000 0.00000 0.00000 1.89739 A25 1.94228 0.00000 -0.00000 0.00000 0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A28 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A29 2.02766 0.00000 -0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 -0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 -0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 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1.92913 A55 2.14359 0.00000 0.00000 -0.00000 0.00000 2.14359 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A59 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A60 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A61 2.08414 0.00000 -0.00000 -0.00000 -0.00000 2.08414 A62 2.13039 -0.00000 -0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 0.00000 -0.00000 0.00000 0.00000 2.12470 A64 2.08916 -0.00000 0.00000 -0.00000 0.00000 2.08916 A65 2.06932 -0.00000 -0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 -0.00000 -0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15712 -0.00000 -0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10106 0.00000 -0.00000 0.00000 0.00000 2.10106 A71 2.07085 -0.00000 0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 0.00000 -0.00000 0.00000 0.00000 2.11165 A73 2.07520 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000010 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-4.601741D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778964 2.571631 2 9 0 -3.577952 -1.141534 1.742136 3 9 0 -7.049224 -1.128225 -1.422030 4 8 0 -0.882561 0.275586 -1.278997 5 7 0 -2.123225 2.064601 0.713495 6 7 0 1.551768 -1.020310 0.239905 7 7 0 -1.800102 2.771369 -0.406075 8 7 0 -3.448398 3.818610 0.736225 9 7 0 8.669034 0.995238 -1.657404 10 6 0 -1.573941 -0.217077 -0.145679 11 6 0 -0.893069 -1.575054 0.259509 12 6 0 -1.444154 0.809581 1.015620 13 6 0 -3.058589 -0.466744 -0.481633 14 6 0 -0.817744 -2.545985 -0.933347 15 6 0 0.480079 -1.401028 0.869802 16 6 0 -3.987632 -0.912017 0.464218 17 6 0 -3.547644 -0.258109 -1.777350 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326999 -1.141928 0.182983 20 6 0 -4.884462 -0.474664 -2.111950 21 6 0 -3.106104 2.705553 1.374908 22 6 0 2.426610 -1.372704 2.361094 23 6 0 -5.751807 -0.913173 -1.120125 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626076 3.808181 -0.345803 26 6 0 5.140293 -0.573734 1.265529 27 6 0 4.034172 -0.154716 -0.844848 28 6 0 6.350455 -0.172440 0.718024 29 6 0 5.239575 0.248552 -1.403878 30 6 0 6.409265 0.243003 -0.624703 31 6 0 7.655321 0.657664 -1.194232 32 1 0 -1.532359 -2.017114 1.027980 33 1 0 -0.385848 1.023952 1.176974 34 1 0 -1.875800 0.421026 1.936865 35 1 0 -0.169072 -2.144316 -1.712796 36 1 0 -1.810878 -2.717463 -1.355358 37 1 0 -0.414379 -3.507621 -0.605148 38 1 0 -1.073540 1.232827 -1.346120 39 1 0 -2.850974 0.076231 -2.536225 40 1 0 -6.007231 -1.485307 0.952570 41 1 0 -5.250236 -0.309637 -3.118748 42 1 0 -3.528017 2.336156 2.298741 43 1 0 3.116161 -1.435536 3.189721 44 1 0 -2.627404 4.577369 -1.105633 45 1 0 5.118944 -0.893860 2.301314 46 1 0 3.130196 -0.150689 -1.441457 47 1 0 7.251161 -0.179611 1.321762 48 1 0 5.281568 0.568395 -2.439291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154159 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148392 4.821466 7 N 6.012495 4.804827 6.617573 2.798715 1.362853 8 N 7.242316 5.062772 6.488081 4.816394 2.198443 9 N 9.384058 12.888418 15.862790 9.586139 11.101241 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741718 2.981236 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092607 6.409383 2.843403 5.066939 15 C 1.766359 4.158836 7.875108 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521136 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282990 10.028958 4.436296 5.692386 19 C 6.574145 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043642 3.893273 6.170001 4.229905 1.346974 22 C 1.723820 6.040804 10.206038 5.188230 5.935540 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662822 11.190488 5.228353 6.634774 25 C 7.157128 5.455752 6.714954 4.048446 2.101200 26 C 4.722808 8.749705 12.494589 6.593234 7.747532 27 C 5.000042 8.100044 11.141028 4.954584 6.728100 28 C 6.100674 10.028021 13.603115 7.517004 8.763996 29 C 6.319860 9.464593 12.365696 6.123470 7.873508 30 C 6.794617 10.356803 13.551639 7.321195 8.826799 31 C 8.221954 11.749289 14.814349 8.546848 10.061753 32 H 2.777719 2.336901 6.101514 3.316753 4.136232 33 H 3.335416 3.898494 7.469087 2.615065 2.077556 34 H 3.494960 2.318800 6.359770 3.368894 2.063781 35 H 4.400181 4.956066 6.960853 2.559917 5.236467 36 H 4.789077 3.898791 5.474522 3.134636 5.219755 37 H 3.803976 4.595248 7.095773 3.871166 5.975670 38 H 5.272430 4.631089 6.425661 0.978411 2.456766 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968908 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952771 3.522304 6.184252 4.903528 2.135459 43 H 2.455541 6.855150 11.166814 6.235957 6.770067 44 H 8.088951 6.459039 7.225400 4.645414 3.142838 45 H 4.451578 8.718373 12.727236 7.085499 7.982648 46 H 4.934781 7.491080 10.226267 4.038604 6.095060 47 H 6.796706 10.879876 14.592097 8.551526 9.658447 48 H 7.142981 9.944812 12.488466 6.279213 8.185943 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692206 12.670164 0.000000 10 C 3.250218 3.008282 4.536311 10.424661 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595244 2.448781 3.626198 10.462126 1.555470 13 C 4.699196 3.474892 4.472068 11.876740 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544997 4.371501 4.769024 12.974208 2.584728 17 C 5.536630 3.756598 4.790360 12.281387 2.561159 18 C 1.385153 6.022123 7.786962 6.883015 4.476415 19 C 6.880078 5.300932 5.333119 14.277375 3.879280 20 C 6.874155 4.791661 5.348512 13.640545 3.859031 21 C 6.071743 2.209496 1.328148 12.279005 3.633384 22 C 2.321416 6.534191 8.006601 7.792517 4.860431 23 C 7.429897 5.449925 5.580457 14.556488 4.346108 24 C 2.464546 6.722083 8.616130 5.408919 5.583839 25 C 6.411845 1.326968 1.359084 11.713771 4.165302 26 C 3.758835 7.883721 9.661184 4.843265 6.870200 27 C 2.843988 6.541655 8.618350 4.844026 5.651872 28 C 4.896414 8.738489 10.580469 3.518798 7.971451 29 C 4.232251 7.544354 9.633599 3.518949 6.944342 30 C 5.093013 8.592680 10.574054 2.595936 8.010788 31 C 6.490432 9.720801 11.705163 1.164516 9.329733 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968411 2.749477 4.169363 9.488172 2.168208 34 H 4.087217 3.319520 3.931689 11.155358 2.198928 35 H 2.835088 5.341511 7.232439 9.379338 2.853728 36 H 4.090548 5.570325 7.055242 11.122227 2.787721 37 H 3.281244 6.433162 8.042277 10.192711 3.519002 38 H 3.805831 1.943884 4.081958 9.750441 1.947738 39 H 5.319158 3.592441 5.007119 11.589974 2.726087 40 H 7.606746 6.137193 5.892874 15.111513 4.740107 41 H 7.619243 5.362332 5.928731 14.056468 4.728937 42 H 6.427199 3.239001 2.155334 12.892524 4.038886 43 H 3.364692 7.402529 8.758945 7.761293 5.882737 44 H 7.114068 2.106050 2.154574 11.863626 5.001801 45 H 4.121910 8.284749 9.902334 5.642984 7.158249 46 H 2.464681 5.823940 7.985958 5.660257 4.879790 47 H 5.861763 9.675695 11.437185 3.502294 8.946353 48 H 4.859371 7.690067 9.841754 3.502637 7.271563 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852932 5.853291 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642787 6.244138 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200571 6.560047 24 C 4.962841 5.603374 7.088691 5.365094 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732826 8.383656 6.650040 4.749590 27 C 5.245442 5.865429 7.108905 5.409906 4.138223 28 C 7.392307 7.861860 9.489778 7.729413 5.999481 29 C 6.610727 7.130284 8.379840 6.687448 5.526620 30 C 7.577021 8.042876 9.495497 7.752637 6.331795 31 C 8.953958 9.365200 10.796294 9.062244 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163648 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108048 3.433496 5.622499 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137993 2.884323 3.975813 6.451919 5.663324 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021398 45 H 6.385710 6.901375 8.648657 6.959656 4.881139 46 H 4.594427 5.280532 6.270742 4.645627 3.732075 47 H 8.330914 8.756753 10.470226 8.705888 6.895193 48 H 7.071354 7.565046 8.629146 7.012050 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833179 4.349136 6.862214 4.599584 5.043265 22 C 6.704690 7.352601 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852175 1.474276 9.311257 9.223084 25 C 4.978979 4.408325 7.282290 5.663760 5.153867 26 C 9.169272 9.210808 2.517325 10.538451 10.578889 27 C 8.163117 7.639645 2.491490 9.469031 9.013875 28 C 10.367614 10.208163 3.789811 11.729838 11.589799 29 C 9.485676 8.809733 3.773640 10.775159 10.174504 30 C 10.517380 10.035922 4.287102 11.845264 11.413817 31 C 11.864768 11.255447 5.718507 13.178615 12.624205 32 H 2.750896 3.876255 4.322156 3.984879 4.845091 33 H 4.150763 4.513165 3.659591 5.485802 5.770649 34 H 2.899229 4.129369 4.836606 4.174890 5.123204 35 H 4.565014 3.869973 4.131133 5.585962 5.018163 36 H 3.362848 3.040206 5.372690 4.148724 3.879368 37 H 4.544099 4.663769 4.312592 5.509219 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831678 7.139715 4.450824 5.403226 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869243 4.967886 7.983630 6.454356 5.624058 45 H 9.290047 9.599449 2.749768 10.661454 10.941698 46 H 7.407745 6.687144 2.681326 8.668651 8.049177 47 H 11.295232 11.234983 4.663498 12.666215 12.615498 48 H 9.825480 8.892483 4.640288 11.060887 10.224642 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130313 8.900368 0.000000 24 C 7.839754 2.544290 9.852857 0.000000 25 C 2.099300 7.726480 5.714976 7.955397 0.000000 26 C 8.875177 3.033594 11.155465 1.407359 9.061680 27 C 8.005748 3.787587 9.819186 1.406742 7.766112 28 C 9.906607 4.420053 12.263451 2.432184 9.877002 29 C 9.132846 4.971544 11.056248 2.432801 8.698215 30 C 10.030197 5.233262 12.225950 2.812984 9.717287 31 C 11.251783 6.640946 13.499041 4.244404 10.786691 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204178 3.880209 6.150010 4.680578 3.884508 34 H 2.654903 4.680616 5.113581 6.093696 4.152868 35 H 6.456106 4.891782 5.747513 4.941341 6.583142 36 H 6.208145 5.794540 4.340705 6.430785 6.653403 37 H 7.054753 4.629004 5.956887 5.383530 7.647210 38 H 3.701922 5.725668 5.151948 5.657166 3.169139 39 H 4.719681 7.344116 3.376254 7.485188 4.333125 40 H 5.114510 8.551391 2.165327 10.020867 6.413969 41 H 5.820791 9.491719 2.147167 9.899293 5.615324 42 H 1.080709 7.015490 5.214597 8.233766 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542235 44 H 3.144191 8.541933 6.317291 8.514281 1.081201 45 H 9.025820 2.735238 11.396484 2.167969 9.439372 46 H 7.414949 4.055582 8.920460 2.150531 7.071617 47 H 10.751742 5.077399 13.250589 3.414141 10.781608 48 H 9.458785 5.912897 11.210291 3.415039 8.798281 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753145 5.001360 6.857096 6.237582 7.073153 34 H 7.117991 6.557223 8.337208 7.862498 8.673847 35 H 6.287011 4.730656 7.231972 5.922391 7.082214 36 H 7.731972 6.402570 8.796784 7.649084 8.767495 37 H 6.554502 5.575754 7.657492 6.834764 7.786506 38 H 6.978259 5.316509 7.832699 6.389645 7.582386 39 H 8.873339 7.093612 9.763108 8.171224 9.456942 40 H 11.189111 10.287417 12.429442 11.621091 12.635039 41 H 11.280724 9.560065 12.219479 10.643707 11.936065 42 H 9.201879 8.559982 10.313870 9.743621 10.567752 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617349 8.175404 10.319320 8.984262 10.033913 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391495 3.253423 0.000000 34 H 10.035041 2.624604 1.777895 0.000000 35 H 8.327133 3.063754 4.293680 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100367 2.477619 4.869489 4.902229 1.773601 38 H 8.749109 4.050800 2.623462 3.475721 3.515340 39 H 10.607604 4.338709 4.556628 4.591120 3.577913 40 H 13.995229 4.506993 6.160087 4.655284 6.451555 41 H 13.084069 5.825242 6.625251 6.122084 5.582202 42 H 11.835761 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729091 5.471393 5.943887 44 H 11.004834 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864613 5.936740 7.126583 6.755726 46 H 4.603403 5.596524 4.538560 6.066293 3.864369 47 H 2.682276 8.978472 7.732622 9.167363 8.253998 48 H 2.681948 8.070714 6.738288 8.390494 6.131564 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206395 4.744476 2.431735 0.000000 40 H 4.945110 6.147864 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530651 5.379827 4.749974 43 H 6.824719 5.582049 6.726634 8.407056 9.393806 44 H 7.344634 8.397323 3.695712 4.728300 7.239853 45 H 8.044825 6.774727 7.494894 9.373498 11.223221 46 H 5.568658 4.953021 4.426579 6.084768 9.539661 47 H 9.784080 8.576079 8.855125 10.816777 13.327645 48 H 7.891424 7.240290 6.482585 8.147998 11.964924 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900399 4.174195 9.359147 0.000000 45 H 11.714875 9.230544 2.256949 10.077080 0.000000 46 H 8.548111 8.031517 4.806125 7.457698 4.302994 47 H 13.267252 11.111897 4.707956 11.229745 2.452758 48 H 10.590161 10.157890 6.355353 8.966736 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367441288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 413. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3159 593. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 Conv=0.99D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000677 -0.000003424 -0.000002427 2 9 0.000000462 -0.000002895 -0.000000855 3 9 -0.000000101 0.000000871 -0.000000195 4 8 -0.000000300 0.000001575 0.000000637 5 7 -0.000000164 -0.000001287 0.000003226 6 7 0.000000192 -0.000000074 -0.000001496 7 7 -0.000000597 0.000000188 0.000004193 8 7 -0.000000443 -0.000001452 0.000005901 9 7 -0.000000466 0.000003578 0.000000074 10 6 0.000000017 -0.000000051 0.000000104 11 6 0.000000270 -0.000000487 -0.000001853 12 6 0.000000033 -0.000001569 0.000001450 13 6 -0.000000037 0.000000168 -0.000000011 14 6 0.000000215 0.000001112 -0.000003195 15 6 0.000000362 -0.000001155 -0.000001862 16 6 0.000000212 -0.000001253 -0.000000403 17 6 -0.000000263 0.000001830 0.000000367 18 6 0.000000311 -0.000001058 -0.000001681 19 6 0.000000202 -0.000001028 -0.000000499 20 6 -0.000000299 0.000002102 0.000000296 21 6 -0.000000115 -0.000002381 0.000004361 22 6 0.000000597 -0.000002874 -0.000002154 23 6 -0.000000057 0.000000649 -0.000000178 24 6 0.000000159 -0.000000111 -0.000001311 25 6 -0.000000642 0.000000029 0.000005727 26 6 0.000000266 -0.000001006 -0.000001531 27 6 -0.000000142 0.000001738 -0.000000746 28 6 0.000000124 -0.000000076 -0.000001100 29 6 -0.000000348 0.000002704 -0.000000435 30 6 -0.000000196 0.000001788 -0.000000604 31 6 -0.000000188 0.000002756 -0.000000344 32 1 0.000000461 -0.000001643 -0.000002360 33 1 0.000000026 -0.000001683 0.000001574 34 1 0.000000257 -0.000002936 0.000001025 35 1 0.000000028 0.000002280 -0.000002755 36 1 0.000000166 0.000001554 -0.000003261 37 1 0.000000406 0.000000741 -0.000004563 38 1 -0.000000423 0.000001638 0.000001988 39 1 -0.000000448 0.000002977 0.000000702 40 1 0.000000367 -0.000002197 -0.000000873 41 1 -0.000000492 0.000003419 0.000000590 42 1 0.000000027 -0.000003660 0.000003915 43 1 0.000000736 -0.000003884 -0.000002342 44 1 -0.000000893 0.000001087 0.000006780 45 1 0.000000516 -0.000002394 -0.000001956 46 1 -0.000000223 0.000002417 -0.000000599 47 1 0.000000251 -0.000000732 -0.000001335 48 1 -0.000000500 0.000004109 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006780 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000364 RMS 0.000000072 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 90 Trust test= 0.00D+00 RLast= 6.12D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00049 0.00245 0.00298 0.00381 0.00567 Eigenvalues --- 0.00703 0.00966 0.01423 0.01434 0.01485 Eigenvalues --- 0.01743 0.01763 0.01963 0.02008 0.02032 Eigenvalues --- 0.02081 0.02088 0.02106 0.02126 0.02132 Eigenvalues --- 0.02146 0.02155 0.02162 0.02168 0.02192 Eigenvalues --- 0.02202 0.02228 0.02236 0.02270 0.02407 Eigenvalues --- 0.02446 0.02694 0.02933 0.03784 0.04452 Eigenvalues --- 0.04776 0.04921 0.05323 0.05502 0.05584 Eigenvalues --- 0.05623 0.05813 0.05990 0.06595 0.07251 Eigenvalues --- 0.07922 0.08282 0.08417 0.09412 0.12520 Eigenvalues --- 0.13902 0.14761 0.15539 0.15984 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16015 0.16045 Eigenvalues --- 0.16058 0.16089 0.16153 0.16341 0.17171 Eigenvalues --- 0.17760 0.18827 0.19358 0.20323 0.21953 Eigenvalues --- 0.22447 0.22722 0.22982 0.23974 0.24020 Eigenvalues --- 0.24210 0.24430 0.24901 0.24932 0.24995 Eigenvalues --- 0.25107 0.25625 0.25789 0.26182 0.26490 Eigenvalues --- 0.27511 0.28574 0.28666 0.28993 0.30825 Eigenvalues --- 0.31045 0.31774 0.33191 0.34363 0.34440 Eigenvalues --- 0.34555 0.34667 0.34743 0.34860 0.35186 Eigenvalues --- 0.35277 0.35435 0.35470 0.35539 0.35624 Eigenvalues --- 0.35672 0.35694 0.35717 0.35977 0.36181 Eigenvalues --- 0.36282 0.40735 0.41187 0.41354 0.41728 Eigenvalues --- 0.42286 0.42652 0.44114 0.44304 0.45338 Eigenvalues --- 0.45692 0.46213 0.46375 0.46860 0.47134 Eigenvalues --- 0.47187 0.48298 0.49090 0.49629 0.50760 Eigenvalues --- 0.51238 0.53150 0.53705 0.55358 0.59662 Eigenvalues --- 0.61982 0.63794 1.25516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.34953524D-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: 0.12148 0.87852 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 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D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 -0.00000 0.00000 0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 -0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? 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=-6.735894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778971 2.571628 2 9 0 -3.577950 -1.141530 1.742138 3 9 0 -7.049227 -1.128222 -1.422022 4 8 0 -0.882562 0.275582 -1.279001 5 7 0 -2.123221 2.064600 0.713491 6 7 0 1.551767 -1.020312 0.239904 7 7 0 -1.800100 2.771366 -0.406081 8 7 0 -3.448391 3.818612 0.736223 9 7 0 8.669031 0.995249 -1.657397 10 6 0 -1.573941 -0.217079 -0.145682 11 6 0 -0.893070 -1.575056 0.259507 12 6 0 -1.444150 0.809580 1.015616 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817746 -2.545987 -0.933349 15 6 0 0.480078 -1.401031 0.869800 16 6 0 -3.987631 -0.912015 0.464220 17 6 0 -3.547646 -0.258111 -1.777350 18 6 0 2.666311 -0.991908 1.061875 19 6 0 -5.327000 -1.141924 0.182988 20 6 0 -4.884465 -0.474665 -2.111947 21 6 0 -3.106097 2.705555 1.374906 22 6 0 2.426609 -1.372710 2.361092 23 6 0 -5.751809 -0.913171 -1.120119 24 6 0 3.961477 -0.571615 0.496732 25 6 0 -2.626071 3.808180 -0.345808 26 6 0 5.140292 -0.573736 1.265530 27 6 0 4.034170 -0.154712 -0.844846 28 6 0 6.350453 -0.172439 0.718027 29 6 0 5.239574 0.248558 -1.403874 30 6 0 6.409263 0.243008 -0.624700 31 6 0 7.655319 0.657673 -1.194227 32 1 0 -1.532360 -2.017115 1.027978 33 1 0 -0.385845 1.023950 1.176968 34 1 0 -1.875795 0.421026 1.936863 35 1 0 -0.169073 -2.144320 -1.712798 36 1 0 -1.810880 -2.717464 -1.355360 37 1 0 -0.414382 -3.507624 -0.605149 38 1 0 -1.073541 1.232823 -1.346125 39 1 0 -2.850977 0.076227 -2.536225 40 1 0 -6.007231 -1.485301 0.952576 41 1 0 -5.250241 -0.309638 -3.118744 42 1 0 -3.528008 2.336160 2.298741 43 1 0 3.116160 -1.435544 3.189719 44 1 0 -2.627400 4.577367 -1.105639 45 1 0 5.118943 -0.893864 2.301314 46 1 0 3.130194 -0.150684 -1.441455 47 1 0 7.251160 -0.179610 1.321765 48 1 0 5.281567 0.568404 -2.439287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466807 0.000000 3 F 8.799377 4.697004 0.000000 4 O 4.664951 4.289592 6.326047 0.000000 5 N 5.154161 3.667918 6.246604 2.951244 0.000000 6 N 2.575284 5.346531 8.760750 3.148392 4.821463 7 N 6.012499 4.804826 6.617571 2.798714 1.362852 8 N 7.242318 5.062772 6.488082 4.816395 2.198443 9 N 9.384058 12.888414 15.862792 9.586138 11.101231 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741720 2.981235 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092609 6.409385 2.843402 5.066938 15 C 1.766359 4.158835 7.875107 3.047157 4.337303 16 C 5.270365 1.361466 3.602502 3.753753 3.521136 17 C 6.310493 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282987 10.028958 4.436297 5.692383 19 C 6.574143 2.343102 2.354211 4.888738 4.563708 20 C 7.453143 4.123792 2.364176 4.155947 4.696322 21 C 6.043644 3.893273 6.170002 4.229905 1.346974 22 C 1.723820 6.040801 10.206037 5.188233 5.935540 23 C 7.539401 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662819 11.190488 5.228354 6.634769 25 C 7.157131 5.455751 6.714954 4.048446 2.101200 26 C 4.722808 8.749701 12.494589 6.593235 7.747527 27 C 5.000042 8.100041 11.141030 4.954584 6.728092 28 C 6.100674 10.028017 13.603116 7.517004 8.763990 29 C 6.319860 9.464589 12.365697 6.123469 7.873499 30 C 6.794617 10.356799 13.551640 7.321194 8.826791 31 C 8.221954 11.749285 14.814351 8.546847 10.061743 32 H 2.777719 2.336902 6.101512 3.316753 4.136232 33 H 3.335420 3.898494 7.469087 2.615065 2.077556 34 H 3.494960 2.318799 6.359770 3.368894 2.063781 35 H 4.400180 4.956068 6.960856 2.559917 5.236466 36 H 4.789076 3.898794 5.474524 3.134634 5.219755 37 H 3.803974 4.595249 7.095774 3.871165 5.975670 38 H 5.272433 4.631089 6.425661 0.978411 2.456766 39 H 6.527214 4.507307 4.507487 2.344145 3.878649 40 H 6.968905 2.577400 2.617629 5.860279 5.267304 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952771 3.522305 6.184254 4.903529 2.135459 43 H 2.455541 6.855147 11.166812 6.235959 6.770068 44 H 8.088954 6.459038 7.225399 4.645413 3.142838 45 H 4.451578 8.718369 12.727235 7.085501 7.982645 46 H 4.934781 7.491077 10.226269 4.038602 6.095051 47 H 6.796706 10.879872 14.592097 8.551527 9.658441 48 H 7.142981 9.944809 12.488468 6.279211 8.185932 6 7 8 9 10 6 N 0.000000 7 N 5.101875 0.000000 8 N 6.975894 2.262398 0.000000 9 N 7.636601 10.692198 12.670150 0.000000 10 C 3.250217 3.008282 4.536311 10.424658 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595240 2.448781 3.626198 10.462118 1.555470 13 C 4.699196 3.474891 4.472069 11.876739 1.542523 14 C 3.052671 5.432981 7.086317 10.152022 2.572171 15 C 1.300090 4.923006 6.534171 8.898755 2.579136 16 C 5.544996 4.371500 4.769025 12.974206 2.584728 17 C 5.536631 3.756597 4.790362 12.281388 2.561159 18 C 1.385154 6.022122 7.786959 6.883015 4.476415 19 C 6.880077 5.300930 5.333119 14.277374 3.879280 20 C 6.874156 4.791660 5.348514 13.640547 3.859031 21 C 6.071739 2.209496 1.328148 12.278992 3.633384 22 C 2.321416 6.534193 8.006600 7.792517 4.860432 23 C 7.429897 5.449924 5.580459 14.556489 4.346108 24 C 2.464546 6.722080 8.616124 5.408919 5.583837 25 C 6.411842 1.326968 1.359084 11.713760 4.165302 26 C 3.758835 7.883719 9.661177 4.843265 6.870199 27 C 2.843988 6.541648 8.618341 4.844026 5.651870 28 C 4.896414 8.738485 10.580461 3.518798 7.971449 29 C 4.232251 7.544346 9.633588 3.518949 6.944339 30 C 5.093013 8.592673 10.574043 2.595936 8.010786 31 C 6.490432 9.720793 11.705150 1.164516 9.329731 32 H 3.335644 5.005773 6.149147 10.970596 2.149264 33 H 2.968406 2.749477 4.169362 9.488162 2.168208 34 H 4.087213 3.319520 3.931690 11.155349 2.198928 35 H 2.835089 5.341510 7.232440 9.379342 2.853728 36 H 4.090549 5.570323 7.055243 11.122230 2.787721 37 H 3.281247 6.433161 8.042277 10.192717 3.519002 38 H 3.805831 1.943884 4.081959 9.750438 1.947738 39 H 5.319159 3.592441 5.007121 11.589976 2.726087 40 H 7.606745 6.137191 5.892874 15.111511 4.740107 41 H 7.619245 5.362332 5.928734 14.056472 4.728937 42 H 6.427194 3.239001 2.155334 12.892510 4.038887 43 H 3.364692 7.402532 8.758945 7.761293 5.882737 44 H 7.114066 2.106050 2.154574 11.863615 5.001801 45 H 4.121910 8.284748 9.902330 5.642984 7.158248 46 H 2.464681 5.823932 7.985949 5.660257 4.879788 47 H 5.861764 9.675692 11.437177 3.502294 8.946351 48 H 4.859371 7.690057 9.841741 3.502637 7.271561 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934403 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830305 4.512656 17 C 3.595817 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488139 5.952537 4.305198 2.232462 19 C 4.455692 4.424721 2.458307 4.852934 5.853290 20 C 4.771361 4.823557 2.447817 4.713563 6.207036 21 C 4.946235 2.546739 3.675933 6.176026 5.475385 22 C 3.934193 4.642787 6.244138 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200572 6.560047 24 C 4.962841 5.603369 7.088690 5.365095 3.598228 25 C 5.687612 3.498859 4.298896 6.632547 6.185608 26 C 6.198078 6.732822 8.383655 6.650042 4.749590 27 C 5.245442 5.865422 7.108905 5.409909 4.138223 28 C 7.392307 7.861855 9.489778 7.729415 5.999481 29 C 6.610728 7.130276 8.379839 6.687451 5.526620 30 C 7.577021 8.042869 9.495496 7.752639 6.331795 31 C 8.953959 9.365192 10.796293 9.062247 7.744840 32 H 1.093004 2.828098 2.648008 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593204 34 H 2.786327 1.089031 2.834830 4.261544 3.163646 35 H 2.176745 4.218482 3.560805 1.090713 2.764722 36 H 2.180657 4.265684 2.717704 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809885 3.776406 39 H 3.791603 3.890057 2.135245 3.685004 4.987909 40 H 5.161690 5.108048 3.433496 5.622501 6.488385 41 H 5.656748 5.729913 3.432546 5.424410 7.066554 42 H 5.137994 2.884323 3.975815 6.451921 5.663323 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536347 4.482859 5.100821 7.351647 7.021398 45 H 6.385710 6.901372 8.648656 6.959657 4.881139 46 H 4.594427 5.280524 6.270741 4.645630 3.732075 47 H 8.330914 8.756748 10.470225 8.705890 6.895193 48 H 7.071354 7.565037 8.629145 7.012054 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681206 6.871165 0.000000 19 C 1.387753 2.791084 8.042882 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349138 6.862209 4.599585 5.043267 22 C 6.704688 7.352602 1.374930 8.057037 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956460 7.852175 1.474276 9.311256 9.223085 25 C 4.978979 4.408325 7.282288 5.663759 5.153867 26 C 9.169270 9.210808 2.517325 10.538450 10.578890 27 C 8.163116 7.639646 2.491490 9.469030 9.013876 28 C 10.367612 10.208164 3.789811 11.729837 11.589801 29 C 9.485674 8.809735 3.773640 10.775158 10.174506 30 C 10.517378 10.035923 4.287102 11.845263 11.413818 31 C 11.864766 11.255448 5.718507 13.178614 12.624206 32 H 2.750896 3.876253 4.322156 3.984878 4.845089 33 H 4.150763 4.513165 3.659588 5.485802 5.770649 34 H 2.899228 4.129369 4.836602 4.174890 5.123204 35 H 4.565016 3.869975 4.131134 5.585965 5.018166 36 H 3.362851 3.040206 5.372691 4.148727 3.879369 37 H 4.544101 4.663768 4.312593 5.509220 5.608113 38 H 4.045937 2.920623 4.973367 5.105832 4.245603 39 H 3.357272 1.083061 6.672909 3.874106 2.149085 40 H 2.155442 3.874022 8.688251 1.083000 3.416620 41 H 3.846384 2.168138 8.978578 3.405881 1.083820 42 H 3.758638 4.831681 7.139710 4.450826 5.403229 43 H 7.626682 8.394309 2.219661 8.967362 9.645774 44 H 5.869242 4.967886 7.983628 6.454355 5.624058 45 H 9.290045 9.599450 2.749768 10.661452 10.941699 46 H 7.407744 6.687146 2.681326 8.668650 8.049179 47 H 11.295230 11.234984 4.663498 12.666213 12.615499 48 H 9.825478 8.892485 4.640288 11.060887 10.224644 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130315 8.900367 0.000000 24 C 7.839747 2.544290 9.852857 0.000000 25 C 2.099300 7.726480 5.714976 7.955392 0.000000 26 C 8.875170 3.033594 11.155465 1.407359 9.061677 27 C 8.005738 3.787587 9.819187 1.406742 7.766104 28 C 9.906598 4.420053 12.263451 2.432184 9.876996 29 C 9.132835 4.971544 11.056248 2.432801 8.698205 30 C 10.030186 5.233262 12.225951 2.812984 9.717278 31 C 11.251771 6.640946 13.499042 4.244404 10.786681 32 H 4.990053 4.226806 4.861766 5.705606 6.084205 33 H 3.204177 3.880209 6.150010 4.680572 3.884507 34 H 2.654903 4.680613 5.113581 6.093690 4.152868 35 H 6.456107 4.891781 5.747516 4.941343 6.583142 36 H 6.208147 5.794540 4.340707 6.430787 6.653402 37 H 7.054754 4.629003 5.956888 5.383533 7.647210 38 H 3.701923 5.725671 5.151948 5.657165 3.169139 39 H 4.719683 7.344117 3.376254 7.485190 4.333126 40 H 5.114511 8.551388 2.165327 10.020866 6.413968 41 H 5.820794 9.491720 2.147167 9.899295 5.615324 42 H 1.080709 7.015487 5.214600 8.233758 3.158159 43 H 7.691471 1.079838 9.873624 2.951798 8.542236 44 H 3.144191 8.541935 6.317290 8.514277 1.081201 45 H 9.025815 2.735238 11.396483 2.167969 9.439370 46 H 7.414939 4.055582 8.920461 2.150531 7.071608 47 H 10.751733 5.077399 13.250589 3.414141 10.781603 48 H 9.458773 5.912897 11.210292 3.415039 8.798269 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753140 5.001351 6.857090 6.237572 7.073144 34 H 7.117985 6.557215 8.337201 7.862490 8.673839 35 H 6.287012 4.730659 7.231974 5.922395 7.082217 36 H 7.731974 6.402572 8.796786 7.649087 8.767497 37 H 6.554505 5.575759 7.657496 6.834770 7.786511 38 H 6.978259 5.316507 7.832698 6.389642 7.582383 39 H 8.873341 7.093614 9.763110 8.171226 9.456945 40 H 11.189108 10.287416 12.429440 11.621090 12.635037 41 H 11.280725 9.560068 12.219482 10.643710 11.936067 42 H 9.201871 8.559972 10.313860 9.743609 10.567740 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617346 8.175397 10.319315 8.984253 10.033905 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391486 3.253425 0.000000 34 H 10.035032 2.624605 1.777895 0.000000 35 H 8.327136 3.063753 4.293678 4.776392 0.000000 36 H 10.051191 2.499672 4.737255 4.548963 1.775327 37 H 9.100373 2.477619 4.869488 4.902229 1.773601 38 H 8.749106 4.050800 2.623462 3.475721 3.515339 39 H 10.607606 4.338707 4.556629 4.591120 3.577915 40 H 13.995227 4.506992 6.160087 4.655283 6.451559 41 H 13.084072 5.825240 6.625251 6.122084 5.582204 42 H 11.835748 4.954639 3.585172 2.555093 6.888366 43 H 6.648647 5.159466 4.729092 5.471391 5.943887 44 H 11.004825 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936737 7.126579 6.755727 46 H 4.603403 5.596524 4.538550 6.066286 3.864372 47 H 2.682276 8.978472 7.732616 9.167356 8.253999 48 H 2.681948 8.070715 6.738277 8.390485 6.131568 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018523 4.843075 0.000000 39 H 3.206393 4.744475 2.431735 0.000000 40 H 4.945115 6.147866 6.083874 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468392 7.230287 4.530651 5.379829 4.749976 43 H 6.824719 5.582048 6.726637 8.407058 9.393803 44 H 7.344633 8.397323 3.695712 4.728301 7.239852 45 H 8.044826 6.774729 7.494896 9.373500 11.223218 46 H 5.568661 4.953027 4.426575 6.084770 9.539661 47 H 9.784082 8.576083 8.855125 10.816779 13.327642 48 H 7.891427 7.240297 6.482580 8.148000 11.964923 41 42 43 44 45 41 H 0.000000 42 H 6.270205 0.000000 43 H 10.538550 7.691850 0.000000 44 H 5.900399 4.174195 9.359150 0.000000 45 H 11.714876 9.230537 2.256949 10.077079 0.000000 46 H 8.548114 8.031508 4.806125 7.457690 4.302994 47 H 13.267254 11.111887 4.707956 11.229740 2.452758 48 H 10.590165 10.157877 6.355353 8.966725 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368722549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3515. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3408 470. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3515. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 2327 1836. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000651 -0.000003414 -0.000002362 2 9 0.000000430 -0.000002918 -0.000000878 3 9 -0.000000076 0.000000850 -0.000000229 4 8 -0.000000242 0.000001560 0.000000650 5 7 -0.000000209 -0.000001362 0.000003358 6 7 0.000000293 -0.000000125 -0.000001466 7 7 -0.000000408 0.000000350 0.000004081 8 7 -0.000000338 -0.000001655 0.000005820 9 7 -0.000000557 0.000003476 0.000000071 10 6 0.000000000 -0.000000056 0.000000048 11 6 0.000000265 -0.000000527 -0.000001871 12 6 0.000000059 -0.000001651 0.000001451 13 6 -0.000000032 0.000000185 0.000000019 14 6 0.000000211 0.000001116 -0.000003202 15 6 0.000000384 -0.000001097 -0.000001861 16 6 0.000000197 -0.000001264 -0.000000336 17 6 -0.000000281 0.000001876 0.000000339 18 6 0.000000287 -0.000001043 -0.000001736 19 6 0.000000213 -0.000001069 -0.000000536 20 6 -0.000000307 0.000002118 0.000000297 21 6 -0.000000324 -0.000002213 0.000004321 22 6 0.000000623 -0.000002825 -0.000002207 23 6 -0.000000068 0.000000639 -0.000000147 24 6 0.000000160 -0.000000099 -0.000001293 25 6 -0.000000771 0.000000116 0.000005847 26 6 0.000000145 -0.000000977 -0.000001545 27 6 -0.000000176 0.000001690 -0.000000648 28 6 0.000000089 -0.000000127 -0.000000912 29 6 -0.000000525 0.000002656 -0.000000536 30 6 -0.000000293 0.000001744 -0.000000578 31 6 0.000000192 0.000002929 -0.000000483 32 1 0.000000457 -0.000001647 -0.000002341 33 1 0.000000065 -0.000001670 0.000001585 34 1 0.000000231 -0.000002940 0.000001026 35 1 0.000000023 0.000002288 -0.000002752 36 1 0.000000162 0.000001549 -0.000003260 37 1 0.000000413 0.000000740 -0.000004562 38 1 -0.000000447 0.000001661 0.000002006 39 1 -0.000000435 0.000003007 0.000000705 40 1 0.000000371 -0.000002217 -0.000000884 41 1 -0.000000486 0.000003430 0.000000588 42 1 0.000000036 -0.000003677 0.000003877 43 1 0.000000731 -0.000003882 -0.000002348 44 1 -0.000000866 0.000001051 0.000006804 45 1 0.000000521 -0.000002367 -0.000001962 46 1 -0.000000201 0.000002411 -0.000000601 47 1 0.000000298 -0.000000716 -0.000001332 48 1 -0.000000469 0.000004096 -0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006804 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000440 RMS 0.000000046 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 91 DE= -3.64D-12 DEPred=-6.74D-12 R= 5.40D-01 Trust test= 5.40D-01 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00241 0.00293 0.00367 0.00524 Eigenvalues --- 0.00701 0.00964 0.01412 0.01444 0.01477 Eigenvalues --- 0.01744 0.01768 0.01971 0.02008 0.02032 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02132 Eigenvalues --- 0.02146 0.02156 0.02162 0.02168 0.02192 Eigenvalues --- 0.02201 0.02228 0.02236 0.02271 0.02407 Eigenvalues --- 0.02445 0.02684 0.02926 0.03788 0.04720 Eigenvalues --- 0.04837 0.04964 0.05338 0.05506 0.05624 Eigenvalues --- 0.05638 0.05862 0.05973 0.06615 0.07285 Eigenvalues --- 0.07941 0.08303 0.08418 0.09419 0.12553 Eigenvalues --- 0.14254 0.14935 0.15737 0.15982 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16015 0.16047 Eigenvalues --- 0.16062 0.16095 0.16154 0.16409 0.17340 Eigenvalues --- 0.17773 0.18845 0.19475 0.20396 0.21992 Eigenvalues --- 0.22447 0.22780 0.23054 0.24011 0.24053 Eigenvalues --- 0.24234 0.24455 0.24912 0.24995 0.25078 Eigenvalues --- 0.25123 0.25631 0.25816 0.26184 0.26493 Eigenvalues --- 0.27747 0.28608 0.28804 0.29031 0.30814 Eigenvalues --- 0.31387 0.31851 0.33172 0.34394 0.34443 Eigenvalues --- 0.34556 0.34675 0.34745 0.34886 0.35185 Eigenvalues --- 0.35327 0.35436 0.35479 0.35539 0.35629 Eigenvalues --- 0.35678 0.35714 0.35730 0.35982 0.36199 Eigenvalues --- 0.36275 0.40873 0.41332 0.41468 0.41776 Eigenvalues --- 0.42303 0.42671 0.44116 0.44598 0.45475 Eigenvalues --- 0.45770 0.46263 0.46391 0.46876 0.47153 Eigenvalues --- 0.47211 0.48315 0.49085 0.49744 0.51086 Eigenvalues --- 0.51275 0.53216 0.53731 0.55385 0.59762 Eigenvalues --- 0.62121 0.63895 1.25784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-1.85983519D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.84124 0.15876 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 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2.04669 R32 2.59824 -0.00000 -0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 -0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 -0.00000 0.00000 0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 -0.00000 0.00000 0.00000 2.65593 R50 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0.00000 0.00000 0.00000 2.07520 A74 2.09633 -0.00000 -0.00000 -0.00000 -0.00000 2.09633 A75 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A76 2.09768 0.00000 -0.00000 0.00000 0.00000 2.09768 A77 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A78 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A79 2.09860 0.00000 -0.00000 0.00000 0.00000 2.09860 A80 2.09236 -0.00000 -0.00000 -0.00000 -0.00000 2.09236 A81 2.08924 -0.00000 -0.00000 -0.00000 -0.00000 2.08924 A82 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A83 2.09757 0.00000 -0.00000 0.00000 0.00000 2.09757 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00675 0.00000 0.00000 -0.00000 -0.00000 0.00675 D2 3.11220 -0.00000 -0.00000 -0.00000 -0.00000 3.11220 D3 -0.00332 -0.00000 -0.00000 -0.00000 -0.00000 -0.00332 D4 3.13703 0.00000 0.00000 0.00000 0.00000 3.13703 D5 -2.79976 0.00000 0.00000 -0.00000 -0.00000 -2.79976 D6 -0.72222 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00644 D25 -3.13949 -0.00000 -0.00000 -0.00000 -0.00000 -3.13949 D26 0.00596 -0.00000 0.00000 0.00000 0.00000 0.00596 D27 3.14126 0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00791 0.00000 -0.00000 -0.00000 -0.00000 -0.00791 D29 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D30 -0.92843 -0.00000 -0.00000 -0.00000 -0.00000 -0.92843 D31 1.24833 -0.00000 -0.00000 -0.00000 -0.00000 1.24833 D32 -2.98790 -0.00000 -0.00000 -0.00000 -0.00000 -2.98791 D33 -2.99609 -0.00000 -0.00000 -0.00000 -0.00000 -2.99609 D34 -0.81933 -0.00000 -0.00000 -0.00000 -0.00000 -0.81933 D35 1.22762 -0.00000 -0.00000 -0.00000 -0.00000 1.22762 D36 1.16586 -0.00000 -0.00000 -0.00000 -0.00000 1.16586 D37 -2.94057 -0.00000 -0.00000 -0.00000 -0.00000 -2.94057 D38 -0.89362 -0.00000 -0.00000 -0.00000 -0.00000 -0.89362 D39 1.14701 0.00000 0.00000 0.00000 0.00000 1.14701 D40 -0.93945 -0.00000 -0.00000 0.00000 0.00000 -0.93945 D41 -3.03965 -0.00000 -0.00000 0.00000 0.00000 -3.03965 D42 -3.08926 0.00000 -0.00000 0.00000 0.00000 -3.08926 D43 1.10746 0.00000 -0.00000 0.00000 0.00000 1.10746 D44 -0.99273 0.00000 -0.00000 0.00000 0.00000 -0.99273 D45 -0.97860 0.00000 -0.00000 0.00000 0.00000 -0.97860 D46 -3.06506 -0.00000 -0.00000 0.00000 0.00000 -3.06506 D47 1.11793 -0.00000 -0.00000 0.00000 0.00000 1.11793 D48 -3.10301 -0.00000 -0.00000 0.00000 -0.00000 -3.10301 D49 0.04284 -0.00000 -0.00000 0.00000 0.00000 0.04284 D50 1.12294 -0.00000 -0.00000 -0.00000 -0.00000 1.12294 D51 -2.01439 -0.00000 -0.00000 -0.00000 -0.00000 -2.01439 D52 -0.99302 -0.00000 -0.00000 -0.00000 -0.00000 -0.99302 D53 2.15283 0.00000 -0.00000 0.00000 0.00000 2.15283 D54 1.12852 0.00000 -0.00000 0.00000 0.00000 1.12852 D55 -0.97684 0.00000 -0.00000 0.00000 0.00000 -0.97684 D56 -3.06307 0.00000 -0.00000 0.00000 0.00000 -3.06307 D57 -1.08223 -0.00000 -0.00000 0.00000 -0.00000 -1.08223 D58 3.09560 -0.00000 -0.00000 0.00000 -0.00000 3.09560 D59 1.00937 -0.00000 -0.00000 -0.00000 -0.00000 1.00937 D60 -3.12120 -0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 -0.00000 0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.951216D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778962 2.571630 2 9 0 -3.577950 -1.141533 1.742136 3 9 0 -7.049225 -1.128226 -1.422026 4 8 0 -0.882562 0.275587 -1.278999 5 7 0 -2.123225 2.064601 0.713494 6 7 0 1.551769 -1.020310 0.239904 7 7 0 -1.800104 2.771369 -0.406076 8 7 0 -3.448400 3.818609 0.736225 9 7 0 8.669036 0.995237 -1.657401 10 6 0 -1.573941 -0.217077 -0.145681 11 6 0 -0.893069 -1.575053 0.259507 12 6 0 -1.444153 0.809581 1.015618 13 6 0 -3.058589 -0.466744 -0.481633 14 6 0 -0.817744 -2.545984 -0.933349 15 6 0 0.480079 -1.401027 0.869800 16 6 0 -3.987631 -0.912016 0.464219 17 6 0 -3.547645 -0.258109 -1.777350 18 6 0 2.666312 -0.991905 1.061875 19 6 0 -5.326999 -1.141928 0.182985 20 6 0 -4.884464 -0.474665 -2.111949 21 6 0 -3.106105 2.705553 1.374908 22 6 0 2.426609 -1.372703 2.361093 23 6 0 -5.751808 -0.913174 -1.120122 24 6 0 3.961478 -0.571615 0.496731 25 6 0 -2.626078 3.808181 -0.345804 26 6 0 5.140293 -0.573736 1.265529 27 6 0 4.034172 -0.154715 -0.844848 28 6 0 6.350455 -0.172442 0.718025 29 6 0 5.239576 0.248553 -1.403876 30 6 0 6.409266 0.243002 -0.624702 31 6 0 7.655324 0.657663 -1.194230 32 1 0 -1.532359 -2.017113 1.027978 33 1 0 -0.385848 1.023953 1.176971 34 1 0 -1.875798 0.421026 1.936864 35 1 0 -0.169072 -2.144316 -1.712798 36 1 0 -1.810878 -2.717462 -1.355360 37 1 0 -0.414379 -3.507621 -0.605149 38 1 0 -1.073542 1.232828 -1.346122 39 1 0 -2.850977 0.076230 -2.536225 40 1 0 -6.007230 -1.485306 0.952573 41 1 0 -5.250239 -0.309638 -3.118746 42 1 0 -3.528016 2.336155 2.298741 43 1 0 3.116160 -1.435534 3.189720 44 1 0 -2.627407 4.577369 -1.105634 45 1 0 5.118944 -0.893863 2.301314 46 1 0 3.130197 -0.150686 -1.441457 47 1 0 7.251162 -0.179615 1.321764 48 1 0 5.281570 0.568397 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466806 0.000000 3 F 8.799377 4.697004 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154157 3.667918 6.246604 2.951244 0.000000 6 N 2.575284 5.346533 8.760750 3.148393 4.821467 7 N 6.012495 4.804826 6.617573 2.798715 1.362853 8 N 7.242314 5.062771 6.488079 4.816394 2.198443 9 N 9.384058 12.888418 15.862794 9.586142 11.101243 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741716 2.981235 6.412023 2.421941 1.458593 13 C 5.065700 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092608 6.409383 2.843402 5.066939 15 C 1.766359 4.158835 7.875107 3.047157 4.337304 16 C 5.270365 1.361466 3.602502 3.753753 3.521136 17 C 6.310493 3.628793 3.625523 2.763305 3.691648 18 C 2.552493 6.282989 10.028958 4.436297 5.692386 19 C 6.574143 2.343101 2.354211 4.888738 4.563708 20 C 7.453143 4.123792 2.364176 4.155947 4.696322 21 C 6.043640 3.893271 6.170000 4.229905 1.346974 22 C 1.723820 6.040801 10.206037 5.188231 5.935540 23 C 7.539400 3.601434 1.349327 5.014773 5.039435 24 C 3.997842 7.662821 11.190489 5.228355 6.634775 25 C 7.157127 5.455751 6.714953 4.048446 2.101200 26 C 4.722808 8.749703 12.494589 6.593236 7.747533 27 C 5.000042 8.100043 11.141030 4.954586 6.728100 28 C 6.100674 10.028019 13.603116 7.517006 8.763997 29 C 6.319860 9.464592 12.365698 6.123472 7.873508 30 C 6.794617 10.356802 13.551641 7.321197 8.826800 31 C 8.221954 11.749289 14.814352 8.546851 10.061754 32 H 2.777719 2.336901 6.101513 3.316753 4.136232 33 H 3.335416 3.898494 7.469087 2.615065 2.077556 34 H 3.494957 2.318799 6.359770 3.368894 2.063781 35 H 4.400181 4.956067 6.960854 2.559918 5.236467 36 H 4.789077 3.898792 5.474522 3.134636 5.219755 37 H 3.803977 4.595248 7.095773 3.871166 5.975670 38 H 5.272430 4.631089 6.425661 0.978411 2.456766 39 H 6.527213 4.507307 4.507487 2.344145 3.878649 40 H 6.968905 2.577400 2.617629 5.860279 5.267304 41 H 8.409394 5.207377 2.604860 4.775328 5.486464 42 H 5.952768 3.522302 6.184250 4.903528 2.135459 43 H 2.455541 6.855147 11.166812 6.235957 6.770066 44 H 8.088950 6.459038 7.225399 4.645414 3.142838 45 H 4.451577 8.718370 12.727235 7.085501 7.982649 46 H 4.934781 7.491080 10.226269 4.038606 6.095059 47 H 6.796705 10.879874 14.592097 8.551529 9.658448 48 H 7.142981 9.944812 12.488469 6.279215 8.185943 6 7 8 9 10 6 N 0.000000 7 N 5.101879 0.000000 8 N 6.975898 2.262398 0.000000 9 N 7.636602 10.692210 12.670167 0.000000 10 C 3.250219 3.008283 4.536311 10.424663 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595244 2.448781 3.626198 10.462127 1.555470 13 C 4.699197 3.474892 4.472067 11.876743 1.542523 14 C 3.052670 5.432982 7.086316 10.152019 2.572171 15 C 1.300090 4.923006 6.534171 8.898755 2.579136 16 C 5.544997 4.371501 4.769022 12.974210 2.584728 17 C 5.536631 3.756599 4.790360 12.281391 2.561159 18 C 1.385153 6.022124 7.786963 6.883015 4.476415 19 C 6.880078 5.300931 5.333117 14.277377 3.879280 20 C 6.874156 4.791661 5.348512 13.640549 3.859031 21 C 6.071744 2.209496 1.328148 12.279007 3.633384 22 C 2.321416 6.534192 8.006600 7.792517 4.860431 23 C 7.429898 5.449925 5.580456 14.556492 4.346108 24 C 2.464546 6.722085 8.616131 5.408920 5.583839 25 C 6.411846 1.326968 1.359084 11.713776 4.165302 26 C 3.758835 7.883724 9.661185 4.843266 6.870201 27 C 2.843988 6.541656 8.618351 4.844027 5.651872 28 C 4.896414 8.738492 10.580472 3.518798 7.971452 29 C 4.232251 7.544356 9.633601 3.518950 6.944342 30 C 5.093013 8.592683 10.574056 2.595936 8.010789 31 C 6.490433 9.720805 11.705166 1.164516 9.329735 32 H 3.335644 5.005773 6.149146 10.970596 2.149264 33 H 2.968410 2.749477 4.169363 9.488172 2.168208 34 H 4.087216 3.319520 3.931690 11.155357 2.198928 35 H 2.835088 5.341512 7.232439 9.379340 2.853728 36 H 4.090548 5.570325 7.055241 11.122228 2.787721 37 H 3.281245 6.433162 8.042276 10.192713 3.519002 38 H 3.805833 1.943884 4.081958 9.750445 1.947737 39 H 5.319159 3.592442 5.007120 11.589978 2.726087 40 H 7.606746 6.137192 5.892872 15.111514 4.740107 41 H 7.619245 5.362333 5.928731 14.056474 4.728937 42 H 6.427198 3.239001 2.155334 12.892525 4.038885 43 H 3.364692 7.402529 8.758944 7.761293 5.882736 44 H 7.114070 2.106050 2.154574 11.863631 5.001801 45 H 4.121909 8.284751 9.902336 5.642985 7.158249 46 H 2.464681 5.823940 7.985958 5.660258 4.879791 47 H 5.861763 9.675699 11.437188 3.502294 8.946354 48 H 4.859371 7.690068 9.841755 3.502637 7.271565 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934403 3.901465 2.499324 0.000000 16 C 3.171410 3.120452 1.398578 3.830304 4.512656 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488141 5.952537 4.305198 2.232462 19 C 4.455692 4.424721 2.458307 4.852933 5.853290 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946234 2.546739 3.675931 6.176025 5.475386 22 C 3.934193 4.642786 6.244138 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200571 6.560047 24 C 4.962841 5.603373 7.088691 5.365094 3.598228 25 C 5.687612 3.498859 4.298895 6.632548 6.185609 26 C 6.198078 6.732826 8.383656 6.650040 4.749590 27 C 5.245442 5.865428 7.108907 5.409907 4.138223 28 C 7.392307 7.861860 9.489779 7.729413 5.999481 29 C 6.610728 7.130284 8.379841 6.687448 5.526620 30 C 7.577021 8.042876 9.495499 7.752637 6.331795 31 C 8.953959 9.365200 10.796296 9.062245 7.744841 32 H 1.093004 2.828098 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163647 35 H 2.176745 4.218482 3.560804 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722732 38 H 3.239569 2.427819 2.752507 3.809886 3.776406 39 H 3.791604 3.890057 2.135245 3.685004 4.987909 40 H 5.161690 5.108048 3.433496 5.622500 6.488385 41 H 5.656748 5.729913 3.432546 5.424409 7.066554 42 H 5.137993 2.884323 3.975812 6.451919 5.663323 43 H 4.967850 5.528446 7.248787 5.805893 3.511715 44 H 6.536348 4.482859 5.100821 7.351648 7.021399 45 H 6.385710 6.901375 8.648657 6.959656 4.881138 46 H 4.594427 5.280531 6.270743 4.645628 3.732075 47 H 8.330914 8.756754 10.470227 8.705888 6.895192 48 H 7.071354 7.565045 8.629148 7.012051 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681207 6.871166 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833177 4.349136 6.862213 4.599582 5.043264 22 C 6.704688 7.352601 1.374930 8.057037 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852176 1.474276 9.311257 9.223085 25 C 4.978978 4.408325 7.282291 5.663759 5.153867 26 C 9.169271 9.210809 2.517325 10.538451 10.578890 27 C 8.163118 7.639647 2.491490 9.469031 9.013877 28 C 10.367614 10.208165 3.789811 11.729838 11.589801 29 C 9.485677 8.809736 3.773640 10.775160 10.174507 30 C 10.517380 10.035925 4.287102 11.845265 11.413820 31 C 11.864769 11.255451 5.718507 13.178617 12.624208 32 H 2.750896 3.876254 4.322156 3.984879 4.845090 33 H 4.150763 4.513165 3.659591 5.485802 5.770649 34 H 2.899228 4.129369 4.836604 4.174890 5.123204 35 H 4.565015 3.869974 4.131133 5.585963 5.018165 36 H 3.362849 3.040206 5.372690 4.148725 3.879368 37 H 4.544100 4.663768 4.312592 5.509219 5.608112 38 H 4.045936 2.920623 4.973368 5.105832 4.245603 39 H 3.357272 1.083061 6.672909 3.874106 2.149085 40 H 2.155442 3.874022 8.688252 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758634 4.831678 7.139714 4.450822 5.403225 43 H 7.626682 8.394309 2.219661 8.967362 9.645773 44 H 5.869242 4.967886 7.983631 6.454355 5.624058 45 H 9.290046 9.599450 2.749768 10.661452 10.941699 46 H 7.407746 6.687147 2.681326 8.668652 8.049180 47 H 11.295232 11.234986 4.663497 12.666214 12.615500 48 H 9.825481 8.892487 4.640288 11.060889 10.224645 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130312 8.900367 0.000000 24 C 7.839754 2.544290 9.852858 0.000000 25 C 2.099300 7.726480 5.714976 7.955399 0.000000 26 C 8.875177 3.033593 11.155466 1.407359 9.061683 27 C 8.005748 3.787586 9.819188 1.406742 7.766113 28 C 9.906608 4.420053 12.263452 2.432184 9.877006 29 C 9.132846 4.971544 11.056250 2.432801 8.698217 30 C 10.030198 5.233262 12.225952 2.812984 9.717290 31 C 11.251785 6.640946 13.499044 4.244404 10.786695 32 H 4.990051 4.226806 4.861766 5.705606 6.084205 33 H 3.204178 3.880208 6.150010 4.680577 3.884508 34 H 2.654903 4.680613 5.113581 6.093695 4.152868 35 H 6.456107 4.891782 5.747514 4.941341 6.583143 36 H 6.208145 5.794540 4.340705 6.430785 6.653403 37 H 7.054753 4.629004 5.956887 5.383530 7.647210 38 H 3.701922 5.725669 5.151948 5.657168 3.169140 39 H 4.719681 7.344116 3.376254 7.485190 4.333126 40 H 5.114508 8.551389 2.165327 10.020867 6.413967 41 H 5.820791 9.491719 2.147167 9.899295 5.615324 42 H 1.080709 7.015488 5.214596 8.233765 3.158159 43 H 7.691471 1.079838 9.873624 2.951798 8.542234 44 H 3.144191 8.541934 6.317290 8.514283 1.081201 45 H 9.025821 2.735238 11.396483 2.167968 9.439375 46 H 7.414949 4.055582 8.920462 2.150531 7.071618 47 H 10.751743 5.077398 13.250590 3.414141 10.781612 48 H 9.458786 5.912897 11.210294 3.415039 8.798283 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418205 1.406758 1.405460 0.000000 31 C 3.727216 3.727568 2.459365 2.459097 1.431421 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753145 5.001358 6.857096 6.237581 7.073152 34 H 7.117990 6.557221 8.337207 7.862496 8.673846 35 H 6.287011 4.730656 7.231972 5.922392 7.082215 36 H 7.731972 6.402570 8.796784 7.649085 8.767495 37 H 6.554502 5.575755 7.657492 6.834765 7.786506 38 H 6.978262 5.316512 7.832702 6.389648 7.582389 39 H 8.873341 7.093615 9.763111 8.171227 9.456946 40 H 11.189109 10.287417 12.429441 11.621092 12.635039 41 H 11.280725 9.560068 12.219482 10.643711 11.936068 42 H 9.201879 8.559981 10.313870 9.743620 10.567752 43 H 2.922725 4.331395 4.262082 5.333496 5.311483 44 H 9.617352 8.175406 10.319324 8.984266 10.033917 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402114 47 H 2.148083 3.878640 1.084354 3.414516 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391495 3.253424 0.000000 34 H 10.035040 2.624604 1.777895 0.000000 35 H 8.327134 3.063753 4.293679 4.776393 0.000000 36 H 10.051189 2.499673 4.737256 4.548963 1.775327 37 H 9.100368 2.477619 4.869489 4.902228 1.773601 38 H 8.749113 4.050800 2.623461 3.475720 3.515340 39 H 10.607608 4.338708 4.556628 4.591120 3.577914 40 H 13.995230 4.506992 6.160087 4.655283 6.451557 41 H 13.084073 5.825240 6.625251 6.122084 5.582203 42 H 11.835762 4.954637 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729090 5.471390 5.943888 44 H 11.004839 7.017025 4.781385 5.205468 7.182834 45 H 4.589040 6.864612 5.936741 7.126582 6.755726 46 H 4.603404 5.596524 4.538558 6.066291 3.864370 47 H 2.682276 8.978471 7.732623 9.167361 8.253998 48 H 2.681949 8.070715 6.738286 8.390492 6.131566 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018524 4.843076 0.000000 39 H 3.206394 4.744476 2.431735 0.000000 40 H 4.945112 6.147864 6.083874 4.957020 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468389 7.230285 4.530651 5.379827 4.749972 43 H 6.824719 5.582050 6.726635 8.407057 9.393804 44 H 7.344634 8.397323 3.695712 4.728301 7.239852 45 H 8.044824 6.774726 7.494897 9.373499 11.223219 46 H 5.568659 4.953023 4.426581 6.084771 9.539662 47 H 9.784080 8.576079 8.855129 10.816780 13.327644 48 H 7.891425 7.240292 6.482587 8.148002 11.964925 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538549 7.691850 0.000000 44 H 5.900399 4.174195 9.359147 0.000000 45 H 11.714876 9.230544 2.256949 10.077084 0.000000 46 H 8.548115 8.031516 4.806125 7.457700 4.302994 47 H 13.267255 11.111897 4.707955 11.229750 2.452759 48 H 10.590166 10.157889 6.355352 8.966740 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690230 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367276586 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1897. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2263 2097. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 54. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2322 1704. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000699 -0.000003404 -0.000002454 2 9 0.000000439 -0.000002911 -0.000000843 3 9 -0.000000096 0.000000854 -0.000000225 4 8 -0.000000273 0.000001589 0.000000641 5 7 -0.000000214 -0.000001295 0.000003281 6 7 0.000000119 -0.000000133 -0.000001521 7 7 -0.000000495 0.000000226 0.000004208 8 7 -0.000000484 -0.000001503 0.000005907 9 7 -0.000000341 0.000003565 -0.000000021 10 6 -0.000000003 -0.000000072 0.000000136 11 6 0.000000250 -0.000000481 -0.000001842 12 6 0.000000026 -0.000001601 0.000001487 13 6 -0.000000046 0.000000171 -0.000000027 14 6 0.000000221 0.000001123 -0.000003204 15 6 0.000000319 -0.000001115 -0.000001867 16 6 0.000000225 -0.000001257 -0.000000423 17 6 -0.000000256 0.000001862 0.000000401 18 6 0.000000309 -0.000001069 -0.000001651 19 6 0.000000196 -0.000001067 -0.000000523 20 6 -0.000000292 0.000002119 0.000000299 21 6 -0.000000145 -0.000002396 0.000004326 22 6 0.000000581 -0.000002873 -0.000002091 23 6 -0.000000056 0.000000645 -0.000000154 24 6 0.000000172 -0.000000098 -0.000001321 25 6 -0.000000623 0.000000041 0.000005731 26 6 0.000000380 -0.000000946 -0.000001522 27 6 -0.000000070 0.000001766 -0.000000830 28 6 0.000000164 0.000000020 -0.000001351 29 6 -0.000000093 0.000002678 -0.000000315 30 6 -0.000000069 0.000001828 -0.000000669 31 6 -0.000000737 0.000002603 -0.000000067 32 1 0.000000473 -0.000001642 -0.000002362 33 1 0.000000018 -0.000001671 0.000001584 34 1 0.000000258 -0.000002920 0.000001000 35 1 0.000000021 0.000002281 -0.000002758 36 1 0.000000175 0.000001552 -0.000003255 37 1 0.000000412 0.000000744 -0.000004567 38 1 -0.000000402 0.000001654 0.000001959 39 1 -0.000000447 0.000002995 0.000000714 40 1 0.000000365 -0.000002213 -0.000000883 41 1 -0.000000493 0.000003429 0.000000583 42 1 0.000000021 -0.000003663 0.000003889 43 1 0.000000742 -0.000003884 -0.000002339 44 1 -0.000000885 0.000001101 0.000006768 45 1 0.000000513 -0.000002379 -0.000001930 46 1 -0.000000248 0.000002405 -0.000000605 47 1 0.000000196 -0.000000731 -0.000001343 48 1 -0.000000524 0.000004074 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006768 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000035 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 92 DE= -7.28D-12 DEPred=-1.95D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 1.13D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00034 0.00241 0.00284 0.00311 0.00541 Eigenvalues --- 0.00713 0.00966 0.01424 0.01447 0.01479 Eigenvalues --- 0.01749 0.01769 0.01968 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02107 0.02126 0.02132 Eigenvalues --- 0.02146 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02269 0.02411 Eigenvalues --- 0.02446 0.02686 0.02928 0.03782 0.04667 Eigenvalues --- 0.04804 0.04935 0.05347 0.05505 0.05617 Eigenvalues --- 0.05625 0.05856 0.05992 0.06610 0.07272 Eigenvalues --- 0.07956 0.08296 0.08417 0.09418 0.12608 Eigenvalues --- 0.14190 0.14917 0.15679 0.15984 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16015 0.16048 Eigenvalues --- 0.16059 0.16098 0.16155 0.16375 0.17314 Eigenvalues --- 0.17779 0.18852 0.19560 0.20248 0.21981 Eigenvalues --- 0.22452 0.22757 0.23048 0.24003 0.24039 Eigenvalues --- 0.24239 0.24427 0.24917 0.24990 0.25067 Eigenvalues --- 0.25114 0.25626 0.25805 0.26193 0.26495 Eigenvalues --- 0.27739 0.28644 0.28752 0.29019 0.30830 Eigenvalues --- 0.31328 0.31829 0.33212 0.34414 0.34458 Eigenvalues --- 0.34557 0.34674 0.34747 0.34878 0.35193 Eigenvalues --- 0.35338 0.35436 0.35472 0.35539 0.35626 Eigenvalues --- 0.35676 0.35710 0.35729 0.35980 0.36194 Eigenvalues --- 0.36294 0.40799 0.41243 0.41410 0.41858 Eigenvalues --- 0.42341 0.42677 0.44137 0.44485 0.45399 Eigenvalues --- 0.45711 0.46289 0.46412 0.46887 0.47139 Eigenvalues --- 0.47221 0.48335 0.49083 0.49755 0.50970 Eigenvalues --- 0.51257 0.53188 0.53734 0.55401 0.59832 Eigenvalues --- 0.62143 0.63861 1.25663 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-7.51092151D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.44659441D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000570 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14550 A28 2.11001 -0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 -0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 -0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 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2.10392 A59 2.25221 0.00000 0.00000 0.00000 0.00000 2.25221 A60 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 -0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08916 0.00000 0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 -0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 0.00000 0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A74 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A75 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A77 2.09285 0.00000 0.00000 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0.00000 0.00000 -0.00142 D121 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-6.917292D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778972 2.571628 2 9 0 -3.577950 -1.141531 1.742138 3 9 0 -7.049227 -1.128222 -1.422023 4 8 0 -0.882562 0.275581 -1.279001 5 7 0 -2.123220 2.064600 0.713491 6 7 0 1.551767 -1.020311 0.239905 7 7 0 -1.800099 2.771366 -0.406081 8 7 0 -3.448389 3.818613 0.736221 9 7 0 8.669030 0.995251 -1.657398 10 6 0 -1.573941 -0.217080 -0.145681 11 6 0 -0.893070 -1.575057 0.259507 12 6 0 -1.444150 0.809580 1.015616 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817746 -2.545988 -0.933348 15 6 0 0.480078 -1.401032 0.869800 16 6 0 -3.987632 -0.912015 0.464220 17 6 0 -3.547646 -0.258111 -1.777350 18 6 0 2.666311 -0.991909 1.061876 19 6 0 -5.327000 -1.141924 0.182987 20 6 0 -4.884465 -0.474665 -2.111948 21 6 0 -3.106096 2.705556 1.374905 22 6 0 2.426609 -1.372711 2.361092 23 6 0 -5.751809 -0.913171 -1.120120 24 6 0 3.961477 -0.571615 0.496732 25 6 0 -2.626069 3.808180 -0.345809 26 6 0 5.140292 -0.573738 1.265529 27 6 0 4.034169 -0.154710 -0.844845 28 6 0 6.350453 -0.172440 0.718026 29 6 0 5.239572 0.248561 -1.403874 30 6 0 6.409262 0.243009 -0.624700 31 6 0 7.655318 0.657674 -1.194228 32 1 0 -1.532361 -2.017115 1.027979 33 1 0 -0.385845 1.023949 1.176969 34 1 0 -1.875796 0.421026 1.936863 35 1 0 -0.169073 -2.144321 -1.712797 36 1 0 -1.810880 -2.717465 -1.355359 37 1 0 -0.414382 -3.507625 -0.605147 38 1 0 -1.073540 1.232823 -1.346125 39 1 0 -2.850977 0.076227 -2.536225 40 1 0 -6.007231 -1.485301 0.952576 41 1 0 -5.250240 -0.309639 -3.118745 42 1 0 -3.528007 2.336161 2.298740 43 1 0 3.116160 -1.435546 3.189719 44 1 0 -2.627397 4.577367 -1.105641 45 1 0 5.118944 -0.893868 2.301313 46 1 0 3.130193 -0.150680 -1.441454 47 1 0 7.251160 -0.179613 1.321763 48 1 0 5.281564 0.568409 -2.439286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799378 4.697004 0.000000 4 O 4.664951 4.289592 6.326047 0.000000 5 N 5.154163 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346531 8.760750 3.148391 4.821462 7 N 6.012500 4.804826 6.617572 2.798714 1.362852 8 N 7.242320 5.062774 6.488083 4.816395 2.198443 9 N 9.384058 12.888413 15.862791 9.586137 11.101229 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741721 2.981236 6.412023 2.421942 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921362 4.092609 6.409385 2.843402 5.066938 15 C 1.766359 4.158835 7.875107 3.047157 4.337303 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282988 10.028958 4.436297 5.692383 19 C 6.574144 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043646 3.893274 6.170003 4.229905 1.346974 22 C 1.723820 6.040801 10.206037 5.188233 5.935541 23 C 7.539401 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662819 11.190488 5.228353 6.634768 25 C 7.157132 5.455752 6.714955 4.048446 2.101201 26 C 4.722808 8.749702 12.494589 6.593234 7.747527 27 C 5.000042 8.100040 11.141029 4.954582 6.728090 28 C 6.100675 10.028017 13.603115 7.517004 8.763989 29 C 6.319860 9.464589 12.365696 6.123467 7.873496 30 C 6.794617 10.356799 13.551639 7.321193 8.826789 31 C 8.221954 11.749285 14.814349 8.546846 10.061741 32 H 2.777719 2.336901 6.101513 3.316753 4.136233 33 H 3.335421 3.898494 7.469087 2.615065 2.077556 34 H 3.494962 2.318799 6.359769 3.368894 2.063781 35 H 4.400179 4.956067 6.960856 2.559917 5.236466 36 H 4.789075 3.898794 5.474524 3.134634 5.219755 37 H 3.803973 4.595249 7.095774 3.871165 5.975670 38 H 5.272434 4.631089 6.425661 0.978411 2.456766 39 H 6.527215 4.507307 4.507488 2.344145 3.878648 40 H 6.968906 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952773 3.522306 6.184255 4.903529 2.135459 43 H 2.455541 6.855148 11.166813 6.235959 6.770069 44 H 8.088955 6.459039 7.225401 4.645413 3.142838 45 H 4.451578 8.718370 12.727236 7.085501 7.982647 46 H 4.934780 7.491076 10.226267 4.038600 6.095047 47 H 6.796706 10.879873 14.592097 8.551527 9.658442 48 H 7.142981 9.944808 12.488466 6.279209 8.185928 6 7 8 9 10 6 N 0.000000 7 N 5.101874 0.000000 8 N 6.975893 2.262398 0.000000 9 N 7.636601 10.692195 12.670147 0.000000 10 C 3.250217 3.008282 4.536311 10.424657 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595240 2.448781 3.626198 10.462117 1.555470 13 C 4.699196 3.474891 4.472070 11.876738 1.542523 14 C 3.052672 5.432981 7.086317 10.152022 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544996 4.371500 4.769026 12.974205 2.584728 17 C 5.536630 3.756598 4.790362 12.281387 2.561159 18 C 1.385153 6.022121 7.786958 6.883015 4.476414 19 C 6.880077 5.300931 5.333121 14.277373 3.879280 20 C 6.874156 4.791660 5.348515 13.640545 3.859031 21 C 6.071738 2.209496 1.328148 12.278990 3.633385 22 C 2.321416 6.534193 8.006601 7.792517 4.860432 23 C 7.429897 5.449925 5.580460 14.556488 4.346108 24 C 2.464546 6.722078 8.616122 5.408919 5.583837 25 C 6.411841 1.326968 1.359084 11.713757 4.165302 26 C 3.758835 7.883718 9.661177 4.843265 6.870199 27 C 2.843988 6.541644 8.618337 4.844026 5.651868 28 C 4.896414 8.738484 10.580460 3.518798 7.971449 29 C 4.232251 7.544342 9.633584 3.518949 6.944338 30 C 5.093013 8.592670 10.574040 2.595936 8.010785 31 C 6.490432 9.720791 11.705147 1.164516 9.329730 32 H 3.335644 5.005773 6.149147 10.970596 2.149264 33 H 2.968405 2.749477 4.169362 9.488162 2.168208 34 H 4.087213 3.319520 3.931690 11.155348 2.198928 35 H 2.835090 5.341510 7.232440 9.379342 2.853728 36 H 4.090549 5.570324 7.055243 11.122230 2.787721 37 H 3.281247 6.433161 8.042278 10.192718 3.519002 38 H 3.805830 1.943884 4.081958 9.750436 1.947738 39 H 5.319159 3.592441 5.007121 11.589974 2.726087 40 H 7.606745 6.137192 5.892876 15.111510 4.740107 41 H 7.619244 5.362332 5.928734 14.056470 4.728937 42 H 6.427194 3.239001 2.155334 12.892509 4.038887 43 H 3.364692 7.402532 8.758946 7.761293 5.882738 44 H 7.114064 2.106050 2.154574 11.863611 5.001801 45 H 4.121910 8.284749 9.902332 5.642984 7.158249 46 H 2.464681 5.823927 7.985943 5.660257 4.879786 47 H 5.861764 9.675691 11.437177 3.502294 8.946351 48 H 4.859371 7.690051 9.841735 3.502637 7.271559 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934403 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830305 4.512656 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488139 5.952537 4.305198 2.232462 19 C 4.455692 4.424721 2.458307 4.852934 5.853290 20 C 4.771362 4.823557 2.447817 4.713563 6.207036 21 C 4.946235 2.546739 3.675934 6.176026 5.475385 22 C 3.934193 4.642788 6.244138 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200572 6.560047 24 C 4.962841 5.603369 7.088690 5.365096 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732823 8.383655 6.650041 4.749590 27 C 5.245442 5.865420 7.108904 5.409910 4.138223 28 C 7.392307 7.861855 9.489777 7.729415 5.999481 29 C 6.610727 7.130275 8.379837 6.687451 5.526620 30 C 7.577021 8.042868 9.495495 7.752640 6.331795 31 C 8.953958 9.365191 10.796292 9.062248 7.744840 32 H 1.093004 2.828098 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593204 34 H 2.786327 1.089031 2.834830 4.261544 3.163647 35 H 2.176745 4.218482 3.560804 1.090713 2.764722 36 H 2.180657 4.265684 2.717704 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809885 3.776406 39 H 3.791603 3.890057 2.135245 3.685004 4.987909 40 H 5.161690 5.108048 3.433496 5.622501 6.488385 41 H 5.656748 5.729913 3.432546 5.424410 7.066554 42 H 5.137994 2.884323 3.975816 6.451921 5.663323 43 H 4.967850 5.528449 7.248788 5.805892 3.511715 44 H 6.536347 4.482859 5.100822 7.351647 7.021398 45 H 6.385710 6.901373 8.648657 6.959657 4.881139 46 H 4.594427 5.280521 6.270740 4.645632 3.732075 47 H 8.330914 8.756749 10.470225 8.705889 6.895193 48 H 7.071354 7.565035 8.629143 7.012055 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681207 6.871165 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349138 6.862209 4.599586 5.043267 22 C 6.704689 7.352602 1.374930 8.057038 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956460 7.852175 1.474276 9.311256 9.223084 25 C 4.978980 4.408326 7.282287 5.663761 5.153868 26 C 9.169270 9.210808 2.517325 10.538450 10.578890 27 C 8.163115 7.639645 2.491490 9.469029 9.013875 28 C 10.367612 10.208163 3.789811 11.729837 11.589800 29 C 9.485673 8.809733 3.773640 10.775157 10.174505 30 C 10.517377 10.035922 4.287102 11.845262 11.413817 31 C 11.864765 11.255447 5.718507 13.178613 12.624205 32 H 2.750896 3.876253 4.322157 3.984879 4.845090 33 H 4.150763 4.513165 3.659587 5.485802 5.770649 34 H 2.899228 4.129368 4.836602 4.174889 5.123204 35 H 4.565016 3.869975 4.131134 5.585965 5.018166 36 H 3.362851 3.040206 5.372691 4.148727 3.879369 37 H 4.544101 4.663769 4.312593 5.509220 5.608113 38 H 4.045937 2.920623 4.973367 5.105833 4.245603 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688251 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758639 4.831681 7.139710 4.450827 5.403229 43 H 7.626683 8.394310 2.219661 8.967363 9.645774 44 H 5.869243 4.967887 7.983627 6.454356 5.624058 45 H 9.290046 9.599450 2.749768 10.661453 10.941699 46 H 7.407742 6.687144 2.681326 8.668649 8.049178 47 H 11.295230 11.234984 4.663498 12.666213 12.615499 48 H 9.825477 8.892483 4.640288 11.060886 10.224642 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130315 8.900367 0.000000 24 C 7.839746 2.544290 9.852857 0.000000 25 C 2.099300 7.726481 5.714977 7.955390 0.000000 26 C 8.875170 3.033594 11.155465 1.407359 9.061676 27 C 8.005735 3.787587 9.819186 1.406742 7.766100 28 C 9.906598 4.420053 12.263450 2.432184 9.876995 29 C 9.132832 4.971544 11.056247 2.432801 8.698201 30 C 10.030185 5.233262 12.225950 2.812984 9.717275 31 C 11.251769 6.640946 13.499041 4.244404 10.786678 32 H 4.990053 4.226806 4.861766 5.705606 6.084206 33 H 3.204177 3.880210 6.150010 4.680571 3.884507 34 H 2.654903 4.680615 5.113580 6.093690 4.152868 35 H 6.456107 4.891781 5.747516 4.941343 6.583141 36 H 6.208147 5.794539 4.340707 6.430787 6.653403 37 H 7.054754 4.629003 5.956888 5.383534 7.647210 38 H 3.701923 5.725671 5.151948 5.657164 3.169139 39 H 4.719682 7.344117 3.376254 7.485189 4.333126 40 H 5.114512 8.551389 2.165327 10.020866 6.413969 41 H 5.820794 9.491720 2.147167 9.899294 5.615325 42 H 1.080709 7.015489 5.214600 8.233757 3.158159 43 H 7.691472 1.079838 9.873625 2.951798 8.542237 44 H 3.144191 8.541935 6.317291 8.514275 1.081201 45 H 9.025817 2.735239 11.396484 2.167969 9.439371 46 H 7.414935 4.055582 8.920460 2.150531 7.071602 47 H 10.751734 5.077399 13.250589 3.414141 10.781602 48 H 9.458769 5.912897 11.210291 3.415039 8.798263 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753141 5.001349 6.857090 6.237570 7.073143 34 H 7.117987 6.557214 8.337202 7.862489 8.673839 35 H 6.287012 4.730660 7.231973 5.922395 7.082217 36 H 7.731973 6.402573 8.796786 7.649088 8.767497 37 H 6.554504 5.575760 7.657496 6.834771 7.786511 38 H 6.978259 5.316504 7.832698 6.389639 7.582382 39 H 8.873340 7.093612 9.763109 8.171224 9.456943 40 H 11.189109 10.287415 12.429440 11.621089 12.635037 41 H 11.280725 9.560067 12.219481 10.643708 11.936066 42 H 9.201872 8.559969 10.313860 9.743606 10.567739 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617345 8.175392 10.319313 8.984248 10.033901 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391485 3.253424 0.000000 34 H 10.035032 2.624605 1.777895 0.000000 35 H 8.327136 3.063754 4.293678 4.776392 0.000000 36 H 10.051191 2.499673 4.737255 4.548963 1.775327 37 H 9.100373 2.477619 4.869488 4.902229 1.773601 38 H 8.749104 4.050800 2.623462 3.475721 3.515339 39 H 10.607604 4.338707 4.556629 4.591120 3.577915 40 H 13.995226 4.506992 6.160087 4.655283 6.451558 41 H 13.084070 5.825240 6.625251 6.122084 5.582204 42 H 11.835747 4.954640 3.585172 2.555093 6.888366 43 H 6.648647 5.159466 4.729093 5.471392 5.943886 44 H 11.004821 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936739 7.126581 6.755726 46 H 4.603403 5.596524 4.538547 6.066283 3.864374 47 H 2.682276 8.978472 7.732617 9.167358 8.253999 48 H 2.681948 8.070715 6.738274 8.390483 6.131570 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018523 4.843075 0.000000 39 H 3.206394 4.744475 2.431735 0.000000 40 H 4.945114 6.147866 6.083874 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468392 7.230288 4.530651 5.379829 4.749977 43 H 6.824718 5.582047 6.726638 8.407058 9.393804 44 H 7.344633 8.397323 3.695712 4.728301 7.239853 45 H 8.044825 6.774728 7.494896 9.373499 11.223219 46 H 5.568662 4.953029 4.426572 6.084768 9.539659 47 H 9.784081 8.576082 8.855124 10.816779 13.327643 48 H 7.891428 7.240299 6.482576 8.147998 11.964922 41 42 43 44 45 41 H 0.000000 42 H 6.270205 0.000000 43 H 10.538550 7.691851 0.000000 44 H 5.900400 4.174195 9.359150 0.000000 45 H 11.714876 9.230539 2.256950 10.077080 0.000000 46 H 8.548112 8.031504 4.806125 7.457684 4.302994 47 H 13.267254 11.111888 4.707956 11.229739 2.452758 48 H 10.590162 10.157873 6.355353 8.966718 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368653944 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 919. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1349 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1349 325. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000652 -0.000003406 -0.000002350 2 9 0.000000440 -0.000002915 -0.000000881 3 9 -0.000000059 0.000000854 -0.000000223 4 8 -0.000000240 0.000001548 0.000000643 5 7 -0.000000186 -0.000001468 0.000003450 6 7 0.000000284 -0.000000116 -0.000001494 7 7 -0.000000360 0.000000395 0.000003983 8 7 -0.000000266 -0.000001711 0.000005768 9 7 -0.000000323 0.000003557 -0.000000028 10 6 0.000000006 -0.000000055 0.000000035 11 6 0.000000275 -0.000000540 -0.000001882 12 6 0.000000077 -0.000001699 0.000001444 13 6 -0.000000012 0.000000192 0.000000052 14 6 0.000000206 0.000001121 -0.000003190 15 6 0.000000385 -0.000001106 -0.000001856 16 6 0.000000191 -0.000001267 -0.000000320 17 6 -0.000000289 0.000001881 0.000000306 18 6 0.000000254 -0.000001065 -0.000001728 19 6 0.000000209 -0.000001064 -0.000000546 20 6 -0.000000305 0.000002119 0.000000291 21 6 -0.000000393 -0.000002060 0.000004265 22 6 0.000000614 -0.000002827 -0.000002184 23 6 -0.000000094 0.000000628 -0.000000138 24 6 0.000000129 -0.000000103 -0.000001305 25 6 -0.000000893 0.000000159 0.000005951 26 6 0.000000292 -0.000000962 -0.000001505 27 6 -0.000000111 0.000001740 -0.000000771 28 6 0.000000155 0.000000012 -0.000001340 29 6 -0.000000156 0.000002662 -0.000000321 30 6 -0.000000023 0.000001827 -0.000000686 31 6 -0.000000667 0.000002641 -0.000000098 32 1 0.000000452 -0.000001645 -0.000002346 33 1 0.000000073 -0.000001663 0.000001581 34 1 0.000000228 -0.000002938 0.000001030 35 1 0.000000026 0.000002288 -0.000002753 36 1 0.000000160 0.000001548 -0.000003263 37 1 0.000000413 0.000000740 -0.000004565 38 1 -0.000000456 0.000001671 0.000002018 39 1 -0.000000439 0.000003007 0.000000702 40 1 0.000000372 -0.000002216 -0.000000886 41 1 -0.000000485 0.000003432 0.000000589 42 1 0.000000046 -0.000003697 0.000003887 43 1 0.000000742 -0.000003879 -0.000002336 44 1 -0.000000854 0.000001028 0.000006813 45 1 0.000000486 -0.000002382 -0.000001927 46 1 -0.000000241 0.000002402 -0.000000599 47 1 0.000000212 -0.000000734 -0.000001317 48 1 -0.000000530 0.000004067 0.000000029 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006813 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000043 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 93 Trust test= 0.00D+00 RLast= 1.34D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00235 0.00271 0.00311 0.00526 Eigenvalues --- 0.00701 0.00964 0.01422 0.01447 0.01477 Eigenvalues --- 0.01747 0.01773 0.01968 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02132 Eigenvalues --- 0.02146 0.02153 0.02162 0.02168 0.02192 Eigenvalues --- 0.02200 0.02228 0.02236 0.02270 0.02410 Eigenvalues --- 0.02445 0.02689 0.02921 0.03784 0.04717 Eigenvalues --- 0.04840 0.04990 0.05337 0.05506 0.05626 Eigenvalues --- 0.05631 0.05866 0.05988 0.06617 0.07284 Eigenvalues --- 0.07944 0.08303 0.08418 0.09418 0.12579 Eigenvalues --- 0.14272 0.14962 0.15742 0.15985 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16015 0.16048 Eigenvalues --- 0.16077 0.16096 0.16158 0.16419 0.17367 Eigenvalues --- 0.17780 0.18890 0.19522 0.20276 0.21993 Eigenvalues --- 0.22451 0.22774 0.23060 0.24009 0.24056 Eigenvalues --- 0.24246 0.24435 0.24917 0.24991 0.25083 Eigenvalues --- 0.25124 0.25636 0.25816 0.26192 0.26498 Eigenvalues --- 0.27843 0.28660 0.28780 0.29034 0.30821 Eigenvalues --- 0.31486 0.31893 0.33158 0.34401 0.34445 Eigenvalues --- 0.34557 0.34686 0.34750 0.34884 0.35190 Eigenvalues --- 0.35353 0.35436 0.35474 0.35539 0.35628 Eigenvalues --- 0.35677 0.35712 0.35727 0.35986 0.36217 Eigenvalues --- 0.36287 0.40801 0.41270 0.41426 0.41879 Eigenvalues --- 0.42365 0.42678 0.44132 0.44757 0.45483 Eigenvalues --- 0.45681 0.46310 0.46419 0.46883 0.47157 Eigenvalues --- 0.47217 0.48311 0.49095 0.49773 0.51187 Eigenvalues --- 0.51444 0.53262 0.53716 0.55402 0.59738 Eigenvalues --- 0.62270 0.63832 1.25691 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-1.85146439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.23158105D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50983 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85860 0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 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0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000512 0.000006 NO RMS Displacement 0.000077 0.000004 NO Predicted change in Energy=-1.270104D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764627 -1.778929 2.571625 2 9 0 -3.577953 -1.141568 1.742118 3 9 0 -7.049214 -1.128231 -1.422060 4 8 0 -0.882562 0.275625 -1.278978 5 7 0 -2.123250 2.064597 0.713537 6 7 0 1.551776 -1.020303 0.239893 7 7 0 -1.800127 2.771388 -0.406019 8 7 0 -3.448446 3.818589 0.736284 9 7 0 8.669065 0.995153 -1.657427 10 6 0 -1.573944 -0.217062 -0.145673 11 6 0 -0.893063 -1.575041 0.259496 12 6 0 -1.444169 0.809578 1.015643 13 6 0 -3.058588 -0.466734 -0.481637 14 6 0 -0.817735 -2.545955 -0.933372 15 6 0 0.480084 -1.401013 0.869790 16 6 0 -3.987631 -0.912031 0.464203 17 6 0 -3.547640 -0.258079 -1.777352 18 6 0 2.666316 -0.991890 1.061868 19 6 0 -5.326995 -1.141949 0.182959 20 6 0 -4.884455 -0.474639 -2.111961 21 6 0 -3.106144 2.705527 1.374951 22 6 0 2.426609 -1.372675 2.361088 23 6 0 -5.751801 -0.913174 -1.120146 24 6 0 3.961487 -0.571614 0.496722 25 6 0 -2.626113 3.808189 -0.345737 26 6 0 5.140278 -0.573620 1.265556 27 6 0 4.034210 -0.154846 -0.844896 28 6 0 6.350445 -0.172348 0.718048 29 6 0 5.239619 0.248399 -1.403930 30 6 0 6.409285 0.242960 -0.624720 31 6 0 7.655347 0.657599 -1.194252 32 1 0 -1.532350 -2.017114 1.027963 33 1 0 -0.385866 1.023955 1.177004 34 1 0 -1.875815 0.421005 1.936882 35 1 0 -0.169068 -2.144273 -1.712818 36 1 0 -1.810868 -2.717435 -1.355383 37 1 0 -0.414362 -3.507593 -0.605186 38 1 0 -1.073550 1.232865 -1.346088 39 1 0 -2.850971 0.076280 -2.536218 40 1 0 -6.007227 -1.485347 0.952537 41 1 0 -5.250227 -0.309596 -3.118756 42 1 0 -3.528059 2.336108 2.298774 43 1 0 3.116158 -1.435508 3.189717 44 1 0 -2.627444 4.577390 -1.105554 45 1 0 5.118905 -0.893632 2.301376 46 1 0 3.130252 -0.150905 -1.441534 47 1 0 7.251133 -0.179430 1.321816 48 1 0 5.281635 0.568138 -2.439375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466802 0.000000 3 F 8.799378 4.697005 0.000000 4 O 4.664930 4.289591 6.326048 0.000000 5 N 5.154127 3.667920 6.246603 2.951244 0.000000 6 N 2.575285 5.346541 8.760751 3.148397 4.821489 7 N 6.012464 4.804829 6.617574 2.798716 1.362853 8 N 7.242284 5.062770 6.488067 4.816392 2.198443 9 N 9.384058 12.888442 15.862801 9.586163 11.101316 10 C 3.910506 2.904224 5.695435 1.416027 2.499189 11 C 2.852271 3.097531 6.397301 2.406653 3.868653 12 C 3.741688 2.981237 6.412023 2.421941 1.458593 13 C 5.065692 2.381223 4.152959 2.433504 2.951430 14 C 3.921378 4.092597 6.409375 2.843407 5.066939 15 C 1.766360 4.158838 7.875108 3.047151 4.337306 16 C 5.270360 1.361466 3.602502 3.753753 3.521137 17 C 6.310486 3.628793 3.625523 2.763305 3.691645 18 C 2.552493 6.282996 10.028959 4.436293 5.692398 19 C 6.574142 2.343102 2.354211 4.888738 4.563709 20 C 7.453139 4.123792 2.364176 4.155948 4.696319 21 C 6.043612 3.893270 6.169990 4.229903 1.346974 22 C 1.723819 6.040804 10.206037 5.188217 5.935527 23 C 7.539399 3.601434 1.349327 5.014774 5.039434 24 C 3.997842 7.662833 11.190491 5.228359 6.634805 25 C 7.157095 5.455752 6.714949 4.048446 2.101201 26 C 4.722807 8.749699 12.494582 6.593214 7.747499 27 C 5.000043 8.100079 11.141045 4.954632 6.728220 28 C 6.100673 10.028021 13.603112 7.516994 8.763986 29 C 6.319861 9.464629 12.365713 6.123517 7.873632 30 C 6.794617 10.356822 13.551647 7.321213 8.826859 31 C 8.221954 11.749311 14.814358 8.546870 10.061822 32 H 2.777721 2.336897 6.101517 3.316753 4.136229 33 H 3.335381 3.898496 7.469086 2.615063 2.077556 34 H 3.494932 2.318802 6.359771 3.368894 2.063781 35 H 4.400195 4.956057 6.960840 2.559922 5.236470 36 H 4.789088 3.898776 5.474512 3.134645 5.219755 37 H 3.804001 4.595239 7.095767 3.871169 5.975670 38 H 5.272407 4.631089 6.425660 0.978411 2.456766 39 H 6.527206 4.507307 4.507487 2.344147 3.878646 40 H 6.968906 2.577400 2.617629 5.860279 5.267306 41 H 8.409391 5.207377 2.604860 4.775328 5.486461 42 H 5.952742 3.522299 6.184237 4.903525 2.135459 43 H 2.455540 6.855149 11.166813 6.235943 6.770052 44 H 8.088918 6.459039 7.225395 4.645414 3.142838 45 H 4.451575 8.718348 12.727220 7.085458 7.982554 46 H 4.934784 7.491133 10.226294 4.038692 6.095249 47 H 6.796703 10.879865 14.592087 8.551503 9.658401 48 H 7.142983 9.944862 12.488492 6.279284 8.186120 6 7 8 9 10 6 N 0.000000 7 N 5.101899 0.000000 8 N 6.975923 2.262398 0.000000 9 N 7.636602 10.692287 12.670268 0.000000 10 C 3.250228 3.008284 4.536308 10.424687 0.000000 11 C 2.507061 4.489668 5.987366 10.085375 1.572217 12 C 3.595266 2.448781 3.626199 10.462181 1.555470 13 C 4.699202 3.474893 4.472060 11.876760 1.542522 14 C 3.052662 5.432986 7.086312 10.151998 2.572171 15 C 1.300090 4.923006 6.534174 8.898755 2.579135 16 C 5.545003 4.371503 4.769017 12.974228 2.584727 17 C 5.536633 3.756598 4.790348 12.281403 2.561159 18 C 1.385154 6.022131 7.786978 6.883015 4.476418 19 C 6.880082 5.300934 5.333109 14.277392 3.879279 20 C 6.874157 4.791660 5.348498 13.640557 3.859031 21 C 6.071769 2.209496 1.328147 12.279097 3.633381 22 C 2.321416 6.534175 8.006590 7.792517 4.860424 23 C 7.429900 5.449927 5.580444 14.556502 4.346108 24 C 2.464547 6.722112 8.616169 5.408919 5.583849 25 C 6.411868 1.326968 1.359084 11.713870 4.165301 26 C 3.758837 7.883683 9.661149 4.843265 6.870187 27 C 2.843987 6.541784 8.618495 4.844026 5.651918 28 C 4.896416 8.738474 10.580462 3.518797 7.971447 29 C 4.232251 7.544489 9.633755 3.518949 6.944387 30 C 5.093014 8.592742 10.574134 2.595936 8.010809 31 C 6.490432 9.720875 11.705257 1.164516 9.329757 32 H 3.335643 5.005772 6.149141 10.970594 2.149264 33 H 2.968438 2.749476 4.169366 9.488234 2.168208 34 H 4.087238 3.319520 3.931689 11.155410 2.198929 35 H 2.835082 5.341516 7.232437 9.379320 2.853728 36 H 4.090542 5.570330 7.055235 11.122209 2.787722 37 H 3.281229 6.433165 8.042273 10.192672 3.519002 38 H 3.805843 1.943886 4.081956 9.750486 1.947737 39 H 5.319161 3.592440 5.007107 11.589989 2.726088 40 H 7.606750 6.137195 5.892866 15.111530 4.740106 41 H 7.619243 5.362331 5.928715 14.056477 4.728937 42 H 6.427224 3.239001 2.155334 12.892614 4.038881 43 H 3.364692 7.402510 8.758933 7.761294 5.882729 44 H 7.114090 2.106050 2.154574 11.863731 5.001800 45 H 4.121913 8.284646 9.902224 5.642983 7.158214 46 H 2.464678 5.824150 7.986178 5.660256 4.879867 47 H 5.861765 9.675641 11.437132 3.502294 8.946335 48 H 4.859369 7.690266 9.841979 3.502637 7.271628 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545028 0.000000 14 C 1.539897 3.930736 3.090088 0.000000 15 C 1.512706 2.934406 3.901466 2.499324 0.000000 16 C 3.171409 3.120453 1.398578 3.830295 4.512658 17 C 3.595819 3.655859 1.400567 3.660473 4.953405 18 C 3.695003 4.488152 5.952539 4.305196 2.232462 19 C 4.455691 4.424722 2.458307 4.852923 5.853292 20 C 4.771363 4.823556 2.447817 4.713559 6.207036 21 C 4.946233 2.546739 3.675924 6.176020 5.475389 22 C 3.934192 4.642777 6.244134 4.770307 2.452292 23 C 5.093997 5.107363 2.803640 5.200564 6.560047 24 C 4.962842 5.603399 7.088698 5.365086 3.598228 25 C 5.687612 3.498859 4.298892 6.632548 6.185609 26 C 6.198081 6.732803 8.383645 6.650061 4.749591 27 C 5.245441 5.865523 7.108939 5.409861 4.138223 28 C 7.392309 7.861854 9.489774 7.729425 5.999482 29 C 6.610727 7.130377 8.379874 6.687404 5.526621 30 C 7.577022 8.042922 9.495513 7.752621 6.331796 31 C 8.953959 9.365251 10.796312 9.062226 7.744841 32 H 1.093004 2.828094 2.648012 2.153412 2.110566 33 H 2.802472 1.091788 3.480903 4.169467 2.593207 34 H 2.786328 1.089031 2.834831 4.261543 3.163652 35 H 2.176745 4.218486 3.560796 1.090713 2.764724 36 H 2.180657 4.265683 2.717699 1.092617 3.454392 37 H 2.170620 4.724993 4.031627 1.093235 2.722731 38 H 3.239570 2.427819 2.752506 3.809890 3.776402 39 H 3.791607 3.890057 2.135246 3.685008 4.987908 40 H 5.161688 5.108049 3.433496 5.622488 6.488387 41 H 5.656750 5.729912 3.432546 5.424407 7.066552 42 H 5.137990 2.884322 3.975804 6.451912 5.663328 43 H 4.967849 5.528435 7.248783 5.805900 3.511714 44 H 6.536348 4.482859 5.100819 7.351649 7.021398 45 H 6.385715 6.901302 8.648630 6.959702 4.881140 46 H 4.594424 5.280680 6.270797 4.645546 3.732075 47 H 8.330917 8.756720 10.470211 8.705914 6.895193 48 H 7.071352 7.565175 8.629196 7.011985 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681212 6.871164 0.000000 19 C 1.387753 2.791084 8.042887 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833172 4.349125 6.862230 4.599575 5.043253 22 C 6.704688 7.352596 1.374930 8.057039 8.617790 23 C 2.371172 2.391525 8.696670 1.389561 1.388632 24 C 7.956470 7.852178 1.474275 9.311263 9.223086 25 C 4.978977 4.408318 7.282302 5.663757 5.153859 26 C 9.169264 9.210797 2.517325 10.538445 10.578879 27 C 8.163149 7.639671 2.491490 9.469056 9.013895 28 C 10.367612 10.208157 3.789811 11.729837 11.589794 29 C 9.485708 8.809761 3.773640 10.775186 10.174526 30 C 10.517396 10.035934 4.287102 11.845277 11.413825 31 C 11.864786 11.255461 5.718507 13.178630 12.624215 32 H 2.750897 3.876259 4.322156 3.984881 4.845096 33 H 4.150764 4.513164 3.659604 5.485802 5.770648 34 H 2.899231 4.129369 4.836618 4.174892 5.123204 35 H 4.565004 3.869967 4.131134 5.585950 5.018154 36 H 3.362836 3.040208 5.372689 4.148710 3.879366 37 H 4.544093 4.663770 4.312587 5.509212 5.608112 38 H 4.045936 2.920621 4.973368 5.105832 4.245601 39 H 3.357273 1.083061 6.672906 3.874106 2.149084 40 H 2.155442 3.874022 8.688257 1.083000 3.416620 41 H 3.846384 2.168138 8.978574 3.405881 1.083820 42 H 3.758626 4.831666 7.139733 4.450812 5.403211 43 H 7.626682 8.394303 2.219662 8.967364 9.645770 44 H 5.869241 4.967880 7.983640 6.454353 5.624051 45 H 9.290024 9.599425 2.749769 10.661435 10.941678 46 H 7.407793 6.687190 2.681327 8.668690 8.049212 47 H 11.295221 11.234969 4.663497 12.666205 12.615485 48 H 9.825525 8.892525 4.640288 11.060925 10.224675 21 22 23 24 25 21 C 0.000000 22 C 6.943742 0.000000 23 C 5.130302 8.900367 0.000000 24 C 7.839791 2.544290 9.852861 0.000000 25 C 2.099300 7.726465 5.714971 7.955431 0.000000 26 C 8.875147 3.033591 11.155458 1.407359 9.061641 27 C 8.005879 3.787588 9.819207 1.406742 7.766255 28 C 9.906602 4.420051 12.263447 2.432185 9.876989 29 C 9.132985 4.971546 11.056270 2.432801 8.698369 30 C 10.030269 5.233262 12.225960 2.812984 9.717361 31 C 11.251866 6.640945 13.499053 4.244404 10.786780 32 H 4.990046 4.226806 4.861771 5.705605 6.084202 33 H 3.204181 3.880195 6.150010 4.680609 3.884508 34 H 2.654903 4.680608 5.113582 6.093721 4.152868 35 H 6.456105 4.891791 5.747501 4.941336 6.583144 36 H 6.208137 5.794545 4.340696 6.430779 6.653403 37 H 7.054749 4.629015 5.956882 5.383514 7.647210 38 H 3.701921 5.725654 5.151947 5.657180 3.169139 39 H 4.719671 7.344110 3.376254 7.485191 4.333118 40 H 5.114503 8.551392 2.165327 10.020875 6.413967 41 H 5.820779 9.491715 2.147167 9.899293 5.615315 42 H 1.080709 7.015485 5.214583 8.233804 3.158159 43 H 7.691462 1.079838 9.873624 2.951799 8.542217 44 H 3.144190 8.541917 6.317286 8.514314 1.081201 45 H 9.025721 2.735234 11.396466 2.167969 9.439261 46 H 7.415148 4.055586 8.920494 2.150531 7.071841 47 H 10.751696 5.077396 13.250579 3.414141 10.781550 48 H 9.458982 5.912899 11.210323 3.415039 8.798507 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831112 6.161350 8.101708 7.543621 8.420740 33 H 5.753117 5.001472 6.857089 6.237691 7.073206 34 H 7.117971 6.557308 8.337204 7.862583 8.673891 35 H 6.287035 4.730608 7.231988 5.922346 7.082201 36 H 7.731992 6.402530 8.796796 7.649046 8.767482 37 H 6.554532 5.575676 7.657508 6.834689 7.786475 38 H 6.978233 5.316592 7.832687 6.389728 7.582421 39 H 8.873327 7.093639 9.763101 8.171252 9.456953 40 H 11.189106 10.287441 12.429441 11.621117 12.635053 41 H 11.280713 9.560081 12.219472 10.643724 11.936070 42 H 9.201854 8.560106 10.313869 9.743753 10.567823 43 H 2.922722 4.331399 4.262081 5.333500 5.311484 44 H 9.617306 8.175551 10.319304 8.984424 10.033991 45 H 1.084337 3.409017 2.131635 3.879188 3.393959 46 H 3.398121 1.083112 3.877357 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414673 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823752 0.000000 33 H 8.391554 3.253420 0.000000 34 H 10.035090 2.624600 1.777895 0.000000 35 H 8.327116 3.063754 4.293686 4.776395 0.000000 36 H 10.051172 2.499671 4.737258 4.548959 1.775327 37 H 9.100331 2.477620 4.869491 4.902228 1.773601 38 H 8.749151 4.050799 2.623460 3.475721 3.515344 39 H 10.607617 4.338715 4.556627 4.591121 3.577912 40 H 13.995244 4.506993 6.160088 4.655286 6.451543 41 H 13.084076 5.825247 6.625249 6.122084 5.582193 42 H 11.835844 4.954630 3.585176 2.555092 6.888360 43 H 6.648648 5.159465 4.729075 5.471383 5.943897 44 H 11.004928 7.017023 4.781385 5.205468 7.182836 45 H 4.589038 6.864619 5.936654 7.126516 6.755776 46 H 4.603402 5.596518 4.538736 6.066423 3.864275 47 H 2.682275 8.978474 7.732584 9.167333 8.254028 48 H 2.681948 8.070709 6.738437 8.390611 6.131494 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018531 4.843079 0.000000 39 H 3.206405 4.744481 2.431733 0.000000 40 H 4.945094 6.147855 6.083874 4.957020 0.000000 41 H 4.553719 6.319083 4.792303 2.498935 4.304749 42 H 6.468377 7.230279 4.530648 5.379816 4.749963 43 H 6.824724 5.582060 6.726619 8.407049 9.393807 44 H 7.344636 8.397324 3.695712 4.728293 7.239852 45 H 8.044868 6.774801 7.494831 9.373472 11.223204 46 H 5.568588 4.952890 4.426724 6.084816 9.539698 47 H 9.784106 8.576119 8.855091 10.816761 13.327636 48 H 7.891364 7.240180 6.482709 8.148042 11.964960 41 42 43 44 45 41 H 0.000000 42 H 6.270188 0.000000 43 H 10.538544 7.691845 0.000000 44 H 5.900390 4.174195 9.359128 0.000000 45 H 11.714855 9.230450 2.256939 10.076963 0.000000 46 H 8.548140 8.031702 4.806131 7.457930 4.302994 47 H 13.267239 11.111856 4.707951 11.229682 2.452757 48 H 10.590189 10.158074 6.355357 8.966979 4.963665 46 47 48 46 H 0.000000 47 H 4.961710 0.000000 48 H 2.478135 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690237 0.0620584 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1360528530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000003 -0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 550. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2831 2514. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000750 -0.000003543 -0.000002688 2 9 0.000000417 -0.000002925 -0.000000708 3 9 -0.000000127 0.000000844 -0.000000207 4 8 -0.000000362 0.000001621 0.000000529 5 7 -0.000000295 -0.000001116 0.000002937 6 7 -0.000000091 -0.000000288 -0.000001515 7 7 -0.000000561 0.000000016 0.000004533 8 7 -0.000000688 -0.000001107 0.000005941 9 7 -0.000000570 0.000003511 0.000000098 10 6 0.000000158 -0.000000093 0.000000410 11 6 0.000000149 -0.000000262 -0.000001777 12 6 -0.000000018 -0.000001289 0.000001469 13 6 -0.000000141 0.000000197 -0.000000405 14 6 0.000000278 0.000000961 -0.000003335 15 6 0.000000382 -0.000000964 -0.000001783 16 6 0.000000123 -0.000001287 -0.000000473 17 6 -0.000000301 0.000001834 0.000000475 18 6 0.000000292 -0.000001151 -0.000001505 19 6 0.000000192 -0.000001061 -0.000000458 20 6 -0.000000339 0.000002066 0.000000431 21 6 0.000000302 -0.000002979 0.000004450 22 6 0.000000537 -0.000002806 -0.000001900 23 6 0.000000127 0.000000737 -0.000000350 24 6 0.000000282 -0.000000111 -0.000001313 25 6 -0.000000465 -0.000000143 0.000005572 26 6 0.000000541 -0.000000950 -0.000001472 27 6 -0.000000204 0.000001838 -0.000001090 28 6 -0.000000015 -0.000000164 -0.000000981 29 6 -0.000000319 0.000002674 -0.000000344 30 6 -0.000000143 0.000001815 -0.000000646 31 6 -0.000000102 0.000002801 -0.000000403 32 1 0.000000539 -0.000001659 -0.000002385 33 1 -0.000000089 -0.000001670 0.000001619 34 1 0.000000264 -0.000002956 0.000000952 35 1 0.000000018 0.000002314 -0.000002729 36 1 0.000000194 0.000001559 -0.000003229 37 1 0.000000383 0.000000772 -0.000004561 38 1 -0.000000321 0.000001631 0.000001939 39 1 -0.000000413 0.000002968 0.000000807 40 1 0.000000358 -0.000002219 -0.000000868 41 1 -0.000000521 0.000003420 0.000000597 42 1 -0.000000089 -0.000003612 0.000003945 43 1 0.000000800 -0.000003837 -0.000002397 44 1 -0.000000910 0.000001193 0.000006697 45 1 0.000000498 -0.000002394 -0.000001943 46 1 -0.000000217 0.000002423 -0.000000560 47 1 0.000000244 -0.000000735 -0.000001336 48 1 -0.000000528 0.000004125 -0.000000038 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006697 RMS 0.000001855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000086 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 94 DE= -2.64D-11 DEPred=-1.27D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 2.19D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00044 0.00240 0.00300 0.00307 0.00528 Eigenvalues --- 0.00701 0.00964 0.01426 0.01447 0.01480 Eigenvalues --- 0.01738 0.01768 0.01964 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02125 0.02132 Eigenvalues --- 0.02146 0.02153 0.02162 0.02168 0.02192 Eigenvalues --- 0.02201 0.02228 0.02236 0.02270 0.02410 Eigenvalues --- 0.02445 0.02683 0.02923 0.03785 0.04590 Eigenvalues --- 0.04806 0.04909 0.05327 0.05503 0.05596 Eigenvalues --- 0.05625 0.05845 0.06002 0.06604 0.07255 Eigenvalues --- 0.07926 0.08287 0.08414 0.09416 0.12564 Eigenvalues --- 0.14131 0.14867 0.15624 0.15987 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16016 0.16049 Eigenvalues --- 0.16061 0.16093 0.16159 0.16362 0.17307 Eigenvalues --- 0.17784 0.18851 0.19461 0.20319 0.21976 Eigenvalues --- 0.22453 0.22763 0.22994 0.23993 0.24010 Eigenvalues --- 0.24238 0.24433 0.24920 0.24990 0.25064 Eigenvalues --- 0.25109 0.25623 0.25800 0.26182 0.26492 Eigenvalues --- 0.27725 0.28679 0.28720 0.29008 0.30837 Eigenvalues --- 0.31185 0.31793 0.33256 0.34380 0.34441 Eigenvalues --- 0.34556 0.34684 0.34743 0.34865 0.35197 Eigenvalues --- 0.35327 0.35436 0.35473 0.35539 0.35624 Eigenvalues --- 0.35674 0.35701 0.35731 0.35980 0.36195 Eigenvalues --- 0.36304 0.40792 0.41229 0.41413 0.41848 Eigenvalues --- 0.42354 0.42673 0.44121 0.44431 0.45401 Eigenvalues --- 0.45718 0.46257 0.46399 0.46881 0.47144 Eigenvalues --- 0.47193 0.48396 0.49099 0.49712 0.50741 Eigenvalues --- 0.51256 0.53152 0.53729 0.55397 0.59804 Eigenvalues --- 0.62169 0.63859 1.25587 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-8.87273253D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.15347 0.84653 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 -0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50983 0.00000 0.00000 -0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 -0.00000 2.97106 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 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 0.00000 2.63611 R31 2.04669 -0.00000 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0.00000 -0.00000 0.00000 0.00184 D80 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13961 D81 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D82 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D83 3.13295 -0.00000 0.00000 -0.00000 0.00000 3.13295 D84 -0.00728 -0.00000 0.00000 -0.00000 0.00000 -0.00728 D85 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D86 -3.14064 0.00000 0.00001 0.00000 0.00001 -3.14063 D87 3.14012 -0.00000 -0.00001 0.00000 -0.00000 3.14011 D88 -0.00012 -0.00000 0.00000 0.00000 0.00000 -0.00011 D89 -3.09586 0.00000 0.00008 0.00000 0.00008 -3.09577 D90 0.04624 0.00000 0.00008 0.00000 0.00008 0.04632 D91 0.04684 0.00000 0.00009 0.00000 0.00009 0.04693 D92 -3.09424 0.00000 0.00009 0.00000 0.00009 -3.09415 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-5.226783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778943 2.571633 2 9 0 -3.577953 -1.141543 1.742130 3 9 0 -7.049219 -1.128233 -1.422043 4 8 0 -0.882561 0.275600 -1.278989 5 7 0 -2.123236 2.064601 0.713507 6 7 0 1.551772 -1.020306 0.239903 7 7 0 -1.800112 2.771376 -0.406059 8 7 0 -3.448420 3.818602 0.736238 9 7 0 8.669045 0.995204 -1.657414 10 6 0 -1.573942 -0.217071 -0.145676 11 6 0 -0.893066 -1.575047 0.259508 12 6 0 -1.444161 0.809583 1.015627 13 6 0 -3.058588 -0.466742 -0.481634 14 6 0 -0.817740 -2.545975 -0.933350 15 6 0 0.480082 -1.401019 0.869801 16 6 0 -3.987631 -0.912022 0.464213 17 6 0 -3.547641 -0.258102 -1.777351 18 6 0 2.666314 -0.991897 1.061875 19 6 0 -5.326997 -1.141937 0.182974 20 6 0 -4.884458 -0.474660 -2.111955 21 6 0 -3.106123 2.705545 1.374917 22 6 0 2.426611 -1.372686 2.361095 23 6 0 -5.751804 -0.913178 -1.120133 24 6 0 3.961482 -0.571614 0.496729 25 6 0 -2.626092 3.808183 -0.345786 26 6 0 5.140294 -0.573719 1.265531 27 6 0 4.034181 -0.154739 -0.844858 28 6 0 6.350457 -0.172433 0.718025 29 6 0 5.239587 0.248520 -1.403889 30 6 0 6.409273 0.242986 -0.624710 31 6 0 7.655331 0.657638 -1.194241 32 1 0 -1.532355 -2.017111 1.027979 33 1 0 -0.385857 1.023957 1.176985 34 1 0 -1.875808 0.421022 1.936871 35 1 0 -0.169069 -2.144302 -1.712799 36 1 0 -1.810873 -2.717455 -1.355361 37 1 0 -0.414371 -3.507611 -0.605153 38 1 0 -1.073544 1.232840 -1.346109 39 1 0 -2.850972 0.076244 -2.536223 40 1 0 -6.007230 -1.485322 0.952558 41 1 0 -5.250231 -0.309630 -3.118752 42 1 0 -3.528038 2.336141 2.298746 43 1 0 3.116161 -1.435515 3.189723 44 1 0 -2.627421 4.577375 -1.105613 45 1 0 5.118940 -0.893825 2.301322 46 1 0 3.130208 -0.150723 -1.441471 47 1 0 7.251161 -0.179592 1.321767 48 1 0 5.281584 0.568345 -2.439309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664941 4.289592 6.326047 0.000000 5 N 5.154147 3.667919 6.246604 2.951244 0.000000 6 N 2.575284 5.346538 8.760750 3.148393 4.821477 7 N 6.012483 4.804828 6.617575 2.798716 1.362853 8 N 7.242305 5.062770 6.488074 4.816393 2.198443 9 N 9.384057 12.888428 15.862793 9.586147 11.101271 10 C 3.910515 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868653 12 C 3.741707 2.981236 6.412023 2.421941 1.458593 13 C 5.065699 2.381224 4.152959 2.433504 2.951431 14 C 3.921369 4.092604 6.409379 2.843405 5.066939 15 C 1.766359 4.158838 7.875108 3.047154 4.337305 16 C 5.270366 1.361466 3.602502 3.753753 3.521136 17 C 6.310491 3.628793 3.625523 2.763305 3.691646 18 C 2.552493 6.282994 10.028959 4.436295 5.692393 19 C 6.574145 2.343102 2.354211 4.888738 4.563709 20 C 7.453143 4.123792 2.364176 4.155947 4.696321 21 C 6.043632 3.893271 6.169995 4.229904 1.346974 22 C 1.723820 6.040806 10.206039 5.188225 5.935537 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997842 7.662828 11.190489 5.228355 6.634789 25 C 7.157116 5.455752 6.714952 4.048446 2.101201 26 C 4.722807 8.749709 12.494589 6.593232 7.747537 27 C 5.000042 8.100054 11.141031 4.954595 6.728132 28 C 6.100674 10.028026 13.603116 7.517004 8.764007 29 C 6.319860 9.464604 12.365699 6.123481 7.873543 30 C 6.794616 10.356811 13.551641 7.321201 8.826824 31 C 8.221953 11.749298 14.814352 8.546856 10.061780 32 H 2.777720 2.336900 6.101515 3.316753 4.136231 33 H 3.335403 3.898495 7.469087 2.615064 2.077556 34 H 3.494950 2.318800 6.359770 3.368894 2.063781 35 H 4.400186 4.956062 6.960847 2.559919 5.236468 36 H 4.789081 3.898785 5.474517 3.134640 5.219755 37 H 3.803985 4.595244 7.095770 3.871167 5.975670 38 H 5.272421 4.631089 6.425661 0.978411 2.456766 39 H 6.527211 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267305 41 H 8.409394 5.207377 2.604860 4.775328 5.486463 42 H 5.952762 3.522300 6.184244 4.903526 2.135459 43 H 2.455541 6.855152 11.166815 6.235951 6.770062 44 H 8.088939 6.459039 7.225399 4.645414 3.142838 45 H 4.451576 8.718372 12.727234 7.085492 7.982641 46 H 4.934782 7.491092 10.226271 4.038621 6.095102 47 H 6.796704 10.879880 14.592096 8.551524 9.658453 48 H 7.142981 9.944825 12.488471 6.279229 8.185987 6 7 8 9 10 6 N 0.000000 7 N 5.101887 0.000000 8 N 6.975909 2.262398 0.000000 9 N 7.636601 10.692237 12.670206 0.000000 10 C 3.250222 3.008284 4.536309 10.424671 0.000000 11 C 2.507061 4.489667 5.987367 10.085374 1.572217 12 C 3.595254 2.448781 3.626198 10.462148 1.555470 13 C 4.699199 3.474893 4.472064 11.876748 1.542523 14 C 3.052666 5.432984 7.086314 10.152010 2.572171 15 C 1.300090 4.923006 6.534173 8.898754 2.579136 16 C 5.545000 4.371503 4.769020 12.974216 2.584727 17 C 5.536631 3.756599 4.790354 12.281392 2.561159 18 C 1.385153 6.022128 7.786971 6.883014 4.476417 19 C 6.880080 5.300934 5.333114 14.277381 3.879280 20 C 6.874156 4.791662 5.348505 13.640548 3.859031 21 C 6.071755 2.209496 1.328148 12.279043 3.633382 22 C 2.321416 6.534186 8.006599 7.792516 4.860429 23 C 7.429898 5.449927 5.580451 14.556492 4.346108 24 C 2.464546 6.722096 8.616149 5.408919 5.583843 25 C 6.411855 1.326968 1.359083 11.713810 4.165301 26 C 3.758835 7.883724 9.661193 4.843265 6.870201 27 C 2.843988 6.541687 8.618389 4.844026 5.651883 28 C 4.896414 8.738499 10.580487 3.518797 7.971454 29 C 4.232252 7.544390 9.633644 3.518949 6.944354 30 C 5.093013 8.592704 10.574087 2.595936 8.010796 31 C 6.490432 9.720830 11.705201 1.164516 9.329742 32 H 3.335644 5.005773 6.149143 10.970594 2.149264 33 H 2.968423 2.749476 4.169364 9.488198 2.168208 34 H 4.087227 3.319520 3.931689 11.155380 2.198929 35 H 2.835084 5.341514 7.232438 9.379330 2.853728 36 H 4.090545 5.570328 7.055238 11.122219 2.787722 37 H 3.281237 6.433164 8.042275 10.192696 3.519002 38 H 3.805835 1.943885 4.081957 9.750458 1.947737 39 H 5.319158 3.592442 5.007113 11.589978 2.726087 40 H 7.606748 6.137195 5.892870 15.111519 4.740107 41 H 7.619243 5.362333 5.928724 14.056470 4.728937 42 H 6.427211 3.239001 2.155334 12.892562 4.038883 43 H 3.364692 7.402521 8.758942 7.761292 5.882734 44 H 7.114078 2.106050 2.154574 11.863667 5.001801 45 H 4.121910 8.284739 9.902329 5.642984 7.158245 46 H 2.464681 5.823985 7.986007 5.660257 4.879807 47 H 5.861764 9.675699 11.437196 3.502293 8.946354 48 H 4.859371 7.690115 9.841811 3.502637 7.271579 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090090 0.000000 15 C 1.512706 2.934405 3.901466 2.499324 0.000000 16 C 3.171410 3.120452 1.398579 3.830300 4.512658 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488148 5.952539 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852928 5.853292 20 C 4.771362 4.823556 2.447817 4.713560 6.207036 21 C 4.946234 2.546739 3.675928 6.176023 5.475388 22 C 3.934193 4.642785 6.244137 4.770302 2.452292 23 C 5.093997 5.107364 2.803640 5.200567 6.560047 24 C 4.962841 5.603386 7.088694 5.365089 3.598228 25 C 5.687612 3.498859 4.298894 6.632548 6.185609 26 C 6.198078 6.732831 8.383656 6.650040 4.749590 27 C 5.245442 5.865454 7.108913 5.409896 4.138223 28 C 7.392307 7.861870 9.489781 7.729410 5.999481 29 C 6.610728 7.130311 8.379848 6.687437 5.526621 30 C 7.577021 8.042895 9.495503 7.752630 6.331795 31 C 8.953958 9.365221 10.796301 9.062236 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593206 34 H 2.786327 1.089031 2.834830 4.261543 3.163651 35 H 2.176745 4.218484 3.560800 1.090713 2.764722 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809888 3.776404 39 H 3.791605 3.890057 2.135245 3.685006 4.987908 40 H 5.161689 5.108049 3.433496 5.622494 6.488387 41 H 5.656749 5.729913 3.432546 5.424408 7.066553 42 H 5.137992 2.884323 3.975808 6.451916 5.663327 43 H 4.967850 5.528444 7.248787 5.805896 3.511715 44 H 6.536348 4.482859 5.100821 7.351648 7.021398 45 H 6.385710 6.901370 8.648654 6.959660 4.881138 46 H 4.594427 5.280565 6.270753 4.645611 3.732076 47 H 8.330914 8.756758 10.470226 8.705888 6.895192 48 H 7.071354 7.565079 8.629158 7.012036 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871165 0.000000 19 C 1.387753 2.791084 8.042886 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833175 4.349131 6.862223 4.599579 5.043259 22 C 6.704691 7.352600 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956465 7.852176 1.474276 9.311260 9.223084 25 C 4.978978 4.408322 7.282297 5.663759 5.153864 26 C 9.169273 9.210806 2.517325 10.538453 10.578888 27 C 8.163125 7.639650 2.491490 9.469037 9.013878 28 C 10.367618 10.208163 3.789811 11.729841 11.589799 29 C 9.485685 8.809739 3.773640 10.775166 10.174508 30 C 10.517386 10.035926 4.287102 11.845269 11.413819 31 C 11.864775 11.255451 5.718506 13.178621 12.624207 32 H 2.750897 3.876257 4.322156 3.984881 4.845093 33 H 4.150764 4.513165 3.659599 5.485802 5.770649 34 H 2.899229 4.129369 4.836614 4.174890 5.123204 35 H 4.565009 3.869970 4.131132 5.585957 5.018159 36 H 3.362843 3.040207 5.372688 4.148718 3.879367 37 H 4.544097 4.663769 4.312588 5.509216 5.608112 38 H 4.045937 2.920622 4.973367 5.105833 4.245603 39 H 3.357273 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758630 4.831672 7.139726 4.450817 5.403218 43 H 7.626685 8.394307 2.219661 8.967366 9.645773 44 H 5.869242 4.967884 7.983635 6.454355 5.624056 45 H 9.290046 9.599445 2.749768 10.661453 10.941695 46 H 7.407755 6.687152 2.681326 8.668659 8.049183 47 H 11.295234 11.234982 4.663497 12.666216 12.615497 48 H 9.825491 8.892492 4.640288 11.060896 10.224648 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130308 8.900368 0.000000 24 C 7.839772 2.544290 9.852859 0.000000 25 C 2.099300 7.726475 5.714975 7.955412 0.000000 26 C 8.875186 3.033593 11.155465 1.407359 9.061686 27 C 8.005783 3.787587 9.819190 1.406742 7.766148 28 C 9.906623 4.420052 12.263452 2.432184 9.877016 29 C 9.132886 4.971544 11.056252 2.432801 8.698257 30 C 10.030228 5.233262 12.225953 2.812984 9.717317 31 C 11.251817 6.640945 13.499045 4.244403 10.786727 32 H 4.990049 4.226806 4.861769 5.705605 6.084204 33 H 3.204179 3.880205 6.150010 4.680593 3.884508 34 H 2.654903 4.680615 5.113581 6.093709 4.152868 35 H 6.456105 4.891785 5.747507 4.941337 6.583143 36 H 6.208141 5.794542 4.340700 6.430782 6.653403 37 H 7.054751 4.629007 5.956885 5.383522 7.647210 38 H 3.701921 5.725663 5.151948 5.657172 3.169139 39 H 4.719676 7.344113 3.376254 7.485188 4.333122 40 H 5.114506 8.551393 2.165327 10.020871 6.413968 41 H 5.820785 9.491718 2.147167 9.899292 5.615321 42 H 1.080709 7.015492 5.214589 8.233785 3.158159 43 H 7.691470 1.079838 9.873626 2.951798 8.542228 44 H 3.144191 8.541928 6.317290 8.514296 1.081201 45 H 9.025816 2.735237 11.396482 2.167968 9.439364 46 H 7.414994 4.055583 8.920466 2.150531 7.071665 47 H 10.751752 5.077398 13.250589 3.414141 10.781615 48 H 9.458836 5.912897 11.210297 3.415039 8.798337 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420740 33 H 5.753151 5.001390 6.857107 6.237614 7.073175 34 H 7.117997 6.557246 8.337218 7.862523 8.673866 35 H 6.287012 4.730644 7.231971 5.922380 7.082208 36 H 7.731972 6.402561 8.796782 7.649075 8.767489 37 H 6.554501 5.575735 7.657487 6.834745 7.786493 38 H 6.978259 5.316529 7.832703 6.389667 7.582399 39 H 8.873336 7.093616 9.763107 8.171229 9.456945 40 H 11.189113 10.287423 12.429445 11.621098 12.635045 41 H 11.280721 9.560067 12.219478 10.643709 11.936065 42 H 9.201890 8.560016 10.313888 9.743660 10.567783 43 H 2.922725 4.331396 4.262082 5.333496 5.311483 44 H 9.617353 8.175441 10.319333 8.984306 10.033944 45 H 1.084337 3.409017 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414673 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391520 3.253422 0.000000 34 H 10.035061 2.624602 1.777895 0.000000 35 H 8.327125 3.063754 4.293683 4.776393 0.000000 36 H 10.051181 2.499672 4.737257 4.548961 1.775327 37 H 9.100352 2.477620 4.869490 4.902228 1.773601 38 H 8.749124 4.050800 2.623461 3.475720 3.515342 39 H 10.607607 4.338711 4.556628 4.591120 3.577912 40 H 13.995235 4.506993 6.160088 4.655284 6.451550 41 H 13.084070 5.825244 6.625250 6.122084 5.582198 42 H 11.835796 4.954634 3.585175 2.555092 6.888362 43 H 6.648646 5.159466 4.729085 5.471391 5.943891 44 H 11.004871 7.017024 4.781385 5.205468 7.182835 45 H 4.589039 6.864612 5.936734 7.126580 6.755731 46 H 4.603402 5.596523 4.538600 6.066323 3.864350 47 H 2.682275 8.978471 7.732628 9.167369 8.253999 48 H 2.681948 8.070714 6.738326 8.390525 6.131549 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206399 4.744478 2.431735 0.000000 40 H 4.945103 6.147860 6.083875 4.957020 0.000000 41 H 4.553718 6.319082 4.792305 2.498937 4.304749 42 H 6.468383 7.230283 4.530649 5.379821 4.749968 43 H 6.824721 5.582054 6.726627 8.407053 9.393809 44 H 7.344635 8.397324 3.695712 4.728297 7.239853 45 H 8.044829 6.774733 7.494886 9.373493 11.223221 46 H 5.568645 4.952995 4.426609 6.084776 9.539669 47 H 9.784080 8.576078 8.855125 10.816775 13.327647 48 H 7.891411 7.240265 6.482614 8.148007 11.964933 41 42 43 44 45 41 H 0.000000 42 H 6.270195 0.000000 43 H 10.538548 7.691853 0.000000 44 H 5.900396 4.174195 9.359139 0.000000 45 H 11.714871 9.230542 2.256947 10.077070 0.000000 46 H 8.548115 8.031560 4.806126 7.457748 4.302994 47 H 13.267250 11.111910 4.707954 11.229750 2.452758 48 H 10.590165 10.157938 6.355352 8.966796 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690232 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1364624279 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3.11D-15 for 91. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1316 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2236 2213. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.68D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000699 -0.000003406 -0.000002427 2 9 0.000000435 -0.000002916 -0.000000844 3 9 -0.000000130 0.000000848 -0.000000234 4 8 -0.000000300 0.000001596 0.000000627 5 7 -0.000000387 -0.000001204 0.000003363 6 7 0.000000133 -0.000000131 -0.000001527 7 7 -0.000000454 0.000000211 0.000004117 8 7 -0.000000567 -0.000001576 0.000006080 9 7 -0.000000470 0.000003523 0.000000039 10 6 -0.000000006 -0.000000090 0.000000152 11 6 0.000000184 -0.000000433 -0.000001854 12 6 0.000000061 -0.000001635 0.000001494 13 6 -0.000000106 0.000000165 -0.000000024 14 6 0.000000230 0.000001113 -0.000003227 15 6 0.000000360 -0.000001125 -0.000001877 16 6 0.000000255 -0.000001226 -0.000000512 17 6 -0.000000183 0.000001851 0.000000491 18 6 0.000000339 -0.000001043 -0.000001681 19 6 0.000000245 -0.000001070 -0.000000458 20 6 -0.000000279 0.000002132 0.000000255 21 6 -0.000000092 -0.000002460 0.000004368 22 6 0.000000556 -0.000002896 -0.000002085 23 6 -0.000000079 0.000000637 -0.000000136 24 6 0.000000159 -0.000000097 -0.000001311 25 6 -0.000000505 0.000000049 0.000005618 26 6 0.000000277 -0.000000974 -0.000001463 27 6 -0.000000153 0.000001729 -0.000000809 28 6 0.000000128 -0.000000061 -0.000001064 29 6 -0.000000319 0.000002658 -0.000000443 30 6 -0.000000167 0.000001814 -0.000000666 31 6 -0.000000206 0.000002772 -0.000000311 32 1 0.000000484 -0.000001642 -0.000002371 33 1 0.000000004 -0.000001659 0.000001598 34 1 0.000000269 -0.000002922 0.000000984 35 1 0.000000013 0.000002275 -0.000002745 36 1 0.000000194 0.000001557 -0.000003239 37 1 0.000000407 0.000000754 -0.000004562 38 1 -0.000000383 0.000001641 0.000001965 39 1 -0.000000454 0.000002992 0.000000714 40 1 0.000000361 -0.000002215 -0.000000888 41 1 -0.000000510 0.000003432 0.000000565 42 1 0.000000044 -0.000003633 0.000003809 43 1 0.000000733 -0.000003884 -0.000002344 44 1 -0.000000888 0.000001132 0.000006738 45 1 0.000000541 -0.000002345 -0.000001965 46 1 -0.000000218 0.000002397 -0.000000592 47 1 0.000000255 -0.000000714 -0.000001317 48 1 -0.000000508 0.000004080 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006738 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000032 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 95 DE= -3.73D-11 DEPred=-5.23D-11 R= 7.13D-01 Trust test= 7.13D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00027 0.00240 0.00286 0.00348 0.00537 Eigenvalues --- 0.00703 0.00964 0.01420 0.01449 0.01476 Eigenvalues --- 0.01748 0.01772 0.01966 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02125 0.02132 Eigenvalues --- 0.02146 0.02153 0.02162 0.02168 0.02192 Eigenvalues --- 0.02201 0.02228 0.02236 0.02271 0.02410 Eigenvalues --- 0.02445 0.02698 0.02926 0.03780 0.04783 Eigenvalues --- 0.04844 0.05011 0.05348 0.05506 0.05625 Eigenvalues --- 0.05658 0.05884 0.05984 0.06617 0.07300 Eigenvalues --- 0.07939 0.08313 0.08420 0.09419 0.12604 Eigenvalues --- 0.14290 0.14981 0.15774 0.15990 0.16001 Eigenvalues --- 0.16002 0.16004 0.16008 0.16015 0.16049 Eigenvalues --- 0.16064 0.16101 0.16165 0.16411 0.17394 Eigenvalues --- 0.17771 0.18840 0.19610 0.20330 0.21994 Eigenvalues --- 0.22453 0.22769 0.23089 0.24011 0.24067 Eigenvalues --- 0.24275 0.24435 0.24921 0.24992 0.25080 Eigenvalues --- 0.25138 0.25633 0.25808 0.26197 0.26506 Eigenvalues --- 0.27871 0.28621 0.28823 0.29044 0.30825 Eigenvalues --- 0.31581 0.31907 0.33128 0.34416 0.34448 Eigenvalues --- 0.34556 0.34693 0.34751 0.34887 0.35195 Eigenvalues --- 0.35407 0.35437 0.35476 0.35539 0.35629 Eigenvalues --- 0.35676 0.35723 0.35741 0.35982 0.36219 Eigenvalues --- 0.36268 0.40837 0.41292 0.41412 0.41897 Eigenvalues --- 0.42403 0.42693 0.44182 0.44629 0.45451 Eigenvalues --- 0.45745 0.46301 0.46412 0.46880 0.47150 Eigenvalues --- 0.47208 0.48400 0.49101 0.49730 0.51217 Eigenvalues --- 0.51459 0.53245 0.53740 0.55419 0.59830 Eigenvalues --- 0.62299 0.63922 1.25753 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-1.30245832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.69312 0.30688 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 -0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 -0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 -0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 -0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 -0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 -0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 -0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 -0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79311 -0.00000 -0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 -0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 -0.00000 0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 0.00000 -0.00000 0.00000 0.00000 1.92809 A15 1.94566 0.00000 0.00000 -0.00000 0.00000 1.94566 A16 1.97983 -0.00000 -0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 -0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 -0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88910 -0.00000 -0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 -0.00000 0.00000 0.00000 1.87306 A24 1.89739 0.00000 -0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 -0.00000 0.00000 0.00000 2.14550 A28 2.11001 -0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 -0.00000 0.00000 0.00000 2.02766 A30 1.92887 0.00000 0.00000 -0.00000 0.00000 1.92887 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 -0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 -0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 -0.00000 0.00000 0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 -0.00000 -0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 -0.00000 -0.00000 0.00000 0.00000 2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 0.00000 0.00000 -0.00000 0.00000 2.16133 A42 2.13342 0.00000 -0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A45 1.99850 -0.00000 -0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 0.00000 -0.00000 0.00000 0.00000 2.20724 A48 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 0.00000 -0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 -0.00000 0.00000 0.00000 2.12069 A53 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 0.00000 0.00000 -0.00000 -0.00000 1.92913 A55 2.14359 0.00000 -0.00000 0.00000 0.00000 2.14359 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 -0.00000 0.00000 -0.00000 0.00000 1.92705 A58 2.10392 -0.00000 -0.00000 0.00000 -0.00000 2.10392 A59 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25222 A60 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 0.00000 -0.00000 0.00000 0.00000 2.08414 A62 2.13039 -0.00000 -0.00000 0.00000 -0.00000 2.13039 A63 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08917 -0.00000 0.00000 -0.00000 -0.00000 2.08917 A65 2.06932 -0.00000 -0.00000 0.00000 -0.00000 2.06932 A66 2.00289 -0.00000 -0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15712 0.00000 -0.00000 0.00000 0.00000 2.15712 A69 2.11127 0.00000 0.00000 -0.00000 0.00000 2.11127 A70 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 -0.00000 -0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 0.00000 0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.933987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778961 2.571626 2 9 0 -3.577952 -1.141545 1.742130 3 9 0 -7.049223 -1.128223 -1.422037 4 8 0 -0.882562 0.275597 -1.278992 5 7 0 -2.123230 2.064598 0.713508 6 7 0 1.551770 -1.020309 0.239900 7 7 0 -1.800108 2.771373 -0.406058 8 7 0 -3.448406 3.818606 0.736247 9 7 0 8.669041 0.995217 -1.657409 10 6 0 -1.573942 -0.217074 -0.145678 11 6 0 -0.893068 -1.575051 0.259503 12 6 0 -1.444157 0.809578 1.015626 13 6 0 -3.058589 -0.466742 -0.481634 14 6 0 -0.817742 -2.545976 -0.933358 15 6 0 0.480080 -1.401026 0.869796 16 6 0 -3.987632 -0.912021 0.464213 17 6 0 -3.547644 -0.258099 -1.777351 18 6 0 2.666312 -0.991903 1.061872 19 6 0 -5.326999 -1.141933 0.182976 20 6 0 -4.884461 -0.474654 -2.111953 21 6 0 -3.106111 2.705546 1.374924 22 6 0 2.426609 -1.372701 2.361090 23 6 0 -5.751806 -0.913171 -1.120130 24 6 0 3.961480 -0.571614 0.496728 25 6 0 -2.626082 3.808184 -0.345781 26 6 0 5.140285 -0.573688 1.265541 27 6 0 4.034184 -0.154765 -0.844866 28 6 0 6.350448 -0.172399 0.718036 29 6 0 5.239589 0.248497 -1.403896 30 6 0 6.409270 0.242992 -0.624707 31 6 0 7.655327 0.657648 -1.194237 32 1 0 -1.532357 -2.017116 1.027972 33 1 0 -0.385852 1.023950 1.176983 34 1 0 -1.875803 0.421017 1.936870 35 1 0 -0.169071 -2.144303 -1.712805 36 1 0 -1.810876 -2.717454 -1.355369 37 1 0 -0.414375 -3.507614 -0.605163 38 1 0 -1.073543 1.232838 -1.346111 39 1 0 -2.850975 0.076247 -2.536222 40 1 0 -6.007230 -1.485318 0.952561 41 1 0 -5.250236 -0.309621 -3.118749 42 1 0 -3.528023 2.336143 2.298754 43 1 0 3.116160 -1.435536 3.189717 44 1 0 -2.627411 4.577376 -1.105607 45 1 0 5.118927 -0.893770 2.301339 46 1 0 3.130216 -0.150773 -1.441486 47 1 0 7.251147 -0.179534 1.321785 48 1 0 5.281591 0.568300 -2.439322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466807 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664944 4.289592 6.326047 0.000000 5 N 5.154151 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346535 8.760751 3.148393 4.821471 7 N 6.012488 4.804828 6.617573 2.798715 1.362852 8 N 7.242308 5.062774 6.488080 4.816394 2.198442 9 N 9.384058 12.888424 15.862793 9.586145 11.101259 10 C 3.910517 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741711 2.981236 6.412023 2.421942 1.458592 13 C 5.065699 2.381223 4.152959 2.433504 2.951431 14 C 3.921367 4.092605 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270365 1.361466 3.602502 3.753753 3.521137 17 C 6.310492 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028959 4.436295 5.692387 19 C 6.574144 2.343101 2.354211 4.888738 4.563709 20 C 7.453143 4.123792 2.364176 4.155947 4.696321 21 C 6.043634 3.893274 6.170001 4.229905 1.346974 22 C 1.723820 6.040803 10.206038 5.188227 5.935536 23 C 7.539401 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662824 11.190489 5.228355 6.634780 25 C 7.157120 5.455753 6.714954 4.048446 2.101200 26 C 4.722808 8.749700 12.494586 6.593225 7.747512 27 C 5.000043 8.100056 11.141035 4.954601 6.728139 28 C 6.100674 10.028018 13.603113 7.516998 8.763983 29 C 6.319861 9.464604 12.365702 6.123485 7.873547 30 C 6.794617 10.356807 13.551641 7.321199 8.826813 31 C 8.221954 11.749294 14.814352 8.546854 10.061769 32 H 2.777720 2.336901 6.101515 3.316753 4.136232 33 H 3.335407 3.898495 7.469087 2.615065 2.077556 34 H 3.494953 2.318800 6.359770 3.368894 2.063781 35 H 4.400184 4.956064 6.960851 2.559918 5.236467 36 H 4.789079 3.898788 5.474520 3.134638 5.219755 37 H 3.803982 4.595246 7.095772 3.871166 5.975670 38 H 5.272425 4.631090 6.425662 0.978411 2.456766 39 H 6.527212 4.507307 4.507487 2.344145 3.878647 40 H 6.968907 2.577400 2.617629 5.860279 5.267306 41 H 8.409394 5.207377 2.604860 4.775328 5.486463 42 H 5.952763 3.522306 6.184251 4.903528 2.135459 43 H 2.455540 6.855149 11.166813 6.235954 6.770063 44 H 8.088943 6.459040 7.225400 4.645414 3.142838 45 H 4.451577 8.718361 12.727230 7.085483 7.982606 46 H 4.934782 7.491098 10.226277 4.038636 6.095126 47 H 6.796705 10.879869 14.592092 8.551515 9.658420 48 H 7.142982 9.944828 12.488476 6.279237 8.186001 6 7 8 9 10 6 N 0.000000 7 N 5.101882 0.000000 8 N 6.975902 2.262398 0.000000 9 N 7.636601 10.692225 12.670187 0.000000 10 C 3.250220 3.008282 4.536311 10.424667 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595249 2.448781 3.626198 10.462139 1.555470 13 C 4.699198 3.474892 4.472068 11.876746 1.542523 14 C 3.052668 5.432982 7.086316 10.152013 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544999 4.371501 4.769025 12.974213 2.584728 17 C 5.536631 3.756597 4.790359 12.281391 2.561159 18 C 1.385154 6.022123 7.786964 6.883015 4.476416 19 C 6.880079 5.300932 5.333119 14.277379 3.879280 20 C 6.874156 4.791660 5.348511 13.640549 3.859031 21 C 6.071748 2.209496 1.328148 12.279026 3.633384 22 C 2.321416 6.534186 8.006596 7.792517 4.860429 23 C 7.429898 5.449925 5.580457 14.556492 4.346108 24 C 2.464547 6.722089 8.616136 5.408919 5.583841 25 C 6.411849 1.326968 1.359084 11.713794 4.165301 26 C 3.758836 7.883700 9.661160 4.843265 6.870194 27 C 2.843988 6.541697 8.618396 4.844026 5.651887 28 C 4.896415 8.738475 10.580453 3.518798 7.971447 29 C 4.232251 7.544396 9.633647 3.518949 6.944356 30 C 5.093013 8.592694 10.574071 2.595936 8.010793 31 C 6.490432 9.720818 11.705183 1.164516 9.329739 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968417 2.749477 4.169362 9.488187 2.168208 34 H 4.087222 3.319520 3.931689 11.155371 2.198928 35 H 2.835087 5.341511 7.232439 9.379333 2.853728 36 H 4.090546 5.570326 7.055242 11.122222 2.787721 37 H 3.281241 6.433162 8.042277 10.192701 3.519002 38 H 3.805833 1.943884 4.081958 9.750452 1.947738 39 H 5.319159 3.592440 5.007118 11.589978 2.726087 40 H 7.606747 6.137193 5.892875 15.111517 4.740107 41 H 7.619244 5.362331 5.928730 14.056471 4.728937 42 H 6.427204 3.239001 2.155334 12.892544 4.038886 43 H 3.364692 7.402524 8.758941 7.761294 5.882735 44 H 7.114072 2.106050 2.154574 11.863650 5.001801 45 H 4.121912 8.284704 9.902282 5.642984 7.158234 46 H 2.464680 5.824014 7.986034 5.660257 4.879817 47 H 5.861764 9.675666 11.437150 3.502294 8.946343 48 H 4.859370 7.690133 9.841827 3.502637 7.271585 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830302 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852930 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642784 6.244137 4.770302 2.452292 23 C 5.093998 5.107363 2.803640 5.200570 6.560047 24 C 4.962842 5.603379 7.088692 5.365092 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198080 6.732812 8.383651 6.650050 4.749591 27 C 5.245442 5.865459 7.108917 5.409890 4.138223 28 C 7.392308 7.861852 9.489775 7.729420 5.999482 29 C 6.610727 7.130313 8.379851 6.687433 5.526620 30 C 7.577021 8.042887 9.495501 7.752633 6.331795 31 C 8.953959 9.365212 10.796299 9.062239 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161689 5.108049 3.433496 5.622497 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137993 2.884322 3.975813 6.451919 5.663325 43 H 4.967850 5.528444 7.248787 5.805895 3.511715 44 H 6.536347 4.482859 5.100822 7.351648 7.021397 45 H 6.385713 6.901342 8.648646 6.959677 4.881140 46 H 4.594425 5.280583 6.270762 4.645596 3.732074 47 H 8.330916 8.756734 10.470219 8.705900 6.895193 48 H 7.071352 7.565089 8.629163 7.012026 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833179 4.349135 6.862215 4.599584 5.043264 22 C 6.704689 7.352600 1.374930 8.057038 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852176 1.474276 9.311258 9.223085 25 C 4.978980 4.408324 7.282291 5.663761 5.153866 26 C 9.169267 9.210803 2.517325 10.538448 10.578885 27 C 8.163128 7.639654 2.491490 9.469039 9.013882 28 C 10.367611 10.208160 3.789811 11.729836 11.589797 29 C 9.485686 8.809743 3.773640 10.775168 10.174512 30 C 10.517384 10.035926 4.287103 11.845268 11.413819 31 C 11.864772 11.255451 5.718507 13.178619 12.624208 32 H 2.750897 3.876256 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659593 5.485802 5.770649 34 H 2.899229 4.129368 4.836608 4.174890 5.123203 35 H 4.565012 3.869972 4.131134 5.585960 5.018162 36 H 3.362846 3.040207 5.372690 4.148722 3.879368 37 H 4.544098 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831677 7.139717 4.450825 5.403225 43 H 7.626683 8.394307 2.219661 8.967364 9.645773 44 H 5.869243 4.967885 7.983630 6.454356 5.624057 45 H 9.290037 9.599440 2.749769 10.661445 10.941690 46 H 7.407762 6.687161 2.681326 8.668665 8.049191 47 H 11.295226 11.234977 4.663498 12.666209 12.615492 48 H 9.825495 8.892498 4.640288 11.060900 10.224654 21 22 23 24 25 21 C 0.000000 22 C 6.943746 0.000000 23 C 5.130313 8.900368 0.000000 24 C 7.839760 2.544290 9.852858 0.000000 25 C 2.099300 7.726474 5.714976 7.955402 0.000000 26 C 8.875155 3.033593 11.155462 1.407359 9.061656 27 C 8.005789 3.787588 9.819194 1.406742 7.766157 28 C 9.906593 4.420053 12.263448 2.432184 9.876986 29 C 9.132888 4.971545 11.056255 2.432801 8.698262 30 C 10.030212 5.233263 12.225953 2.812984 9.717303 31 C 11.251801 6.640946 13.499045 4.244404 10.786711 32 H 4.990051 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880204 6.150010 4.680584 3.884507 34 H 2.654903 4.680613 5.113580 6.093702 4.152868 35 H 6.456106 4.891784 5.747511 4.941340 6.583142 36 H 6.208145 5.794541 4.340704 6.430784 6.653403 37 H 7.054753 4.629007 5.956887 5.383527 7.647210 38 H 3.701923 5.725664 5.151949 5.657168 3.169139 39 H 4.719679 7.344114 3.376254 7.485189 4.333124 40 H 5.114511 8.551391 2.165327 10.020869 6.413970 41 H 5.820790 9.491719 2.147167 9.899294 5.615322 42 H 1.080709 7.015487 5.214597 8.233772 3.158159 43 H 7.691468 1.079838 9.873625 2.951799 8.542229 44 H 3.144191 8.541928 6.317291 8.514286 1.081201 45 H 9.025773 2.735237 11.396477 2.167969 9.439321 46 H 7.415018 4.055584 8.920473 2.150531 7.071695 47 H 10.751712 5.077398 13.250584 3.414141 10.781574 48 H 9.458849 5.912898 11.210303 3.415039 8.798355 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831111 6.161352 8.101708 7.543623 8.420741 33 H 5.753128 5.001396 6.857086 6.237616 7.073165 34 H 7.117979 6.557250 8.337201 7.862525 8.673858 35 H 6.287022 4.730638 7.231980 5.922375 7.082211 36 H 7.731982 6.402555 8.796791 7.649071 8.767491 37 H 6.554518 5.575727 7.657503 6.834739 7.786498 38 H 6.978246 5.316537 7.832690 6.389671 7.582394 39 H 8.873333 7.093621 9.763104 8.171234 9.456945 40 H 11.189107 10.287425 12.429440 11.621100 12.635043 41 H 11.280720 9.560072 12.219477 10.643714 11.936067 42 H 9.201859 8.560021 10.313858 9.743660 10.567767 43 H 2.922725 4.331397 4.262083 5.333498 5.311484 44 H 9.617323 8.175451 10.319302 8.984312 10.033930 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391510 3.253423 0.000000 34 H 10.035053 2.624604 1.777895 0.000000 35 H 8.327128 3.063754 4.293681 4.776393 0.000000 36 H 10.051183 2.499672 4.737256 4.548962 1.775327 37 H 9.100358 2.477619 4.869489 4.902229 1.773601 38 H 8.749119 4.050800 2.623462 3.475721 3.515340 39 H 10.607607 4.338710 4.556628 4.591120 3.577913 40 H 13.995232 4.506993 6.160088 4.655284 6.451553 41 H 13.084071 5.825243 6.625250 6.122083 5.582201 42 H 11.835779 4.954638 3.585172 2.555092 6.888364 43 H 6.648648 5.159466 4.729087 5.471390 5.943890 44 H 11.004855 7.017024 4.781385 5.205468 7.182833 45 H 4.589038 6.864616 5.936702 7.126553 6.755747 46 H 4.603403 5.596521 4.538622 6.066338 3.864333 47 H 2.682276 8.978473 7.732600 9.167345 8.254011 48 H 2.681948 8.070712 6.738337 8.390533 6.131538 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206397 4.744477 2.431735 0.000000 40 H 4.945108 6.147863 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792305 2.498937 4.304749 42 H 6.468389 7.230286 4.530651 5.379826 4.749975 43 H 6.824720 5.582051 6.726631 8.407054 9.393806 44 H 7.344635 8.397323 3.695712 4.728298 7.239854 45 H 8.044844 6.774760 7.494867 9.373488 11.223213 46 H 5.568631 4.952973 4.426630 6.084786 9.539675 47 H 9.784092 8.576099 8.855107 10.816770 13.327640 48 H 7.891402 7.240251 6.482626 8.148014 11.964936 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538548 7.691849 0.000000 44 H 5.900397 4.174195 9.359141 0.000000 45 H 11.714868 9.230498 2.256946 10.077027 0.000000 46 H 8.548123 8.031581 4.806127 7.457779 4.302994 47 H 13.267247 11.111868 4.707954 11.229708 2.452758 48 H 10.590172 10.157949 6.355355 8.966816 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690230 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365251918 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3172 615. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2270 2125. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.25D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003394 -0.000002451 2 9 0.000000476 -0.000002936 -0.000000737 3 9 -0.000000049 0.000000863 -0.000000208 4 8 -0.000000288 0.000001599 0.000000643 5 7 -0.000000101 -0.000001298 0.000003101 6 7 0.000000153 -0.000000108 -0.000001529 7 7 -0.000000605 0.000000233 0.000004408 8 7 -0.000000519 -0.000001358 0.000005810 9 7 -0.000000494 0.000003509 0.000000052 10 6 0.000000049 -0.000000024 0.000000133 11 6 0.000000328 -0.000000505 -0.000001867 12 6 -0.000000001 -0.000001509 0.000001431 13 6 0.000000036 0.000000194 -0.000000044 14 6 0.000000214 0.000001105 -0.000003200 15 6 0.000000348 -0.000001126 -0.000001815 16 6 0.000000140 -0.000001249 -0.000000461 17 6 -0.000000349 0.000001868 0.000000309 18 6 0.000000333 -0.000001089 -0.000001610 19 6 0.000000127 -0.000001066 -0.000000572 20 6 -0.000000315 0.000002093 0.000000363 21 6 -0.000000074 -0.000002486 0.000004304 22 6 0.000000588 -0.000002838 -0.000002148 23 6 -0.000000007 0.000000654 -0.000000193 24 6 0.000000170 -0.000000101 -0.000001322 25 6 -0.000000594 -0.000000002 0.000005696 26 6 0.000000311 -0.000000956 -0.000001542 27 6 -0.000000155 0.000001728 -0.000000748 28 6 0.000000098 -0.000000068 -0.000001143 29 6 -0.000000337 0.000002678 -0.000000421 30 6 -0.000000198 0.000001753 -0.000000543 31 6 -0.000000139 0.000002817 -0.000000350 32 1 0.000000460 -0.000001658 -0.000002346 33 1 0.000000026 -0.000001698 0.000001583 34 1 0.000000246 -0.000002950 0.000001014 35 1 0.000000021 0.000002286 -0.000002746 36 1 0.000000151 0.000001544 -0.000003269 37 1 0.000000412 0.000000732 -0.000004564 38 1 -0.000000430 0.000001629 0.000002010 39 1 -0.000000441 0.000002998 0.000000720 40 1 0.000000379 -0.000002212 -0.000000878 41 1 -0.000000477 0.000003425 0.000000608 42 1 -0.000000027 -0.000003677 0.000003963 43 1 0.000000753 -0.000003874 -0.000002362 44 1 -0.000000899 0.000001092 0.000006801 45 1 0.000000481 -0.000002397 -0.000001935 46 1 -0.000000235 0.000002415 -0.000000603 47 1 0.000000241 -0.000000731 -0.000001346 48 1 -0.000000497 0.000004097 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006801 RMS 0.000001850 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 0.000000029 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 96 DE= 4.50D-11 DEPred=-7.93D-12 R=-5.67D+00 Trust test=-5.67D+00 RLast= 6.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00234 0.00260 0.00305 0.00534 Eigenvalues --- 0.00705 0.00966 0.01425 0.01446 0.01481 Eigenvalues --- 0.01748 0.01775 0.01968 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02125 0.02132 Eigenvalues --- 0.02146 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02200 0.02228 0.02236 0.02271 0.02408 Eigenvalues --- 0.02445 0.02689 0.02923 0.03794 0.04652 Eigenvalues --- 0.04817 0.04931 0.05342 0.05504 0.05603 Eigenvalues --- 0.05625 0.05858 0.05983 0.06609 0.07271 Eigenvalues --- 0.07969 0.08291 0.08416 0.09419 0.12573 Eigenvalues --- 0.14185 0.14894 0.15702 0.15987 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16017 0.16049 Eigenvalues --- 0.16067 0.16095 0.16161 0.16386 0.17326 Eigenvalues --- 0.17782 0.18882 0.19480 0.20279 0.21990 Eigenvalues --- 0.22456 0.22777 0.23038 0.23998 0.24035 Eigenvalues --- 0.24254 0.24431 0.24922 0.24990 0.25070 Eigenvalues --- 0.25124 0.25624 0.25810 0.26185 0.26496 Eigenvalues --- 0.27790 0.28718 0.28780 0.29025 0.30829 Eigenvalues --- 0.31345 0.31820 0.33296 0.34416 0.34457 Eigenvalues --- 0.34557 0.34682 0.34747 0.34877 0.35197 Eigenvalues --- 0.35347 0.35437 0.35475 0.35540 0.35626 Eigenvalues --- 0.35676 0.35710 0.35742 0.35986 0.36193 Eigenvalues --- 0.36302 0.40837 0.41297 0.41397 0.41842 Eigenvalues --- 0.42363 0.42686 0.44131 0.44472 0.45423 Eigenvalues --- 0.45712 0.46273 0.46395 0.46898 0.47132 Eigenvalues --- 0.47217 0.48412 0.49094 0.49762 0.50862 Eigenvalues --- 0.51297 0.53171 0.53714 0.55454 0.59774 Eigenvalues --- 0.62226 0.63739 1.25677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-8.56998214D-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: 0.59327 0.40673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000734 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.853546D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778958 2.571629 2 9 0 -3.577953 -1.141544 1.742131 3 9 0 -7.049222 -1.128226 -1.422039 4 8 0 -0.882562 0.275596 -1.278992 5 7 0 -2.123231 2.064599 0.713506 6 7 0 1.551770 -1.020308 0.239902 7 7 0 -1.800107 2.771373 -0.406061 8 7 0 -3.448407 3.818607 0.736241 9 7 0 8.669040 0.995218 -1.657410 10 6 0 -1.573942 -0.217074 -0.145677 11 6 0 -0.893068 -1.575051 0.259506 12 6 0 -1.444158 0.809579 1.015626 13 6 0 -3.058589 -0.466742 -0.481634 14 6 0 -0.817742 -2.545978 -0.933353 15 6 0 0.480080 -1.401025 0.869799 16 6 0 -3.987632 -0.912021 0.464213 17 6 0 -3.547643 -0.258101 -1.777351 18 6 0 2.666313 -0.991902 1.061874 19 6 0 -5.326999 -1.141934 0.182976 20 6 0 -4.884460 -0.474657 -2.111953 21 6 0 -3.106112 2.705548 1.374920 22 6 0 2.426610 -1.372699 2.361092 23 6 0 -5.751806 -0.913173 -1.120131 24 6 0 3.961480 -0.571614 0.496729 25 6 0 -2.626082 3.808184 -0.345786 26 6 0 5.140288 -0.573701 1.265537 27 6 0 4.034181 -0.154752 -0.844861 28 6 0 6.350451 -0.172412 0.718031 29 6 0 5.239586 0.248510 -1.403892 30 6 0 6.409269 0.242993 -0.624708 31 6 0 7.655327 0.657649 -1.194238 32 1 0 -1.532357 -2.017114 1.027976 33 1 0 -0.385854 1.023951 1.176983 34 1 0 -1.875805 0.421020 1.936869 35 1 0 -0.169071 -2.144306 -1.712802 36 1 0 -1.810876 -2.717456 -1.355365 37 1 0 -0.414375 -3.507614 -0.605157 38 1 0 -1.073542 1.232837 -1.346111 39 1 0 -2.850973 0.076244 -2.536222 40 1 0 -6.007231 -1.485318 0.952560 41 1 0 -5.250234 -0.309625 -3.118750 42 1 0 -3.528026 2.336145 2.298750 43 1 0 3.116161 -1.435532 3.189719 44 1 0 -2.627410 4.577375 -1.105613 45 1 0 5.118933 -0.893795 2.301331 46 1 0 3.130210 -0.150749 -1.441478 47 1 0 7.251152 -0.179558 1.321777 48 1 0 5.281585 0.568325 -2.439315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664944 4.289592 6.326047 0.000000 5 N 5.154153 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346536 8.760750 3.148392 4.821471 7 N 6.012488 4.804829 6.617574 2.798715 1.362852 8 N 7.242310 5.062775 6.488081 4.816394 2.198443 9 N 9.384058 12.888424 15.862792 9.586144 11.101258 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741712 2.981237 6.412023 2.421941 1.458592 13 C 5.065700 2.381224 4.152959 2.433504 2.951431 14 C 3.921367 4.092605 6.409381 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310492 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282992 10.028959 4.436295 5.692389 19 C 6.574145 2.343101 2.354211 4.888738 4.563709 20 C 7.453143 4.123792 2.364176 4.155947 4.696321 21 C 6.043636 3.893275 6.170000 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188227 5.935538 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662825 11.190489 5.228354 6.634781 25 C 7.157121 5.455754 6.714955 4.048446 2.101200 26 C 4.722808 8.749704 12.494587 6.593227 7.747521 27 C 5.000042 8.100054 11.141032 4.954597 6.728131 28 C 6.100674 10.028021 13.603114 7.517000 8.763991 29 C 6.319860 9.464603 12.365700 6.123482 7.873540 30 C 6.794617 10.356808 13.551640 7.321199 8.826813 31 C 8.221954 11.749295 14.814351 8.546853 10.061769 32 H 2.777720 2.336900 6.101515 3.316753 4.136231 33 H 3.335408 3.898495 7.469087 2.615065 2.077556 34 H 3.494955 2.318800 6.359769 3.368894 2.063781 35 H 4.400184 4.956063 6.960850 2.559918 5.236467 36 H 4.789079 3.898786 5.474520 3.134638 5.219755 37 H 3.803981 4.595245 7.095772 3.871166 5.975670 38 H 5.272425 4.631090 6.425662 0.978411 2.456766 39 H 6.527212 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952766 3.522306 6.184250 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235953 6.770065 44 H 8.088944 6.459041 7.225402 4.645414 3.142838 45 H 4.451577 8.718366 12.727232 7.085487 7.982620 46 H 4.934781 7.491094 10.226274 4.038627 6.095110 47 H 6.796705 10.879873 14.592094 8.551518 9.658431 48 H 7.142981 9.944825 12.488472 6.279231 8.185989 6 7 8 9 10 6 N 0.000000 7 N 5.101881 0.000000 8 N 6.975903 2.262398 0.000000 9 N 7.636601 10.692224 12.670186 0.000000 10 C 3.250220 3.008283 4.536311 10.424667 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595250 2.448781 3.626198 10.462140 1.555470 13 C 4.699197 3.474892 4.472068 11.876745 1.542523 14 C 3.052668 5.432982 7.086316 10.152013 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544999 4.371502 4.769025 12.974213 2.584728 17 C 5.536631 3.756598 4.790359 12.281390 2.561159 18 C 1.385154 6.022124 7.786965 6.883015 4.476416 19 C 6.880079 5.300933 5.333120 14.277379 3.879280 20 C 6.874156 4.791660 5.348511 13.640547 3.859031 21 C 6.071749 2.209496 1.328148 12.279026 3.633384 22 C 2.321416 6.534187 8.006598 7.792517 4.860430 23 C 7.429898 5.449926 5.580457 14.556491 4.346108 24 C 2.464546 6.722089 8.616138 5.408919 5.583841 25 C 6.411849 1.326968 1.359084 11.713792 4.165302 26 C 3.758836 7.883708 9.661170 4.843265 6.870196 27 C 2.843988 6.541687 8.618387 4.844026 5.651884 28 C 4.896415 8.738481 10.580462 3.518798 7.971449 29 C 4.232251 7.544388 9.633638 3.518949 6.944353 30 C 5.093013 8.592693 10.574071 2.595936 8.010792 31 C 6.490432 9.720817 11.705183 1.164516 9.329739 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968417 2.749477 4.169363 9.488188 2.168208 34 H 4.087223 3.319520 3.931689 11.155372 2.198928 35 H 2.835086 5.341512 7.232439 9.379333 2.853728 36 H 4.090546 5.570326 7.055242 11.122222 2.787721 37 H 3.281241 6.433162 8.042277 10.192702 3.519002 38 H 3.805833 1.943884 4.081958 9.750450 1.947738 39 H 5.319158 3.592440 5.007117 11.589976 2.726087 40 H 7.606747 6.137194 5.892876 15.111517 4.740107 41 H 7.619243 5.362332 5.928729 14.056469 4.728937 42 H 6.427205 3.239001 2.155334 12.892545 4.038886 43 H 3.364692 7.402525 8.758943 7.761294 5.882735 44 H 7.114072 2.106050 2.154574 11.863647 5.001801 45 H 4.121911 8.284718 9.902300 5.642984 7.158239 46 H 2.464680 5.823995 7.986016 5.660257 4.879810 47 H 5.861764 9.675677 11.437165 3.502294 8.946347 48 H 4.859370 7.690118 9.841811 3.502637 7.271580 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830301 4.512657 17 C 3.595818 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488145 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852929 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642786 6.244138 4.770301 2.452292 23 C 5.093998 5.107363 2.803640 5.200569 6.560047 24 C 4.962841 5.603380 7.088692 5.365092 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198079 6.732819 8.383653 6.650046 4.749590 27 C 5.245442 5.865454 7.108914 5.409894 4.138223 28 C 7.392307 7.861858 9.489777 7.729417 5.999481 29 C 6.610727 7.130309 8.379848 6.687436 5.526620 30 C 7.577021 8.042887 9.495501 7.752633 6.331795 31 C 8.953958 9.365213 10.796298 9.062240 7.744840 32 H 1.093004 2.828096 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163650 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791605 3.890056 2.135245 3.685006 4.987908 40 H 5.161689 5.108049 3.433496 5.622496 6.488386 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663326 43 H 4.967850 5.528446 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021397 45 H 6.385712 6.901354 8.648649 6.959670 4.881139 46 H 4.594426 5.280572 6.270757 4.645604 3.732075 47 H 8.330915 8.756743 10.470221 8.705896 6.895193 48 H 7.071353 7.565080 8.629159 7.012032 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871165 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349134 6.862217 4.599584 5.043263 22 C 6.704690 7.352600 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852175 1.474276 9.311259 9.223084 25 C 4.978981 4.408324 7.282292 5.663762 5.153866 26 C 9.169269 9.210804 2.517325 10.538449 10.578886 27 C 8.163126 7.639651 2.491490 9.469037 9.013880 28 C 10.367613 10.208160 3.789811 11.729838 11.589797 29 C 9.485684 8.809740 3.773640 10.775166 10.174509 30 C 10.517384 10.035924 4.287102 11.845267 11.413818 31 C 11.864772 11.255450 5.718507 13.178619 12.624206 32 H 2.750897 3.876256 4.322156 3.984880 4.845093 33 H 4.150763 4.513165 3.659595 5.485802 5.770649 34 H 2.899228 4.129368 4.836611 4.174889 5.123203 35 H 4.565011 3.869972 4.131133 5.585959 5.018161 36 H 3.362845 3.040207 5.372690 4.148720 3.879368 37 H 4.544098 4.663769 4.312590 5.509217 5.608113 38 H 4.045937 2.920623 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831676 7.139720 4.450824 5.403224 43 H 7.626684 8.394308 2.219661 8.967366 9.645774 44 H 5.869245 4.967886 7.983630 6.454358 5.624058 45 H 9.290041 9.599442 2.749768 10.661449 10.941692 46 H 7.407758 6.687156 2.681326 8.668661 8.049186 47 H 11.295229 11.234979 4.663498 12.666212 12.615494 48 H 9.825492 8.892494 4.640288 11.060897 10.224649 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130313 8.900368 0.000000 24 C 7.839762 2.544290 9.852858 0.000000 25 C 2.099300 7.726476 5.714977 7.955403 0.000000 26 C 8.875165 3.033593 11.155463 1.407359 9.061666 27 C 8.005781 3.787587 9.819191 1.406742 7.766147 28 C 9.906601 4.420053 12.263449 2.432184 9.876993 29 C 9.132881 4.971545 11.056253 2.432801 8.698253 30 C 10.030213 5.233262 12.225952 2.812984 9.717302 31 C 11.251801 6.640946 13.499044 4.244404 10.786710 32 H 4.990051 4.226806 4.861769 5.705606 6.084205 33 H 3.204177 3.880206 6.150010 4.680586 3.884507 34 H 2.654903 4.680616 5.113580 6.093704 4.152868 35 H 6.456106 4.891784 5.747510 4.941339 6.583142 36 H 6.208144 5.794541 4.340703 6.430784 6.653404 37 H 7.054753 4.629006 5.956886 5.383526 7.647210 38 H 3.701922 5.725664 5.151949 5.657168 3.169139 39 H 4.719678 7.344114 3.376254 7.485188 4.333123 40 H 5.114511 8.551392 2.165327 10.020870 6.413971 41 H 5.820789 9.491719 2.147167 9.899293 5.615323 42 H 1.080709 7.015490 5.214596 8.233775 3.158159 43 H 7.691471 1.079838 9.873626 2.951798 8.542231 44 H 3.144191 8.541929 6.317292 8.514286 1.081201 45 H 9.025790 2.735237 11.396479 2.167969 9.439337 46 H 7.415002 4.055583 8.920469 2.150531 7.071676 47 H 10.751725 5.077398 13.250586 3.414141 10.781587 48 H 9.458836 5.912898 11.210299 3.415039 8.798338 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753136 5.001390 6.857093 6.237611 7.073166 34 H 7.117986 6.557246 8.337207 7.862521 8.673859 35 H 6.287018 4.730642 7.231976 5.922379 7.082211 36 H 7.731978 6.402559 8.796788 7.649073 8.767491 37 H 6.554512 5.575733 7.657498 6.834744 7.786498 38 H 6.978250 5.316530 7.832693 6.389665 7.582393 39 H 8.873334 7.093618 9.763105 8.171230 9.456944 40 H 11.189110 10.287423 12.429442 11.621098 12.635043 41 H 11.280720 9.560069 12.219477 10.643711 11.936065 42 H 9.201870 8.560014 10.313867 9.743654 10.567768 43 H 2.922725 4.331397 4.262083 5.333498 5.311484 44 H 9.617332 8.175440 10.319310 8.984302 10.033928 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391511 3.253422 0.000000 34 H 10.035054 2.624603 1.777895 0.000000 35 H 8.327128 3.063754 4.293682 4.776393 0.000000 36 H 10.051184 2.499672 4.737257 4.548961 1.775327 37 H 9.100358 2.477619 4.869489 4.902229 1.773601 38 H 8.749118 4.050800 2.623462 3.475721 3.515341 39 H 10.607606 4.338711 4.556628 4.591119 3.577913 40 H 13.995232 4.506993 6.160087 4.655283 6.451552 41 H 13.084069 5.825244 6.625250 6.122083 5.582200 42 H 11.835780 4.954637 3.585173 2.555092 6.888364 43 H 6.648647 5.159466 4.729088 5.471393 5.943889 44 H 11.004853 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864615 5.936715 7.126565 6.755740 46 H 4.603403 5.596522 4.538608 6.066329 3.864342 47 H 2.682276 8.978473 7.732610 9.167355 8.254006 48 H 2.681948 8.070713 6.738328 8.390526 6.131545 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744478 2.431735 0.000000 40 H 4.945106 6.147862 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792305 2.498937 4.304749 42 H 6.468388 7.230286 4.530650 5.379825 4.749975 43 H 6.824720 5.582051 6.726630 8.407054 9.393808 44 H 7.344635 8.397323 3.695712 4.728298 7.239856 45 H 8.044838 6.774749 7.494875 9.373490 11.223217 46 H 5.568638 4.952985 4.426617 6.084780 9.539671 47 H 9.784088 8.576092 8.855113 10.816771 13.327642 48 H 7.891407 7.240261 6.482616 8.148009 11.964933 41 42 43 44 45 41 H 0.000000 42 H 6.270200 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900398 4.174195 9.359142 0.000000 45 H 11.714869 9.230516 2.256947 10.077043 0.000000 46 H 8.548118 8.031567 4.806127 7.457759 4.302994 47 H 13.267248 11.111882 4.707954 11.229721 2.452758 48 H 10.590167 10.157938 6.355354 8.966798 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1364851435 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2806. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1349 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2806. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000743 -0.000003363 -0.000002511 2 9 0.000000500 -0.000002945 -0.000000676 3 9 -0.000000006 0.000000864 -0.000000192 4 8 -0.000000313 0.000001623 0.000000642 5 7 0.000000055 -0.000001209 0.000002843 6 7 0.000000075 -0.000000112 -0.000001616 7 7 -0.000000723 0.000000078 0.000004649 8 7 -0.000000654 -0.000001138 0.000005774 9 7 -0.000000376 0.000003554 -0.000000001 10 6 0.000000096 0.000000003 0.000000171 11 6 0.000000346 -0.000000501 -0.000001837 12 6 -0.000000090 -0.000001388 0.000001474 13 6 0.000000101 0.000000195 -0.000000060 14 6 0.000000220 0.000001107 -0.000003193 15 6 0.000000273 -0.000001163 -0.000001779 16 6 0.000000070 -0.000001273 -0.000000478 17 6 -0.000000435 0.000001858 0.000000237 18 6 0.000000358 -0.000001094 -0.000001487 19 6 0.000000083 -0.000001068 -0.000000616 20 6 -0.000000323 0.000002077 0.000000433 21 6 0.000000039 -0.000002712 0.000004364 22 6 0.000000556 -0.000002874 -0.000002116 23 6 0.000000027 0.000000685 -0.000000242 24 6 0.000000164 -0.000000095 -0.000001322 25 6 -0.000000467 -0.000000097 0.000005644 26 6 0.000000453 -0.000000929 -0.000001516 27 6 -0.000000112 0.000001759 -0.000000853 28 6 0.000000132 0.000000012 -0.000001325 29 6 -0.000000144 0.000002676 -0.000000360 30 6 -0.000000086 0.000001783 -0.000000555 31 6 -0.000000573 0.000002664 -0.000000159 32 1 0.000000450 -0.000001651 -0.000002358 33 1 -0.000000007 -0.000001712 0.000001577 34 1 0.000000263 -0.000002950 0.000001019 35 1 0.000000029 0.000002287 -0.000002766 36 1 0.000000147 0.000001546 -0.000003267 37 1 0.000000411 0.000000741 -0.000004565 38 1 -0.000000400 0.000001621 0.000001972 39 1 -0.000000440 0.000002992 0.000000731 40 1 0.000000386 -0.000002211 -0.000000872 41 1 -0.000000463 0.000003425 0.000000625 42 1 -0.000000062 -0.000003677 0.000004017 43 1 0.000000737 -0.000003877 -0.000002368 44 1 -0.000000913 0.000001126 0.000006784 45 1 0.000000476 -0.000002375 -0.000001926 46 1 -0.000000257 0.000002391 -0.000000615 47 1 0.000000178 -0.000000718 -0.000001349 48 1 -0.000000522 0.000004064 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000465 RMS 0.000000058 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 97 DE= -1.82D-11 DEPred=-2.85D-12 R= 6.37D+00 Trust test= 6.37D+00 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00025 0.00238 0.00284 0.00323 0.00533 Eigenvalues --- 0.00698 0.00963 0.01424 0.01449 0.01476 Eigenvalues --- 0.01747 0.01772 0.01966 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02125 0.02132 Eigenvalues --- 0.02146 0.02152 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02271 0.02410 Eigenvalues --- 0.02445 0.02699 0.02921 0.03776 0.04793 Eigenvalues --- 0.04843 0.04977 0.05346 0.05507 0.05625 Eigenvalues --- 0.05644 0.05884 0.06001 0.06617 0.07308 Eigenvalues --- 0.07945 0.08316 0.08422 0.09421 0.12590 Eigenvalues --- 0.14275 0.14997 0.15828 0.15990 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16016 0.16048 Eigenvalues --- 0.16066 0.16099 0.16164 0.16411 0.17362 Eigenvalues --- 0.17779 0.18810 0.19623 0.20306 0.22001 Eigenvalues --- 0.22455 0.22774 0.23065 0.24010 0.24040 Eigenvalues --- 0.24267 0.24437 0.24924 0.24991 0.25097 Eigenvalues --- 0.25164 0.25637 0.25826 0.26197 0.26498 Eigenvalues --- 0.27895 0.28652 0.28854 0.29056 0.30817 Eigenvalues --- 0.31584 0.31843 0.33122 0.34391 0.34442 Eigenvalues --- 0.34557 0.34674 0.34750 0.34876 0.35193 Eigenvalues --- 0.35391 0.35443 0.35476 0.35540 0.35627 Eigenvalues --- 0.35676 0.35713 0.35745 0.35996 0.36183 Eigenvalues --- 0.36299 0.40843 0.41271 0.41411 0.41967 Eigenvalues --- 0.42411 0.42707 0.44113 0.44659 0.45455 Eigenvalues --- 0.45752 0.46309 0.46402 0.46916 0.47133 Eigenvalues --- 0.47223 0.48562 0.49079 0.49941 0.50804 Eigenvalues --- 0.51281 0.53179 0.53733 0.55447 0.59727 Eigenvalues --- 0.62189 0.63824 1.25748 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-2.31365255D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.46960 0.53040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 -0.00000 0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 -0.00000 0.00000 0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 -0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 -0.00000 0.00000 0.00000 2.10133 A4 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 -0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 -0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 -0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 -0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 -0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 -0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88910 0.00000 -0.00000 0.00000 0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 0.00000 0.00000 -0.00000 0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 -0.00000 -0.00000 0.00000 -0.00000 2.11001 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 0.00000 -0.00000 0.00000 1.92887 A31 1.93231 -0.00000 -0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 -0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 0.00000 -0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 -0.00000 0.00000 0.00000 2.10636 A38 2.19751 -0.00000 0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A41 2.16133 -0.00000 0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 -0.00000 0.00000 0.00000 2.09011 A45 1.99850 -0.00000 -0.00000 0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 0.00000 -0.00000 0.00000 0.00000 2.20724 A48 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 -0.00000 0.00000 0.00000 2.12536 A51 2.06720 0.00000 -0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 -0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92913 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 D99 -0.00195 0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 0.00000 -0.00000 0.00000 0.00000 3.13818 D101 -3.13941 0.00000 -0.00000 0.00000 0.00000 -3.13941 D102 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D103 0.00168 0.00000 -0.00000 0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 -0.00000 0.00000 -0.00000 -3.13656 D105 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00123 D108 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D111 3.13730 0.00000 0.00000 0.00000 0.00000 3.13730 D112 -0.00266 0.00000 0.00000 -0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D115 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000027 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.659847D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778958 2.571629 2 9 0 -3.577955 -1.141547 1.742129 3 9 0 -7.049220 -1.128225 -1.422044 4 8 0 -0.882560 0.275597 -1.278989 5 7 0 -2.123231 2.064599 0.713509 6 7 0 1.551770 -1.020309 0.239902 7 7 0 -1.800106 2.771373 -0.406056 8 7 0 -3.448407 3.818607 0.736244 9 7 0 8.669039 0.995217 -1.657414 10 6 0 -1.573942 -0.217074 -0.145675 11 6 0 -0.893068 -1.575051 0.259507 12 6 0 -1.444160 0.809578 1.015629 13 6 0 -3.058589 -0.466742 -0.481634 14 6 0 -0.817743 -2.545977 -0.933353 15 6 0 0.480080 -1.401025 0.869800 16 6 0 -3.987633 -0.912022 0.464212 17 6 0 -3.547641 -0.258099 -1.777351 18 6 0 2.666313 -0.991902 1.061874 19 6 0 -5.326999 -1.141934 0.182972 20 6 0 -4.884458 -0.474654 -2.111955 21 6 0 -3.106114 2.705547 1.374922 22 6 0 2.426611 -1.372698 2.361092 23 6 0 -5.751805 -0.913172 -1.120135 24 6 0 3.961480 -0.571614 0.496728 25 6 0 -2.626081 3.808184 -0.345782 26 6 0 5.140287 -0.573694 1.265537 27 6 0 4.034182 -0.154760 -0.844865 28 6 0 6.350450 -0.172405 0.718031 29 6 0 5.239587 0.248502 -1.403896 30 6 0 6.409269 0.242992 -0.624710 31 6 0 7.655326 0.657648 -1.194241 32 1 0 -1.532357 -2.017115 1.027977 33 1 0 -0.385855 1.023950 1.176988 34 1 0 -1.875809 0.421018 1.936872 35 1 0 -0.169072 -2.144305 -1.712801 36 1 0 -1.810877 -2.717456 -1.355363 37 1 0 -0.414375 -3.507614 -0.605157 38 1 0 -1.073541 1.232838 -1.346107 39 1 0 -2.850971 0.076248 -2.536222 40 1 0 -6.007232 -1.485320 0.952555 41 1 0 -5.250230 -0.309621 -3.118752 42 1 0 -3.528029 2.336144 2.298752 43 1 0 3.116162 -1.435532 3.189719 44 1 0 -2.627407 4.577377 -1.105608 45 1 0 5.118931 -0.893781 2.301334 46 1 0 3.130212 -0.150763 -1.441483 47 1 0 7.251150 -0.179544 1.321778 48 1 0 5.281586 0.568310 -2.439320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466812 0.000000 3 F 8.799382 4.697004 0.000000 4 O 4.664943 4.289592 6.326047 0.000000 5 N 5.154152 3.667922 6.246605 2.951244 0.000000 6 N 2.575284 5.346537 8.760750 3.148391 4.821472 7 N 6.012486 4.804830 6.617574 2.798714 1.362852 8 N 7.242309 5.062777 6.488082 4.816394 2.198443 9 N 9.384058 12.888426 15.862789 9.586142 11.101259 10 C 3.910517 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741712 2.981237 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921367 4.092603 6.409380 2.843404 5.066939 15 C 1.766359 4.158839 7.875109 3.047153 4.337305 16 C 5.270368 1.361466 3.602502 3.753753 3.521138 17 C 6.310493 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282995 10.028959 4.436293 5.692389 19 C 6.574148 2.343102 2.354211 4.888738 4.563710 20 C 7.453145 4.123792 2.364176 4.155947 4.696321 21 C 6.043637 3.893277 6.170001 4.229904 1.346974 22 C 1.723820 6.040808 10.206040 5.188225 5.935538 23 C 7.539404 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662828 11.190488 5.228352 6.634782 25 C 7.157119 5.455756 6.714956 4.048445 2.101200 26 C 4.722808 8.749706 12.494586 6.593224 7.747517 27 C 5.000042 8.100057 11.141031 4.954596 6.728137 28 C 6.100674 10.028023 13.603112 7.516996 8.763988 29 C 6.319861 9.464605 12.365697 6.123481 7.873544 30 C 6.794617 10.356810 13.551638 7.321196 8.826814 31 C 8.221954 11.749297 14.814348 8.546850 10.061769 32 H 2.777720 2.336901 6.101517 3.316753 4.136231 33 H 3.335406 3.898495 7.469086 2.615066 2.077556 34 H 3.494957 2.318801 6.359769 3.368894 2.063781 35 H 4.400184 4.956062 6.960847 2.559918 5.236467 36 H 4.789079 3.898784 5.474518 3.134640 5.219755 37 H 3.803982 4.595244 7.095771 3.871167 5.975670 38 H 5.272423 4.631090 6.425661 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344145 3.878646 40 H 6.968912 2.577400 2.617629 5.860279 5.267307 41 H 8.409396 5.207377 2.604860 4.775327 5.486462 42 H 5.952768 3.522308 6.184251 4.903528 2.135459 43 H 2.455541 6.855155 11.166816 6.235951 6.770065 44 H 8.088942 6.459043 7.225403 4.645413 3.142838 45 H 4.451577 8.718367 12.727231 7.085482 7.982614 46 H 4.934782 7.491098 10.226272 4.038629 6.095120 47 H 6.796705 10.879874 14.592092 8.551514 9.658426 48 H 7.142981 9.944828 12.488469 6.279232 8.185997 6 7 8 9 10 6 N 0.000000 7 N 5.101881 0.000000 8 N 6.975903 2.262398 0.000000 9 N 7.636601 10.692223 12.670186 0.000000 10 C 3.250220 3.008282 4.536311 10.424666 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572217 12 C 3.595251 2.448780 3.626198 10.462142 1.555470 13 C 4.699197 3.474893 4.472069 11.876743 1.542523 14 C 3.052668 5.432982 7.086316 10.152012 2.572171 15 C 1.300090 4.923004 6.534172 8.898755 2.579135 16 C 5.544999 4.371503 4.769027 12.974213 2.584728 17 C 5.536629 3.756598 4.790358 12.281387 2.561159 18 C 1.385154 6.022122 7.786965 6.883015 4.476416 19 C 6.880079 5.300934 5.333122 14.277378 3.879280 20 C 6.874154 4.791661 5.348511 13.640543 3.859031 21 C 6.071750 2.209496 1.328148 12.279027 3.633384 22 C 2.321416 6.534185 8.006598 7.792517 4.860429 23 C 7.429897 5.449927 5.580458 14.556488 4.346108 24 C 2.464547 6.722087 8.616138 5.408919 5.583841 25 C 6.411848 1.326968 1.359084 11.713791 4.165302 26 C 3.758836 7.883702 9.661166 4.843265 6.870195 27 C 2.843988 6.541691 8.618392 4.844026 5.651885 28 C 4.896415 8.738476 10.580458 3.518797 7.971447 29 C 4.232251 7.544391 9.633643 3.518949 6.944354 30 C 5.093013 8.592692 10.574071 2.595936 8.010792 31 C 6.490432 9.720816 11.705183 1.164516 9.329738 32 H 3.335644 5.005772 6.149147 10.970595 2.149264 33 H 2.968419 2.749477 4.169363 9.488191 2.168208 34 H 4.087226 3.319520 3.931690 11.155376 2.198928 35 H 2.835086 5.341511 7.232439 9.379333 2.853728 36 H 4.090546 5.570327 7.055242 11.122221 2.787722 37 H 3.281240 6.433162 8.042277 10.192701 3.519002 38 H 3.805831 1.943883 4.081957 9.750448 1.947738 39 H 5.319156 3.592439 5.007116 11.589971 2.726087 40 H 7.606748 6.137195 5.892878 15.111517 4.740107 41 H 7.619242 5.362332 5.928729 14.056464 4.728937 42 H 6.427207 3.239001 2.155334 12.892548 4.038886 43 H 3.364692 7.402522 8.758943 7.761294 5.882735 44 H 7.114070 2.106050 2.154574 11.863644 5.001801 45 H 4.121911 8.284708 9.902292 5.642984 7.158236 46 H 2.464680 5.824004 7.986026 5.660257 4.879813 47 H 5.861764 9.675669 11.437158 3.502294 8.946345 48 H 4.859370 7.690125 9.841820 3.502637 7.271582 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930736 3.090090 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120453 1.398579 3.830300 4.512658 17 C 3.595819 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488146 5.952538 4.305197 2.232462 19 C 4.455692 4.424722 2.458307 4.852928 5.853292 20 C 4.771363 4.823556 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475388 22 C 3.934193 4.642786 6.244138 4.770302 2.452292 23 C 5.093998 5.107363 2.803640 5.200568 6.560048 24 C 4.962841 5.603382 7.088692 5.365092 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185607 26 C 6.198079 6.732818 8.383651 6.650048 4.749591 27 C 5.245441 5.865459 7.108914 5.409891 4.138223 28 C 7.392307 7.861857 9.489775 7.729418 5.999482 29 C 6.610727 7.130314 8.379848 6.687433 5.526620 30 C 7.577021 8.042889 9.495500 7.752632 6.331795 31 C 8.953958 9.365215 10.796297 9.062239 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593205 34 H 2.786328 1.089031 2.834829 4.261543 3.163653 35 H 2.176745 4.218484 3.560799 1.090713 2.764722 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809888 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987907 40 H 5.161690 5.108049 3.433497 5.622494 6.488388 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663328 43 H 4.967850 5.528446 7.248788 5.805894 3.511715 44 H 6.536347 4.482859 5.100823 7.351648 7.021396 45 H 6.385712 6.901350 8.648647 6.959673 4.881140 46 H 4.594425 5.280581 6.270758 4.645599 3.732074 47 H 8.330915 8.756741 10.470219 8.705898 6.895193 48 H 7.071352 7.565087 8.629159 7.012028 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042886 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833181 4.349134 6.862218 4.599586 5.043263 22 C 6.704692 7.352600 1.374930 8.057042 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852173 1.474276 9.311259 9.223082 25 C 4.978982 4.408324 7.282290 5.663763 5.153867 26 C 9.169270 9.210802 2.517325 10.538450 10.578884 27 C 8.163127 7.639650 2.491490 9.469038 9.013878 28 C 10.367613 10.208157 3.789811 11.729838 11.589794 29 C 9.485685 8.809738 3.773640 10.775166 10.174506 30 C 10.517384 10.035922 4.287102 11.845267 11.413815 31 C 11.864772 11.255447 5.718507 13.178618 12.624203 32 H 2.750898 3.876258 4.322157 3.984882 4.845095 33 H 4.150763 4.513165 3.659596 5.485802 5.770649 34 H 2.899228 4.129367 4.836614 4.174889 5.123202 35 H 4.565009 3.869970 4.131133 5.585957 5.018159 36 H 3.362843 3.040207 5.372690 4.148718 3.879368 37 H 4.544097 4.663769 4.312590 5.509216 5.608113 38 H 4.045938 2.920623 4.973364 5.105833 4.245603 39 H 3.357272 1.083061 6.672904 3.874106 2.149085 40 H 2.155442 3.874022 8.688256 1.083000 3.416620 41 H 3.846384 2.168138 8.978574 3.405881 1.083820 42 H 3.758638 4.831676 7.139722 4.450825 5.403223 43 H 7.626687 8.394308 2.219661 8.967368 9.645774 44 H 5.869246 4.967886 7.983628 6.454359 5.624058 45 H 9.290041 9.599440 2.749768 10.661449 10.941690 46 H 7.407759 6.687155 2.681326 8.668661 8.049184 47 H 11.295228 11.234975 4.663497 12.666211 12.615491 48 H 9.825493 8.892492 4.640289 11.060897 10.224647 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130313 8.900370 0.000000 24 C 7.839763 2.544290 9.852857 0.000000 25 C 2.099300 7.726474 5.714978 7.955401 0.000000 26 C 8.875163 3.033593 11.155462 1.407359 9.061659 27 C 8.005787 3.787587 9.819190 1.406742 7.766151 28 C 9.906599 4.420053 12.263448 2.432184 9.876988 29 C 9.132886 4.971545 11.056251 2.432801 8.698256 30 C 10.030215 5.233262 12.225950 2.812984 9.717301 31 C 11.251803 6.640946 13.499041 4.244403 10.786708 32 H 4.990052 4.226806 4.861770 5.705606 6.084205 33 H 3.204177 3.880205 6.150010 4.680588 3.884507 34 H 2.654903 4.680619 5.113579 6.093707 4.152868 35 H 6.456106 4.891784 5.747507 4.941339 6.583141 36 H 6.208144 5.794541 4.340701 6.430783 6.653404 37 H 7.054753 4.629006 5.956886 5.383526 7.647210 38 H 3.701921 5.725662 5.151949 5.657166 3.169138 39 H 4.719677 7.344113 3.376254 7.485185 4.333122 40 H 5.114513 8.551395 2.165327 10.020871 6.413973 41 H 5.820789 9.491718 2.147166 9.899290 5.615322 42 H 1.080709 7.015492 5.214596 8.233777 3.158159 43 H 7.691472 1.079838 9.873628 2.951799 8.542229 44 H 3.144191 8.541926 6.317293 8.514283 1.081201 45 H 9.025783 2.735237 11.396478 2.167969 9.439327 46 H 7.415012 4.055584 8.920468 2.150531 7.071685 47 H 10.751720 5.077398 13.250584 3.414141 10.781578 48 H 9.458844 5.912898 11.210297 3.415039 8.798345 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831111 6.161352 8.101707 7.543623 8.420741 33 H 5.753135 5.001397 6.857092 6.237618 7.073169 34 H 7.117987 6.557253 8.337209 7.862527 8.673863 35 H 6.287019 4.730639 7.231978 5.922376 7.082210 36 H 7.731980 6.402556 8.796789 7.649071 8.767491 37 H 6.554514 5.575728 7.657500 6.834740 7.786497 38 H 6.978245 5.316531 7.832689 6.389666 7.582390 39 H 8.873331 7.093615 9.763100 8.171227 9.456940 40 H 11.189111 10.287424 12.429443 11.621099 12.635043 41 H 11.280717 9.560066 12.219473 10.643707 11.936061 42 H 9.201869 8.560021 10.313866 9.743661 10.567772 43 H 2.922725 4.331397 4.262083 5.333498 5.311484 44 H 9.617325 8.175443 10.319302 8.984304 10.033925 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391514 3.253420 0.000000 34 H 10.035058 2.624603 1.777895 0.000000 35 H 8.327127 3.063754 4.293683 4.776394 0.000000 36 H 10.051183 2.499672 4.737257 4.548961 1.775327 37 H 9.100357 2.477620 4.869489 4.902229 1.773601 38 H 8.749115 4.050800 2.623462 3.475721 3.515341 39 H 10.607602 4.338712 4.556628 4.591119 3.577912 40 H 13.995233 4.506995 6.160088 4.655283 6.451550 41 H 13.084064 5.825245 6.625250 6.122082 5.582198 42 H 11.835784 4.954638 3.585173 2.555092 6.888364 43 H 6.648648 5.159466 4.729087 5.471396 5.943889 44 H 11.004850 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864616 5.936709 7.126564 6.755744 46 H 4.603403 5.596521 4.538620 6.066338 3.864336 47 H 2.682276 8.978473 7.732607 9.167355 8.254008 48 H 2.681948 8.070712 6.738337 8.390534 6.131540 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206400 4.744478 2.431734 0.000000 40 H 4.945103 6.147861 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792305 2.498937 4.304749 42 H 6.468388 7.230286 4.530650 5.379824 4.749977 43 H 6.824720 5.582051 6.726628 8.407053 9.393812 44 H 7.344636 8.397323 3.695711 4.728297 7.239858 45 H 8.044841 6.774754 7.494868 9.373486 11.223218 46 H 5.568634 4.952977 4.426622 6.084779 9.539672 47 H 9.784090 8.576095 8.855107 10.816767 13.327643 48 H 7.891403 7.240255 6.482619 8.148006 11.964934 41 42 43 44 45 41 H 0.000000 42 H 6.270199 0.000000 43 H 10.538548 7.691855 0.000000 44 H 5.900398 4.174195 9.359139 0.000000 45 H 11.714866 9.230511 2.256946 10.077032 0.000000 46 H 8.548116 8.031577 4.806127 7.457767 4.302994 47 H 13.267244 11.111880 4.707954 11.229710 2.452758 48 H 10.590163 10.157947 6.355354 8.966804 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1364613890 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1895. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 2848 2653. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 362. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1480 488. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000647 -0.000003418 -0.000002383 2 9 0.000000440 -0.000002907 -0.000000889 3 9 -0.000000130 0.000000844 -0.000000238 4 8 -0.000000270 0.000001566 0.000000635 5 7 -0.000000317 -0.000001270 0.000003394 6 7 0.000000265 -0.000000117 -0.000001499 7 7 -0.000000383 0.000000306 0.000004010 8 7 -0.000000369 -0.000001710 0.000005943 9 7 -0.000000487 0.000003515 0.000000046 10 6 -0.000000039 -0.000000099 0.000000062 11 6 0.000000228 -0.000000489 -0.000001868 12 6 0.000000063 -0.000001705 0.000001465 13 6 -0.000000092 0.000000171 0.000000034 14 6 0.000000208 0.000001127 -0.000003205 15 6 0.000000376 -0.000001117 -0.000001825 16 6 0.000000254 -0.000001228 -0.000000453 17 6 -0.000000177 0.000001860 0.000000453 18 6 0.000000287 -0.000001035 -0.000001746 19 6 0.000000271 -0.000001068 -0.000000450 20 6 -0.000000283 0.000002134 0.000000239 21 6 -0.000000298 -0.000002254 0.000004389 22 6 0.000000598 -0.000002852 -0.000002165 23 6 -0.000000116 0.000000628 -0.000000121 24 6 0.000000159 -0.000000093 -0.000001316 25 6 -0.000000709 0.000000115 0.000005769 26 6 0.000000201 -0.000000987 -0.000001509 27 6 -0.000000150 0.000001717 -0.000000715 28 6 0.000000127 -0.000000082 -0.000001056 29 6 -0.000000389 0.000002670 -0.000000455 30 6 -0.000000207 0.000001786 -0.000000636 31 6 -0.000000115 0.000002814 -0.000000351 32 1 0.000000467 -0.000001639 -0.000002357 33 1 0.000000058 -0.000001649 0.000001592 34 1 0.000000242 -0.000002926 0.000001007 35 1 0.000000021 0.000002280 -0.000002747 36 1 0.000000181 0.000001553 -0.000003248 37 1 0.000000411 0.000000744 -0.000004561 38 1 -0.000000416 0.000001666 0.000001989 39 1 -0.000000445 0.000002995 0.000000701 40 1 0.000000362 -0.000002213 -0.000000886 41 1 -0.000000504 0.000003431 0.000000559 42 1 0.000000065 -0.000003641 0.000003810 43 1 0.000000746 -0.000003884 -0.000002334 44 1 -0.000000871 0.000001063 0.000006787 45 1 0.000000517 -0.000002378 -0.000001958 46 1 -0.000000209 0.000002413 -0.000000591 47 1 0.000000278 -0.000000729 -0.000001321 48 1 -0.000000493 0.000004095 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006787 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000031 Search for a local minimum. Step number 98 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 98 DE= 7.73D-12 DEPred=-2.66D-12 R=-2.91D+00 Trust test=-2.91D+00 RLast= 1.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00032 0.00237 0.00264 0.00298 0.00533 Eigenvalues --- 0.00701 0.00965 0.01424 0.01445 0.01480 Eigenvalues --- 0.01748 0.01775 0.01968 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02132 Eigenvalues --- 0.02146 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02271 0.02406 Eigenvalues --- 0.02445 0.02694 0.02921 0.03787 0.04678 Eigenvalues --- 0.04822 0.04938 0.05341 0.05504 0.05611 Eigenvalues --- 0.05624 0.05860 0.05976 0.06611 0.07277 Eigenvalues --- 0.07943 0.08299 0.08417 0.09419 0.12545 Eigenvalues --- 0.14196 0.14896 0.15723 0.15988 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16017 0.16049 Eigenvalues --- 0.16064 0.16097 0.16161 0.16385 0.17334 Eigenvalues --- 0.17771 0.18853 0.19466 0.20275 0.21988 Eigenvalues --- 0.22453 0.22760 0.23030 0.24000 0.24036 Eigenvalues --- 0.24261 0.24426 0.24921 0.24989 0.25057 Eigenvalues --- 0.25127 0.25627 0.25812 0.26186 0.26503 Eigenvalues --- 0.27824 0.28756 0.28774 0.29026 0.30822 Eigenvalues --- 0.31443 0.31833 0.33230 0.34394 0.34445 Eigenvalues --- 0.34557 0.34681 0.34749 0.34877 0.35192 Eigenvalues --- 0.35348 0.35437 0.35474 0.35539 0.35627 Eigenvalues --- 0.35676 0.35715 0.35742 0.35987 0.36192 Eigenvalues --- 0.36264 0.40834 0.41273 0.41471 0.41846 Eigenvalues --- 0.42379 0.42700 0.44200 0.44467 0.45427 Eigenvalues --- 0.45728 0.46250 0.46390 0.46901 0.47136 Eigenvalues --- 0.47213 0.48474 0.49088 0.49778 0.50951 Eigenvalues --- 0.51319 0.53195 0.53702 0.55460 0.59731 Eigenvalues --- 0.62214 0.63715 1.25707 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-6.96923587D-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: 0.65897 0.34103 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 0.00000 -0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 -0.00000 0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 -0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 -0.00000 -0.00000 0.00000 -0.00000 1.87548 A3 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 0.00000 -0.00000 0.00000 1.93043 A12 1.91936 -0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 0.00000 1.94566 A16 1.97983 0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 -0.00000 -0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 0.00000 -0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 -0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 -0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 -0.00000 0.00000 -0.00000 1.87306 A24 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 -0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 0.00000 0.00000 -0.00000 0.00000 1.90629 A27 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 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3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000017 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-7.493857D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778961 2.571628 2 9 0 -3.577953 -1.141544 1.742130 3 9 0 -7.049222 -1.128224 -1.422039 4 8 0 -0.882561 0.275595 -1.278992 5 7 0 -2.123230 2.064599 0.713506 6 7 0 1.551769 -1.020309 0.239902 7 7 0 -1.800106 2.771372 -0.406060 8 7 0 -3.448403 3.818608 0.736242 9 7 0 8.669039 0.995222 -1.657410 10 6 0 -1.573942 -0.217074 -0.145677 11 6 0 -0.893068 -1.575052 0.259506 12 6 0 -1.444158 0.809578 1.015626 13 6 0 -3.058589 -0.466742 -0.481634 14 6 0 -0.817743 -2.545978 -0.933354 15 6 0 0.480080 -1.401027 0.869799 16 6 0 -3.987632 -0.912021 0.464213 17 6 0 -3.547643 -0.258100 -1.777351 18 6 0 2.666312 -0.991904 1.061873 19 6 0 -5.326999 -1.141933 0.182976 20 6 0 -4.884460 -0.474656 -2.111953 21 6 0 -3.106110 2.705548 1.374920 22 6 0 2.426610 -1.372701 2.361091 23 6 0 -5.751806 -0.913172 -1.120131 24 6 0 3.961479 -0.571614 0.496729 25 6 0 -2.626079 3.808183 -0.345785 26 6 0 5.140287 -0.573697 1.265538 27 6 0 4.034181 -0.154756 -0.844863 28 6 0 6.350450 -0.172407 0.718032 29 6 0 5.239586 0.248508 -1.403893 30 6 0 6.409268 0.242995 -0.624708 31 6 0 7.655325 0.657652 -1.194237 32 1 0 -1.532358 -2.017115 1.027975 33 1 0 -0.385853 1.023950 1.176984 34 1 0 -1.875806 0.421019 1.936870 35 1 0 -0.169072 -2.144307 -1.712802 36 1 0 -1.810877 -2.717456 -1.355365 37 1 0 -0.414376 -3.507615 -0.605158 38 1 0 -1.073541 1.232836 -1.346110 39 1 0 -2.850973 0.076245 -2.536222 40 1 0 -6.007231 -1.485317 0.952560 41 1 0 -5.250234 -0.309623 -3.118750 42 1 0 -3.528024 2.336146 2.298751 43 1 0 3.116161 -1.435536 3.189718 44 1 0 -2.627407 4.577375 -1.105612 45 1 0 5.118931 -0.893787 2.301333 46 1 0 3.130211 -0.150757 -1.441481 47 1 0 7.251150 -0.179548 1.321779 48 1 0 5.281585 0.568319 -2.439317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664945 4.289592 6.326047 0.000000 5 N 5.154154 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346535 8.760750 3.148392 4.821470 7 N 6.012489 4.804829 6.617573 2.798714 1.362852 8 N 7.242311 5.062776 6.488082 4.816394 2.198443 9 N 9.384058 12.888423 15.862791 9.586142 11.101255 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741713 2.981236 6.412022 2.421942 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921366 4.092604 6.409381 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521138 17 C 6.310493 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282992 10.028959 4.436294 5.692388 19 C 6.574146 2.343102 2.354211 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043637 3.893276 6.170002 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188227 5.935538 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662825 11.190488 5.228353 6.634779 25 C 7.157121 5.455755 6.714955 4.048446 2.101200 26 C 4.722808 8.749703 12.494586 6.593226 7.747517 27 C 5.000042 8.100054 11.141032 4.954596 6.728132 28 C 6.100674 10.028020 13.603113 7.516998 8.763986 29 C 6.319861 9.464603 12.365699 6.123481 7.873539 30 C 6.794617 10.356807 13.551639 7.321197 8.826810 31 C 8.221954 11.749294 14.814350 8.546851 10.061765 32 H 2.777720 2.336900 6.101515 3.316753 4.136232 33 H 3.335409 3.898494 7.469086 2.615066 2.077556 34 H 3.494957 2.318800 6.359768 3.368894 2.063781 35 H 4.400183 4.956063 6.960850 2.559918 5.236467 36 H 4.789079 3.898786 5.474520 3.134638 5.219755 37 H 3.803980 4.595245 7.095772 3.871166 5.975670 38 H 5.272425 4.631090 6.425662 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952767 3.522308 6.184252 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235953 6.770065 44 H 8.088944 6.459042 7.225402 4.645413 3.142838 45 H 4.451577 8.718365 12.727231 7.085485 7.982615 46 H 4.934781 7.491095 10.226273 4.038628 6.095113 47 H 6.796705 10.879872 14.592092 8.551516 9.658426 48 H 7.142981 9.944825 12.488471 6.279231 8.185990 6 7 8 9 10 6 N 0.000000 7 N 5.101880 0.000000 8 N 6.975901 2.262398 0.000000 9 N 7.636601 10.692220 12.670181 0.000000 10 C 3.250220 3.008282 4.536311 10.424665 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572217 12 C 3.595249 2.448780 3.626198 10.462138 1.555470 13 C 4.699197 3.474892 4.472069 11.876743 1.542523 14 C 3.052668 5.432982 7.086317 10.152014 2.572171 15 C 1.300090 4.923004 6.534172 8.898755 2.579136 16 C 5.544999 4.371502 4.769027 12.974212 2.584728 17 C 5.536630 3.756597 4.790360 12.281388 2.561159 18 C 1.385154 6.022123 7.786964 6.883015 4.476415 19 C 6.880079 5.300933 5.333122 14.277378 3.879280 20 C 6.874155 4.791660 5.348512 13.640545 3.859031 21 C 6.071748 2.209496 1.328148 12.279021 3.633384 22 C 2.321416 6.534187 8.006598 7.792517 4.860430 23 C 7.429898 5.449926 5.580459 14.556490 4.346108 24 C 2.464547 6.722087 8.616135 5.408919 5.583840 25 C 6.411848 1.326968 1.359084 11.713787 4.165302 26 C 3.758836 7.883703 9.661164 4.843265 6.870195 27 C 2.843988 6.541687 8.618386 4.844026 5.651884 28 C 4.896415 8.738476 10.580456 3.518798 7.971447 29 C 4.232251 7.544387 9.633636 3.518949 6.944353 30 C 5.093013 8.592690 10.574066 2.595936 8.010791 31 C 6.490432 9.720813 11.705178 1.164516 9.329737 32 H 3.335644 5.005772 6.149147 10.970595 2.149264 33 H 2.968417 2.749477 4.169362 9.488186 2.168208 34 H 4.087223 3.319520 3.931689 11.155371 2.198928 35 H 2.835087 5.341511 7.232439 9.379334 2.853728 36 H 4.090547 5.570326 7.055242 11.122223 2.787722 37 H 3.281241 6.433162 8.042277 10.192703 3.519002 38 H 3.805831 1.943883 4.081958 9.750447 1.947738 39 H 5.319157 3.592440 5.007118 11.589974 2.726087 40 H 7.606747 6.137194 5.892878 15.111516 4.740107 41 H 7.619243 5.362331 5.928731 14.056467 4.728937 42 H 6.427204 3.239001 2.155334 12.892541 4.038886 43 H 3.364692 7.402525 8.758943 7.761294 5.882735 44 H 7.114070 2.106050 2.154574 11.863641 5.001801 45 H 4.121911 8.284711 9.902293 5.642984 7.158237 46 H 2.464680 5.823998 7.986019 5.660257 4.879811 47 H 5.861764 9.675670 11.437157 3.502294 8.946345 48 H 4.859370 7.690118 9.841811 3.502637 7.271580 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830301 4.512658 17 C 3.595818 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488144 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852929 5.853292 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675933 6.176025 5.475387 22 C 3.934193 4.642786 6.244138 4.770301 2.452292 23 C 5.093998 5.107363 2.803640 5.200569 6.560048 24 C 4.962841 5.603379 7.088692 5.365092 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185607 26 C 6.198079 6.732816 8.383651 6.650048 4.749591 27 C 5.245441 5.865454 7.108914 5.409893 4.138223 28 C 7.392307 7.861855 9.489775 7.729418 5.999481 29 C 6.610727 7.130309 8.379848 6.687435 5.526620 30 C 7.577021 8.042886 9.495500 7.752633 6.331795 31 C 8.953958 9.365211 10.796297 9.062240 7.744840 32 H 1.093004 2.828096 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163651 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724993 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791605 3.890056 2.135245 3.685006 4.987908 40 H 5.161690 5.108049 3.433496 5.622496 6.488387 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975814 6.451920 5.663326 43 H 4.967850 5.528447 7.248788 5.805894 3.511715 44 H 6.536347 4.482859 5.100822 7.351648 7.021397 45 H 6.385712 6.901350 8.648648 6.959672 4.881140 46 H 4.594425 5.280574 6.270757 4.645602 3.732074 47 H 8.330915 8.756739 10.470220 8.705898 6.895193 48 H 7.071352 7.565081 8.629158 7.012031 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833181 4.349135 6.862216 4.599586 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852174 1.474276 9.311258 9.223083 25 C 4.978981 4.408324 7.282290 5.663762 5.153867 26 C 9.169269 9.210803 2.517325 10.538449 10.578885 27 C 8.163125 7.639651 2.491490 9.469037 9.013879 28 C 10.367612 10.208159 3.789811 11.729837 11.589796 29 C 9.485684 8.809739 3.773640 10.775165 10.174508 30 C 10.517383 10.035923 4.287102 11.845267 11.413817 31 C 11.864771 11.255448 5.718507 13.178618 12.624205 32 H 2.750897 3.876256 4.322157 3.984881 4.845093 33 H 4.150763 4.513165 3.659594 5.485802 5.770649 34 H 2.899228 4.129367 4.836611 4.174889 5.123202 35 H 4.565011 3.869972 4.131133 5.585959 5.018161 36 H 3.362845 3.040207 5.372690 4.148720 3.879368 37 H 4.544098 4.663769 4.312591 5.509217 5.608113 38 H 4.045938 2.920623 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758638 4.831678 7.139719 4.450826 5.403225 43 H 7.626685 8.394308 2.219661 8.967366 9.645774 44 H 5.869245 4.967886 7.983628 6.454358 5.624058 45 H 9.290040 9.599441 2.749768 10.661448 10.941691 46 H 7.407758 6.687156 2.681326 8.668661 8.049186 47 H 11.295227 11.234977 4.663498 12.666211 12.615492 48 H 9.825491 8.892493 4.640288 11.060897 10.224649 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839760 2.544290 9.852858 0.000000 25 C 2.099300 7.726475 5.714978 7.955400 0.000000 26 C 8.875161 3.033593 11.155462 1.407359 9.061660 27 C 8.005781 3.787587 9.819191 1.406742 7.766147 28 C 9.906596 4.420053 12.263448 2.432184 9.876987 29 C 9.132880 4.971545 11.056252 2.432801 8.698251 30 C 10.030210 5.233262 12.225951 2.812984 9.717298 31 C 11.251797 6.640946 13.499042 4.244404 10.786705 32 H 4.990052 4.226806 4.861769 5.705606 6.084205 33 H 3.204177 3.880206 6.150010 4.680585 3.884507 34 H 2.654903 4.680617 5.113579 6.093703 4.152867 35 H 6.456107 4.891783 5.747510 4.941340 6.583142 36 H 6.208145 5.794541 4.340703 6.430784 6.653404 37 H 7.054753 4.629006 5.956886 5.383527 7.647210 38 H 3.701922 5.725664 5.151949 5.657166 3.169139 39 H 4.719679 7.344114 3.376254 7.485187 4.333124 40 H 5.114513 8.551393 2.165327 10.020869 6.413972 41 H 5.820790 9.491719 2.147166 9.899292 5.615323 42 H 1.080709 7.015490 5.214598 8.233773 3.158159 43 H 7.691471 1.079838 9.873626 2.951799 8.542230 44 H 3.144191 8.541928 6.317293 8.514283 1.081201 45 H 9.025783 2.735237 11.396478 2.167969 9.439330 46 H 7.415004 4.055583 8.920469 2.150531 7.071678 47 H 10.751718 5.077398 13.250585 3.414141 10.781579 48 H 9.458836 5.912898 11.210298 3.415039 8.798338 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831111 6.161352 8.101707 7.543623 8.420741 33 H 5.753133 5.001391 6.857090 6.237612 7.073165 34 H 7.117984 6.557247 8.337205 7.862522 8.673858 35 H 6.287019 4.730641 7.231978 5.922378 7.082211 36 H 7.731980 6.402558 8.796789 7.649073 8.767492 37 H 6.554514 5.575732 7.657501 6.834744 7.786500 38 H 6.978246 5.316529 7.832690 6.389664 7.582390 39 H 8.873333 7.093617 9.763103 8.171229 9.456942 40 H 11.189109 10.287423 12.429441 11.621098 12.635042 41 H 11.280719 9.560068 12.219475 10.643710 11.936064 42 H 9.201865 8.560014 10.313862 9.743654 10.567765 43 H 2.922725 4.331397 4.262083 5.333498 5.311484 44 H 9.617326 8.175439 10.319303 8.984300 10.033923 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391509 3.253421 0.000000 34 H 10.035053 2.624603 1.777895 0.000000 35 H 8.327129 3.063754 4.293682 4.776393 0.000000 36 H 10.051184 2.499672 4.737256 4.548961 1.775327 37 H 9.100360 2.477619 4.869489 4.902229 1.773601 38 H 8.749115 4.050800 2.623462 3.475721 3.515340 39 H 10.607604 4.338711 4.556628 4.591119 3.577913 40 H 13.995232 4.506994 6.160087 4.655283 6.451552 41 H 13.084068 5.825244 6.625250 6.122082 5.582200 42 H 11.835777 4.954638 3.585172 2.555092 6.888365 43 H 6.648648 5.159466 4.729088 5.471394 5.943889 44 H 11.004847 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864616 5.936710 7.126562 6.755743 46 H 4.603403 5.596521 4.538612 6.066331 3.864340 47 H 2.682276 8.978473 7.732606 9.167352 8.254008 48 H 2.681948 8.070712 6.738330 8.390527 6.131543 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744478 2.431735 0.000000 40 H 4.945106 6.147862 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530651 5.379826 4.749977 43 H 6.824720 5.582051 6.726630 8.407054 9.393809 44 H 7.344635 8.397323 3.695711 4.728298 7.239856 45 H 8.044840 6.774753 7.494871 9.373488 11.223216 46 H 5.568636 4.952982 4.426619 6.084780 9.539671 47 H 9.784090 8.576095 8.855109 10.816769 13.327642 48 H 7.891406 7.240259 6.482616 8.148008 11.964933 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900398 4.174195 9.359142 0.000000 45 H 11.714868 9.230510 2.256946 10.077036 0.000000 46 H 8.548118 8.031569 4.806127 7.457761 4.302994 47 H 13.267246 11.111876 4.707954 11.229712 2.452758 48 H 10.590166 10.157938 6.355354 8.966797 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365269371 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2464 934. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1120. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3401 3186. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000636 -0.000003413 -0.000002372 2 9 0.000000421 -0.000002910 -0.000000888 3 9 -0.000000112 0.000000852 -0.000000236 4 8 -0.000000250 0.000001552 0.000000656 5 7 -0.000000260 -0.000001392 0.000003465 6 7 0.000000252 -0.000000106 -0.000001454 7 7 -0.000000391 0.000000351 0.000004005 8 7 -0.000000324 -0.000001719 0.000005881 9 7 -0.000000452 0.000003525 0.000000029 10 6 -0.000000040 -0.000000084 0.000000050 11 6 0.000000254 -0.000000519 -0.000001867 12 6 0.000000093 -0.000001712 0.000001455 13 6 -0.000000074 0.000000168 0.000000033 14 6 0.000000210 0.000001136 -0.000003190 15 6 0.000000378 -0.000001113 -0.000001880 16 6 0.000000251 -0.000001241 -0.000000412 17 6 -0.000000205 0.000001869 0.000000418 18 6 0.000000285 -0.000001044 -0.000001785 19 6 0.000000246 -0.000001065 -0.000000482 20 6 -0.000000285 0.000002132 0.000000247 21 6 -0.000000330 -0.000002133 0.000004285 22 6 0.000000622 -0.000002840 -0.000002167 23 6 -0.000000104 0.000000619 -0.000000121 24 6 0.000000157 -0.000000100 -0.000001314 25 6 -0.000000788 0.000000155 0.000005833 26 6 0.000000201 -0.000000978 -0.000001529 27 6 -0.000000136 0.000001713 -0.000000689 28 6 0.000000134 -0.000000063 -0.000001103 29 6 -0.000000359 0.000002666 -0.000000438 30 6 -0.000000176 0.000001789 -0.000000641 31 6 -0.000000218 0.000002781 -0.000000298 32 1 0.000000466 -0.000001641 -0.000002351 33 1 0.000000061 -0.000001659 0.000001585 34 1 0.000000239 -0.000002924 0.000001019 35 1 0.000000021 0.000002279 -0.000002752 36 1 0.000000173 0.000001550 -0.000003256 37 1 0.000000414 0.000000740 -0.000004565 38 1 -0.000000437 0.000001666 0.000001990 39 1 -0.000000449 0.000003003 0.000000699 40 1 0.000000362 -0.000002214 -0.000000887 41 1 -0.000000497 0.000003429 0.000000575 42 1 0.000000059 -0.000003672 0.000003845 43 1 0.000000747 -0.000003882 -0.000002327 44 1 -0.000000865 0.000001055 0.000006794 45 1 0.000000513 -0.000002374 -0.000001947 46 1 -0.000000213 0.000002409 -0.000000598 47 1 0.000000262 -0.000000723 -0.000001327 48 1 -0.000000493 0.000004086 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006794 RMS 0.000001850 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 0.000000028 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 99 Trust test= 0.00D+00 RLast= 7.89D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00033 0.00238 0.00283 0.00309 0.00532 Eigenvalues --- 0.00696 0.00963 0.01425 0.01449 0.01476 Eigenvalues --- 0.01744 0.01768 0.01968 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02132 Eigenvalues --- 0.02146 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02271 0.02409 Eigenvalues --- 0.02445 0.02692 0.02915 0.03782 0.04728 Eigenvalues --- 0.04824 0.04950 0.05339 0.05505 0.05623 Eigenvalues --- 0.05625 0.05869 0.05988 0.06615 0.07293 Eigenvalues --- 0.07931 0.08299 0.08418 0.09418 0.12566 Eigenvalues --- 0.14241 0.14927 0.15758 0.15988 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16017 0.16051 Eigenvalues --- 0.16067 0.16099 0.16161 0.16407 0.17362 Eigenvalues --- 0.17768 0.18780 0.19533 0.20307 0.21991 Eigenvalues --- 0.22454 0.22759 0.23048 0.24005 0.24052 Eigenvalues --- 0.24272 0.24436 0.24924 0.24991 0.25068 Eigenvalues --- 0.25126 0.25629 0.25812 0.26194 0.26497 Eigenvalues --- 0.27844 0.28660 0.28797 0.29043 0.30807 Eigenvalues --- 0.31512 0.31858 0.33150 0.34401 0.34446 Eigenvalues --- 0.34557 0.34678 0.34750 0.34887 0.35194 Eigenvalues --- 0.35355 0.35437 0.35474 0.35539 0.35628 Eigenvalues --- 0.35678 0.35717 0.35739 0.35988 0.36185 Eigenvalues --- 0.36264 0.40836 0.41291 0.41453 0.41868 Eigenvalues --- 0.42392 0.42703 0.44176 0.44513 0.45442 Eigenvalues --- 0.45737 0.46278 0.46398 0.46898 0.47137 Eigenvalues --- 0.47219 0.48476 0.49065 0.49817 0.51075 Eigenvalues --- 0.51370 0.53223 0.53697 0.55450 0.59710 Eigenvalues --- 0.62122 0.63737 1.25733 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-4.61621194D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.25955151D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 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1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 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3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 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=-4.643428D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778954 2.571628 2 9 0 -3.577953 -1.141548 1.742129 3 9 0 -7.049221 -1.128226 -1.422041 4 8 0 -0.882562 0.275599 -1.278990 5 7 0 -2.123233 2.064599 0.713510 6 7 0 1.551770 -1.020308 0.239900 7 7 0 -1.800109 2.771375 -0.406054 8 7 0 -3.448411 3.818604 0.736247 9 7 0 8.669043 0.995210 -1.657412 10 6 0 -1.573943 -0.217073 -0.145677 11 6 0 -0.893067 -1.575050 0.259504 12 6 0 -1.444160 0.809579 1.015628 13 6 0 -3.058589 -0.466741 -0.481634 14 6 0 -0.817741 -2.545975 -0.933356 15 6 0 0.480081 -1.401024 0.869798 16 6 0 -3.987632 -0.912023 0.464212 17 6 0 -3.547643 -0.258098 -1.777351 18 6 0 2.666313 -0.991901 1.061873 19 6 0 -5.326998 -1.141935 0.182974 20 6 0 -4.884460 -0.474654 -2.111954 21 6 0 -3.106116 2.705544 1.374924 22 6 0 2.426610 -1.372695 2.361091 23 6 0 -5.751805 -0.913173 -1.120133 24 6 0 3.961481 -0.571614 0.496728 25 6 0 -2.626085 3.808185 -0.345778 26 6 0 5.140286 -0.573689 1.265540 27 6 0 4.034185 -0.154767 -0.844867 28 6 0 6.350450 -0.172402 0.718034 29 6 0 5.239591 0.248494 -1.403898 30 6 0 6.409271 0.242989 -0.624709 31 6 0 7.655330 0.657643 -1.194239 32 1 0 -1.532356 -2.017115 1.027974 33 1 0 -0.385855 1.023951 1.176986 34 1 0 -1.875807 0.421017 1.936871 35 1 0 -0.169071 -2.144301 -1.712804 36 1 0 -1.810875 -2.717453 -1.355367 37 1 0 -0.414373 -3.507612 -0.605162 38 1 0 -1.073543 1.232840 -1.346107 39 1 0 -2.850973 0.076250 -2.536222 40 1 0 -6.007230 -1.485322 0.952557 41 1 0 -5.250233 -0.309620 -3.118751 42 1 0 -3.528031 2.336140 2.298753 43 1 0 3.116160 -1.435529 3.189718 44 1 0 -2.627413 4.577378 -1.105603 45 1 0 5.118928 -0.893770 2.301338 46 1 0 3.130216 -0.150774 -1.441487 47 1 0 7.251149 -0.179537 1.321784 48 1 0 5.281593 0.568296 -2.439324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664942 4.289592 6.326047 0.000000 5 N 5.154149 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346537 8.760751 3.148393 4.821474 7 N 6.012484 4.804830 6.617575 2.798715 1.362852 8 N 7.242306 5.062775 6.488079 4.816394 2.198443 9 N 9.384058 12.888427 15.862794 9.586147 11.101265 10 C 3.910516 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868653 12 C 3.741709 2.981237 6.412023 2.421941 1.458592 13 C 5.065699 2.381224 4.152959 2.433504 2.951431 14 C 3.921368 4.092604 6.409381 2.843404 5.066939 15 C 1.766359 4.158837 7.875108 3.047154 4.337304 16 C 5.270365 1.361466 3.602502 3.753753 3.521138 17 C 6.310492 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282993 10.028959 4.436294 5.692389 19 C 6.574145 2.343101 2.354211 4.888738 4.563710 20 C 7.453143 4.123792 2.364176 4.155947 4.696321 21 C 6.043633 3.893275 6.169999 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188226 5.935536 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662826 11.190489 5.228355 6.634784 25 C 7.157117 5.455755 6.714955 4.048446 2.101200 26 C 4.722808 8.749703 12.494586 6.593225 7.747516 27 C 5.000043 8.100058 11.141034 4.954602 6.728144 28 C 6.100674 10.028021 13.603114 7.516999 8.763988 29 C 6.319861 9.464607 12.365702 6.123487 7.873552 30 C 6.794617 10.356810 13.551641 7.321201 8.826818 31 C 8.221954 11.749297 14.814352 8.546855 10.061775 32 H 2.777720 2.336900 6.101516 3.316753 4.136231 33 H 3.335404 3.898495 7.469086 2.615065 2.077556 34 H 3.494952 2.318800 6.359769 3.368894 2.063781 35 H 4.400185 4.956062 6.960849 2.559919 5.236467 36 H 4.789080 3.898785 5.474519 3.134639 5.219755 37 H 3.803984 4.595244 7.095772 3.871167 5.975670 38 H 5.272422 4.631090 6.425662 0.978411 2.456765 39 H 6.527211 4.507307 4.507487 2.344145 3.878646 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409394 5.207377 2.604860 4.775328 5.486462 42 H 5.952763 3.522305 6.184248 4.903527 2.135459 43 H 2.455541 6.855151 11.166814 6.235952 6.770062 44 H 8.088939 6.459042 7.225402 4.645414 3.142838 45 H 4.451576 8.718363 12.727230 7.085482 7.982608 46 H 4.934782 7.491100 10.226277 4.038637 6.095131 47 H 6.796705 10.879871 14.592092 8.551516 9.658425 48 H 7.142982 9.944831 12.488475 6.279239 8.186008 6 7 8 9 10 6 N 0.000000 7 N 5.101883 0.000000 8 N 6.975905 2.262398 0.000000 9 N 7.636602 10.692231 12.670196 0.000000 10 C 3.250221 3.008283 4.536310 10.424670 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595252 2.448781 3.626198 10.462145 1.555470 13 C 4.699198 3.474893 4.472067 11.876747 1.542523 14 C 3.052667 5.432983 7.086316 10.152011 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.545000 4.371503 4.769025 12.974215 2.584728 17 C 5.536631 3.756599 4.790357 12.281392 2.561159 18 C 1.385153 6.022124 7.786966 6.883015 4.476416 19 C 6.880080 5.300934 5.333119 14.277381 3.879280 20 C 6.874156 4.791661 5.348509 13.640548 3.859031 21 C 6.071751 2.209496 1.328148 12.279035 3.633383 22 C 2.321416 6.534184 8.006596 7.792517 4.860429 23 C 7.429898 5.449927 5.580456 14.556493 4.346108 24 C 2.464547 6.722091 8.616141 5.408919 5.583842 25 C 6.411851 1.326968 1.359084 11.713801 4.165302 26 C 3.758836 7.883702 9.661165 4.843265 6.870194 27 C 2.843988 6.541701 8.618402 4.844026 5.651889 28 C 4.896415 8.738478 10.580460 3.518798 7.971448 29 C 4.232251 7.544401 9.633654 3.518949 6.944358 30 C 5.093013 8.592698 10.574078 2.595936 8.010795 31 C 6.490432 9.720824 11.705192 1.164516 9.329741 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968420 2.749477 4.169363 9.488194 2.168208 34 H 4.087226 3.319520 3.931689 11.155377 2.198928 35 H 2.835086 5.341512 7.232439 9.379332 2.853728 36 H 4.090546 5.570327 7.055241 11.122221 2.787722 37 H 3.281239 6.433163 8.042276 10.192698 3.519002 38 H 3.805833 1.943884 4.081957 9.750455 1.947737 39 H 5.319158 3.592441 5.007115 11.589978 2.726087 40 H 7.606748 6.137195 5.892875 15.111519 4.740107 41 H 7.619243 5.362333 5.928727 14.056470 4.728937 42 H 6.427207 3.239001 2.155334 12.892554 4.038885 43 H 3.364692 7.402521 8.758940 7.761293 5.882734 44 H 7.114074 2.106050 2.154574 11.863656 5.001801 45 H 4.121911 8.284705 9.902286 5.642984 7.158234 46 H 2.464680 5.824018 7.986040 5.660257 4.879819 47 H 5.861764 9.675669 11.437157 3.502294 8.946345 48 H 4.859370 7.690139 9.841835 3.502637 7.271587 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499324 0.000000 16 C 3.171410 3.120452 1.398578 3.830301 4.512658 17 C 3.595819 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488146 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852929 5.853292 20 C 4.771363 4.823556 2.447817 4.713562 6.207036 21 C 4.946234 2.546739 3.675930 6.176024 5.475387 22 C 3.934193 4.642784 6.244137 4.770302 2.452292 23 C 5.093998 5.107363 2.803640 5.200569 6.560048 24 C 4.962841 5.603383 7.088693 5.365091 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198079 6.732816 8.383651 6.650049 4.749590 27 C 5.245442 5.865464 7.108918 5.409889 4.138223 28 C 7.392308 7.861856 9.489776 7.729418 5.999481 29 C 6.610727 7.130318 8.379852 6.687431 5.526620 30 C 7.577021 8.042892 9.495502 7.752631 6.331795 31 C 8.953959 9.365218 10.796300 9.062238 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163651 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724993 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987908 40 H 5.161689 5.108049 3.433496 5.622495 6.488387 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137993 2.884323 3.975811 6.451918 5.663326 43 H 4.967850 5.528444 7.248787 5.805895 3.511715 44 H 6.536348 4.482859 5.100823 7.351649 7.021397 45 H 6.385712 6.901345 8.648646 6.959675 4.881139 46 H 4.594426 5.280588 6.270763 4.645595 3.732075 47 H 8.330915 8.756738 10.470219 8.705899 6.895193 48 H 7.071353 7.565094 8.629164 7.012025 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833179 4.349133 6.862218 4.599583 5.043261 22 C 6.704690 7.352600 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956464 7.852175 1.474276 9.311259 9.223084 25 C 4.978981 4.408324 7.282292 5.663762 5.153866 26 C 9.169268 9.210803 2.517325 10.538448 10.578885 27 C 8.163129 7.639654 2.491490 9.469040 9.013882 28 C 10.367613 10.208160 3.789811 11.729837 11.589796 29 C 9.485688 8.809743 3.773640 10.775169 10.174512 30 C 10.517385 10.035926 4.287102 11.845269 11.413819 31 C 11.864774 11.255451 5.718507 13.178620 12.624207 32 H 2.750897 3.876257 4.322156 3.984881 4.845094 33 H 4.150763 4.513165 3.659596 5.485802 5.770649 34 H 2.899228 4.129367 4.836612 4.174889 5.123203 35 H 4.565010 3.869971 4.131133 5.585958 5.018161 36 H 3.362844 3.040208 5.372689 4.148719 3.879368 37 H 4.544097 4.663770 4.312590 5.509217 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758635 4.831674 7.139721 4.450822 5.403221 43 H 7.626684 8.394307 2.219661 8.967365 9.645773 44 H 5.869245 4.967886 7.983630 6.454358 5.624058 45 H 9.290038 9.599439 2.749768 10.661446 10.941690 46 H 7.407763 6.687161 2.681326 8.668665 8.049190 47 H 11.295227 11.234977 4.663497 12.666210 12.615492 48 H 9.825497 8.892498 4.640288 11.060901 10.224653 21 22 23 24 25 21 C 0.000000 22 C 6.943747 0.000000 23 C 5.130311 8.900368 0.000000 24 C 7.839766 2.544290 9.852859 0.000000 25 C 2.099300 7.726473 5.714977 7.955405 0.000000 26 C 8.875161 3.033593 11.155462 1.407359 9.061660 27 C 8.005795 3.787587 9.819194 1.406742 7.766162 28 C 9.906600 4.420052 12.263449 2.432184 9.876990 29 C 9.132895 4.971545 11.056255 2.432801 8.698268 30 C 10.030220 5.233262 12.225953 2.812984 9.717309 31 C 11.251810 6.640946 13.499045 4.244404 10.786718 32 H 4.990051 4.226806 4.861769 5.705606 6.084205 33 H 3.204178 3.880203 6.150010 4.680588 3.884507 34 H 2.654903 4.680615 5.113580 6.093706 4.152868 35 H 6.456106 4.891785 5.747509 4.941339 6.583143 36 H 6.208143 5.794542 4.340702 6.430783 6.653404 37 H 7.054752 4.629007 5.956886 5.383525 7.647210 38 H 3.701922 5.725662 5.151949 5.657169 3.169139 39 H 4.719677 7.344113 3.376254 7.485188 4.333123 40 H 5.114510 8.551392 2.165327 10.020870 6.413971 41 H 5.820787 9.491718 2.147167 9.899293 5.615322 42 H 1.080709 7.015489 5.214593 8.233779 3.158159 43 H 7.691469 1.079838 9.873626 2.951798 8.542227 44 H 3.144191 8.541925 6.317293 8.514288 1.081201 45 H 9.025777 2.735236 11.396477 2.167969 9.439323 46 H 7.415024 4.055584 8.920473 2.150531 7.071700 47 H 10.751719 5.077397 13.250585 3.414141 10.781578 48 H 9.458857 5.912898 11.210303 3.415039 8.798362 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753132 5.001402 6.857091 6.237623 7.073171 34 H 7.117983 6.557256 8.337206 7.862530 8.673864 35 H 6.287020 4.730637 7.231978 5.922374 7.082209 36 H 7.731980 6.402554 8.796789 7.649069 8.767490 37 H 6.554515 5.575724 7.657500 6.834736 7.786495 38 H 6.978246 5.316538 7.832691 6.389674 7.582396 39 H 8.873333 7.093621 9.763104 8.171233 9.456945 40 H 11.189109 10.287426 12.429442 11.621101 12.635044 41 H 11.280719 9.560071 12.219476 10.643713 11.936066 42 H 9.201866 8.560028 10.313866 9.743669 10.567776 43 H 2.922724 4.331397 4.262082 5.333498 5.311484 44 H 9.617326 8.175455 10.319306 8.984318 10.033935 45 H 1.084337 3.409017 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391516 3.253421 0.000000 34 H 10.035059 2.624603 1.777895 0.000000 35 H 8.327127 3.063754 4.293682 4.776394 0.000000 36 H 10.051182 2.499672 4.737257 4.548961 1.775327 37 H 9.100355 2.477619 4.869489 4.902228 1.773601 38 H 8.749122 4.050800 2.623461 3.475720 3.515341 39 H 10.607607 4.338711 4.556628 4.591119 3.577913 40 H 13.995234 4.506994 6.160087 4.655283 6.451551 41 H 13.084070 5.825244 6.625250 6.122083 5.582200 42 H 11.835789 4.954636 3.585173 2.555092 6.888364 43 H 6.648647 5.159466 4.729085 5.471392 5.943890 44 H 11.004861 7.017025 4.781385 5.205468 7.182835 45 H 4.589039 6.864615 5.936704 7.126557 6.755746 46 H 4.603403 5.596521 4.538628 6.066343 3.864332 47 H 2.682276 8.978473 7.732605 9.167351 8.254010 48 H 2.681948 8.070712 6.738344 8.390539 6.131537 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206399 4.744478 2.431735 0.000000 40 H 4.945105 6.147861 6.083875 4.957020 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468386 7.230285 4.530650 5.379823 4.749973 43 H 6.824721 5.582053 6.726628 8.407053 9.393808 44 H 7.344636 8.397324 3.695712 4.728298 7.239857 45 H 8.044842 6.774757 7.494866 9.373486 11.223214 46 H 5.568630 4.952971 4.426633 6.084785 9.539675 47 H 9.784091 8.576096 8.855108 10.816769 13.327641 48 H 7.891401 7.240249 6.482630 8.148014 11.964937 41 42 43 44 45 41 H 0.000000 42 H 6.270197 0.000000 43 H 10.538548 7.691851 0.000000 44 H 5.900398 4.174195 9.359138 0.000000 45 H 11.714867 9.230505 2.256945 10.077029 0.000000 46 H 8.548122 8.031587 4.806127 7.457784 4.302994 47 H 13.267246 11.111877 4.707953 11.229712 2.452758 48 H 10.590171 10.157958 6.355354 8.966823 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690230 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1364251736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2156 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2063. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 2549 2092. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.68D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000715 -0.000003397 -0.000002453 2 9 0.000000449 -0.000002914 -0.000000833 3 9 -0.000000092 0.000000853 -0.000000223 4 8 -0.000000273 0.000001611 0.000000634 5 7 -0.000000252 -0.000001269 0.000003275 6 7 0.000000151 -0.000000125 -0.000001528 7 7 -0.000000513 0.000000226 0.000004219 8 7 -0.000000525 -0.000001489 0.000005947 9 7 -0.000000474 0.000003521 0.000000043 10 6 -0.000000006 -0.000000056 0.000000138 11 6 0.000000246 -0.000000481 -0.000001856 12 6 0.000000033 -0.000001590 0.000001484 13 6 -0.000000043 0.000000170 -0.000000020 14 6 0.000000218 0.000001119 -0.000003202 15 6 0.000000317 -0.000001122 -0.000001851 16 6 0.000000221 -0.000001251 -0.000000435 17 6 -0.000000256 0.000001856 0.000000400 18 6 0.000000317 -0.000001068 -0.000001633 19 6 0.000000188 -0.000001064 -0.000000529 20 6 -0.000000299 0.000002115 0.000000299 21 6 -0.000000098 -0.000002437 0.000004328 22 6 0.000000587 -0.000002871 -0.000002105 23 6 -0.000000045 0.000000648 -0.000000151 24 6 0.000000174 -0.000000099 -0.000001308 25 6 -0.000000563 0.000000017 0.000005673 26 6 0.000000301 -0.000000970 -0.000001507 27 6 -0.000000133 0.000001740 -0.000000776 28 6 0.000000127 -0.000000063 -0.000001119 29 6 -0.000000304 0.000002681 -0.000000436 30 6 -0.000000194 0.000001785 -0.000000609 31 6 -0.000000217 0.000002777 -0.000000308 32 1 0.000000468 -0.000001646 -0.000002357 33 1 0.000000009 -0.000001674 0.000001583 34 1 0.000000258 -0.000002925 0.000001004 35 1 0.000000021 0.000002280 -0.000002755 36 1 0.000000173 0.000001551 -0.000003255 37 1 0.000000411 0.000000742 -0.000004565 38 1 -0.000000400 0.000001641 0.000001962 39 1 -0.000000453 0.000002990 0.000000711 40 1 0.000000367 -0.000002211 -0.000000883 41 1 -0.000000492 0.000003426 0.000000587 42 1 0.000000014 -0.000003664 0.000003893 43 1 0.000000730 -0.000003882 -0.000002355 44 1 -0.000000891 0.000001113 0.000006759 45 1 0.000000522 -0.000002379 -0.000001954 46 1 -0.000000234 0.000002416 -0.000000604 47 1 0.000000244 -0.000000731 -0.000001339 48 1 -0.000000502 0.000004097 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006759 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000019 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 100 Trust test= 0.00D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00037 0.00239 0.00288 0.00301 0.00535 Eigenvalues --- 0.00700 0.00965 0.01428 0.01448 0.01480 Eigenvalues --- 0.01745 0.01770 0.01967 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02125 0.02132 Eigenvalues --- 0.02146 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02272 0.02408 Eigenvalues --- 0.02446 0.02692 0.02923 0.03784 0.04658 Eigenvalues --- 0.04815 0.04931 0.05337 0.05504 0.05610 Eigenvalues --- 0.05624 0.05858 0.05988 0.06612 0.07281 Eigenvalues --- 0.07934 0.08297 0.08418 0.09418 0.12553 Eigenvalues --- 0.14192 0.14874 0.15700 0.15987 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16017 0.16051 Eigenvalues --- 0.16061 0.16101 0.16160 0.16381 0.17336 Eigenvalues --- 0.17772 0.18828 0.19506 0.20297 0.21983 Eigenvalues --- 0.22454 0.22754 0.23025 0.24002 0.24033 Eigenvalues --- 0.24263 0.24430 0.24926 0.24991 0.25056 Eigenvalues --- 0.25122 0.25628 0.25809 0.26191 0.26505 Eigenvalues --- 0.27824 0.28690 0.28773 0.29031 0.30808 Eigenvalues --- 0.31407 0.31817 0.33174 0.34398 0.34447 Eigenvalues --- 0.34557 0.34683 0.34749 0.34877 0.35195 Eigenvalues --- 0.35341 0.35437 0.35474 0.35539 0.35627 Eigenvalues --- 0.35677 0.35713 0.35738 0.35986 0.36190 Eigenvalues --- 0.36255 0.40831 0.41267 0.41453 0.41851 Eigenvalues --- 0.42384 0.42710 0.44166 0.44404 0.45415 Eigenvalues --- 0.45739 0.46258 0.46394 0.46892 0.47139 Eigenvalues --- 0.47209 0.48467 0.49073 0.49762 0.50978 Eigenvalues --- 0.51314 0.53201 0.53709 0.55462 0.59744 Eigenvalues --- 0.62138 0.63747 1.25703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.84144849D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.73212962D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 0.00000 0.00000 0.00000 0.00000 1.89739 A25 1.94228 0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 -0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 0.00000 0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 -0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10636 -0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 0.00000 0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 -0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A41 2.16133 -0.00000 0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 0.00000 0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 -0.00000 0.00000 0.00000 0.00000 2.09011 A45 1.99850 -0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 -0.00000 0.00000 0.00000 0.00000 2.04635 A49 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A55 2.14359 0.00000 0.00000 0.00000 0.00000 2.14359 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A59 2.25221 0.00000 0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 0.00000 0.00000 -0.00000 -0.00000 2.12470 A64 2.08917 -0.00000 0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 -0.00000 0.00000 0.00000 0.00000 2.06932 A66 2.00289 -0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.11127 0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 -0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A74 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A75 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A76 2.09768 0.00000 0.00000 0.00000 0.00000 2.09768 A77 2.09285 -0.00000 0.00000 -0.00000 -0.00000 2.09285 A78 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A79 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.08924 0.00000 0.00000 0.00000 0.00000 2.08924 A82 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A83 2.09757 -0.00000 0.00000 -0.00000 -0.00000 2.09757 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D2 3.11220 -0.00000 0.00000 -0.00000 -0.00000 3.11219 D3 -0.00332 0.00000 0.00000 -0.00000 -0.00000 -0.00333 D4 3.13704 -0.00000 0.00000 -0.00001 -0.00001 3.13702 D5 -2.79976 -0.00000 0.00000 0.00000 0.00000 -2.79976 D6 -0.72222 0.00000 0.00000 0.00000 0.00000 -0.72222 D7 1.40197 0.00000 0.00000 0.00000 0.00000 1.40197 D8 3.12296 -0.00000 0.00000 -0.00000 -0.00000 3.12296 D9 -0.00229 -0.00000 0.00000 -0.00000 -0.00000 -0.00230 D10 -0.98722 0.00000 0.00000 -0.00000 -0.00000 -0.98722 D11 1.10410 0.00000 0.00000 -0.00000 -0.00000 1.10410 D12 -3.12368 0.00000 0.00000 -0.00000 -0.00000 -3.12368 D13 2.13413 0.00000 0.00000 -0.00000 -0.00000 2.13413 D14 -2.05773 0.00000 0.00000 -0.00000 -0.00000 -2.05773 D15 -0.00233 0.00000 0.00000 -0.00000 -0.00000 -0.00233 D16 -0.00248 -0.00000 0.00000 0.00000 0.00000 -0.00248 D17 -3.13806 -0.00000 0.00000 0.00000 0.00000 -3.13806 D18 -3.12558 -0.00000 0.00000 0.00000 0.00000 -3.12558 D19 0.02202 -0.00000 0.00000 -0.00000 -0.00000 0.02202 D20 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D22 0.00564 0.00000 0.00000 -0.00000 -0.00000 0.00564 D23 -3.13497 0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D25 -3.13949 0.00000 0.00000 0.00000 0.00000 -3.13949 D26 0.00596 0.00000 0.00000 -0.00000 -0.00000 0.00596 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D29 3.13813 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0.00000 0.00000 0.00001 0.00001 0.96953 D67 -0.07615 0.00000 0.00000 0.00002 0.00002 -0.07613 D68 3.02448 0.00000 0.00000 0.00001 0.00001 3.02449 D69 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D70 3.14095 -0.00000 0.00000 0.00000 0.00000 3.14095 D71 3.13585 0.00000 0.00000 -0.00000 -0.00000 3.13585 D72 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D73 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D74 0.00772 0.00000 0.00000 -0.00000 -0.00000 0.00772 D75 0.00429 0.00000 0.00000 0.00000 0.00000 0.00429 D76 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D77 -3.13875 -0.00000 0.00000 0.00000 0.00000 -3.13875 D78 0.00298 -0.00000 0.00000 0.00000 0.00000 0.00298 D79 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D80 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D81 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D82 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D83 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D84 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D85 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D86 -3.14064 0.00000 0.00000 0.00001 0.00001 -3.14062 D87 3.14011 -0.00000 0.00000 -0.00001 -0.00001 3.14011 D88 -0.00011 -0.00000 0.00000 0.00001 0.00001 -0.00011 D89 -3.09580 0.00000 0.00000 0.00011 0.00011 -3.09569 D90 0.04630 0.00000 0.00000 0.00011 0.00011 0.04640 D91 0.04690 0.00000 0.00000 0.00012 0.00012 0.04702 D92 -3.09418 0.00000 0.00000 0.00012 0.00012 -3.09407 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 0.00000 0.00001 0.00001 -3.13941 D102 0.00553 0.00000 0.00000 0.00001 0.00001 0.00554 D103 0.00168 -0.00000 0.00000 0.00001 0.00001 0.00169 D104 -3.13656 0.00000 0.00000 0.00001 0.00001 -3.13655 D105 3.13987 -0.00000 0.00000 -0.00001 -0.00001 3.13986 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D107 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13730 0.00000 0.00000 -0.00001 -0.00001 3.13729 D112 -0.00266 -0.00000 0.00000 -0.00001 -0.00001 -0.00267 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14074 D115 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000489 0.000006 NO RMS Displacement 0.000073 0.000004 NO Predicted change in Energy=-1.161071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571640 2 9 0 -3.577952 -1.141516 1.742145 3 9 0 -7.049225 -1.128232 -1.422019 4 8 0 -0.882560 0.275570 -1.279003 5 7 0 -2.123218 2.064604 0.713475 6 7 0 1.551766 -1.020311 0.239912 7 7 0 -1.800092 2.771363 -0.406101 8 7 0 -3.448388 3.818616 0.736189 9 7 0 8.669023 0.995266 -1.657397 10 6 0 -1.573940 -0.217082 -0.145680 11 6 0 -0.893071 -1.575056 0.259519 12 6 0 -1.444150 0.809585 1.015609 13 6 0 -3.058589 -0.466749 -0.481631 14 6 0 -0.817747 -2.545997 -0.933330 15 6 0 0.480078 -1.401028 0.869811 16 6 0 -3.987632 -0.912011 0.464225 17 6 0 -3.547644 -0.258125 -1.777350 18 6 0 2.666311 -0.991907 1.061881 19 6 0 -5.327000 -1.141922 0.182993 20 6 0 -4.884463 -0.474681 -2.111947 21 6 0 -3.106098 2.705564 1.374881 22 6 0 2.426611 -1.372703 2.361100 23 6 0 -5.751808 -0.913179 -1.120117 24 6 0 3.961476 -0.571614 0.496735 25 6 0 -2.626064 3.808177 -0.345838 26 6 0 5.140307 -0.573815 1.265507 27 6 0 4.034151 -0.154631 -0.844819 28 6 0 6.350467 -0.172513 0.718004 29 6 0 5.239552 0.248645 -1.403847 30 6 0 6.409258 0.243017 -0.624698 31 6 0 7.655313 0.657686 -1.194226 32 1 0 -1.532362 -2.017109 1.027993 33 1 0 -0.385844 1.023955 1.176962 34 1 0 -1.875797 0.421039 1.936859 35 1 0 -0.169073 -2.144335 -1.712781 36 1 0 -1.810880 -2.717476 -1.355340 37 1 0 -0.414383 -3.507631 -0.605122 38 1 0 -1.073535 1.232812 -1.346132 39 1 0 -2.850974 0.076206 -2.536227 40 1 0 -6.007232 -1.485293 0.952583 41 1 0 -5.250237 -0.309663 -3.118746 42 1 0 -3.528012 2.336175 2.298716 43 1 0 3.116162 -1.435528 3.189727 44 1 0 -2.627390 4.577359 -1.105675 45 1 0 5.118973 -0.894015 2.301270 46 1 0 3.130162 -0.150543 -1.441408 47 1 0 7.251187 -0.179748 1.321721 48 1 0 5.281531 0.568555 -2.439241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466812 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664953 4.289592 6.326047 0.000000 5 N 5.154168 3.667918 6.246606 2.951244 0.000000 6 N 2.575284 5.346532 8.760749 3.148390 4.821460 7 N 6.012503 4.804827 6.617577 2.798715 1.362852 8 N 7.242326 5.062771 6.488081 4.816393 2.198443 9 N 9.384057 12.888410 15.862786 9.586130 11.101216 10 C 3.910525 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097535 6.397301 2.406653 3.868652 12 C 3.741726 2.981235 6.412023 2.421942 1.458592 13 C 5.065705 2.381224 4.152959 2.433504 2.951431 14 C 3.921360 4.092610 6.409384 2.843402 5.066938 15 C 1.766359 4.158836 7.875107 3.047157 4.337303 16 C 5.270369 1.361466 3.602502 3.753753 3.521136 17 C 6.310496 3.628793 3.625523 2.763304 3.691649 18 C 2.552493 6.282989 10.028958 4.436296 5.692384 19 C 6.574147 2.343101 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696323 21 C 6.043653 3.893271 6.170000 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188234 5.935545 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997842 7.662819 11.190486 5.228351 6.634766 25 C 7.157137 5.455752 6.714957 4.048445 2.101200 26 C 4.722808 8.749715 12.494594 6.593248 7.747567 27 C 5.000041 8.100026 11.141018 4.954557 6.728037 28 C 6.100674 10.028027 13.603119 7.517014 8.764020 29 C 6.319859 9.464575 12.365685 6.123445 7.873446 30 C 6.794616 10.356797 13.551636 7.321188 8.826780 31 C 8.221953 11.749282 14.814345 8.546840 10.061730 32 H 2.777720 2.336903 6.101512 3.316753 4.136232 33 H 3.335426 3.898493 7.469087 2.615066 2.077556 34 H 3.494968 2.318798 6.359769 3.368894 2.063781 35 H 4.400177 4.956068 6.960855 2.559916 5.236465 36 H 4.789074 3.898795 5.474523 3.134635 5.219755 37 H 3.803969 4.595251 7.095773 3.871165 5.975669 38 H 5.272435 4.631090 6.425665 0.978411 2.456765 39 H 6.527216 4.507306 4.507488 2.344144 3.878649 40 H 6.968909 2.577400 2.617629 5.860279 5.267305 41 H 8.409397 5.207377 2.604860 4.775328 5.486466 42 H 5.952782 3.522301 6.184248 4.903527 2.135459 43 H 2.455542 6.855151 11.166814 6.235960 6.770071 44 H 8.088959 6.459039 7.225405 4.645413 3.142838 45 H 4.451577 8.718393 12.727246 7.085526 7.982722 46 H 4.934779 7.491050 10.226250 4.038550 6.094949 47 H 6.796706 10.879889 14.592105 8.551545 9.658496 48 H 7.142980 9.944786 12.488450 6.279173 8.185847 6 7 8 9 10 6 N 0.000000 7 N 5.101870 0.000000 8 N 6.975891 2.262398 0.000000 9 N 7.636601 10.692177 12.670131 0.000000 10 C 3.250215 3.008283 4.536310 10.424652 0.000000 11 C 2.507061 4.489665 5.987367 10.085373 1.572216 12 C 3.595239 2.448780 3.626198 10.462108 1.555470 13 C 4.699194 3.474894 4.472067 11.876733 1.542523 14 C 3.052672 5.432981 7.086315 10.152025 2.572171 15 C 1.300090 4.923004 6.534171 8.898754 2.579136 16 C 5.544996 4.371503 4.769023 12.974201 2.584728 17 C 5.536629 3.756602 4.790360 12.281381 2.561159 18 C 1.385153 6.022120 7.786961 6.883014 4.476415 19 C 6.880076 5.300935 5.333118 14.277369 3.879280 20 C 6.874154 4.791665 5.348513 13.640540 3.859031 21 C 6.071737 2.209496 1.328148 12.278978 3.633383 22 C 2.321416 6.534195 8.006607 7.792516 4.860434 23 C 7.429896 5.449929 5.580457 14.556483 4.346108 24 C 2.464546 6.722074 8.616121 5.408919 5.583836 25 C 6.411838 1.326968 1.359084 11.713738 4.165301 26 C 3.758834 7.883757 9.661228 4.843265 6.870213 27 C 2.843989 6.541583 8.618275 4.844026 5.651847 28 C 4.896413 8.738514 10.580501 3.518798 7.971459 29 C 4.232252 7.544283 9.633523 3.518949 6.944319 30 C 5.093012 8.592657 10.574030 2.595936 8.010781 31 C 6.490432 9.720774 11.705134 1.164516 9.329725 32 H 3.335644 5.005774 6.149146 10.970596 2.149264 33 H 2.968404 2.749476 4.169363 9.488152 2.168208 34 H 4.087212 3.319520 3.931690 11.155341 2.198928 35 H 2.835089 5.341509 7.232437 9.379345 2.853727 36 H 4.090549 5.570326 7.055241 11.122233 2.787721 37 H 3.281248 6.433161 8.042276 10.192724 3.519002 38 H 3.805825 1.943884 4.081957 9.750423 1.947738 39 H 5.319156 3.592445 5.007119 11.589968 2.726087 40 H 7.606745 6.137195 5.892873 15.111507 4.740107 41 H 7.619242 5.362338 5.928732 14.056464 4.728938 42 H 6.427194 3.239001 2.155334 12.892499 4.038885 43 H 3.364692 7.402531 8.758950 7.761291 5.882739 44 H 7.114061 2.106050 2.154574 11.863588 5.001801 45 H 4.121906 8.284824 9.902426 5.642985 7.158274 46 H 2.464684 5.823814 7.985830 5.660257 4.879745 47 H 5.861762 9.675747 11.437249 3.502294 8.946369 48 H 4.859373 7.689956 9.841633 3.502637 7.271529 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934403 3.901465 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830306 4.512656 17 C 3.595817 3.655861 1.400567 3.660473 4.953406 18 C 3.695003 4.488140 5.952537 4.305196 2.232462 19 C 4.455692 4.424721 2.458307 4.852934 5.853290 20 C 4.771361 4.823557 2.447817 4.713562 6.207036 21 C 4.946234 2.546739 3.675931 6.176024 5.475386 22 C 3.934193 4.642792 6.244140 4.770297 2.452292 23 C 5.093997 5.107364 2.803640 5.200572 6.560047 24 C 4.962841 5.603368 7.088688 5.365095 3.598228 25 C 5.687611 3.498859 4.298897 6.632547 6.185607 26 C 6.198076 6.732854 8.383666 6.650022 4.749589 27 C 5.245444 5.865380 7.108887 5.409933 4.138223 28 C 7.392305 7.861879 9.489785 7.729399 5.999480 29 C 6.610729 7.130238 8.379822 6.687472 5.526621 30 C 7.577020 8.042862 9.495492 7.752641 6.331794 31 C 8.953958 9.365184 10.796288 9.062250 7.744840 32 H 1.093004 2.828098 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593204 34 H 2.786326 1.089031 2.834829 4.261543 3.163647 35 H 2.176745 4.218481 3.560804 1.090713 2.764721 36 H 2.180657 4.265684 2.717704 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427818 2.752510 3.809886 3.776404 39 H 3.791602 3.890057 2.135245 3.685002 4.987908 40 H 5.161690 5.108048 3.433496 5.622501 6.488385 41 H 5.656748 5.729914 3.432546 5.424409 7.066553 42 H 5.137993 2.884323 3.975811 6.451919 5.663324 43 H 4.967850 5.528451 7.248790 5.805891 3.511715 44 H 6.536347 4.482859 5.100823 7.351647 7.021397 45 H 6.385705 6.901431 8.648677 6.959620 4.881135 46 H 4.594430 5.280446 6.270709 4.645678 3.732076 47 H 8.330912 8.756789 10.470240 8.705864 6.895191 48 H 7.071356 7.564977 8.629119 7.012089 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681207 6.871165 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833177 4.349135 6.862212 4.599582 5.043264 22 C 6.704691 7.352603 1.374930 8.057040 8.617795 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956459 7.852173 1.474276 9.311255 9.223082 25 C 4.978980 4.408327 7.282288 5.663762 5.153870 26 C 9.169280 9.210816 2.517324 10.538458 10.578896 27 C 8.163101 7.639629 2.491490 9.469017 9.013862 28 C 10.367620 10.208169 3.789811 11.729843 11.589805 29 C 9.485660 8.809718 3.773640 10.775145 10.174492 30 C 10.517374 10.035918 4.287102 11.845260 11.413813 31 C 11.864761 11.255442 5.718506 13.178610 12.624200 32 H 2.750896 3.876253 4.322156 3.984879 4.845089 33 H 4.150763 4.513166 3.659589 5.485802 5.770650 34 H 2.899228 4.129368 4.836604 4.174889 5.123204 35 H 4.565016 3.869974 4.131131 5.585964 5.018165 36 H 3.362851 3.040205 5.372689 4.148727 3.879368 37 H 4.544101 4.663768 4.312591 5.509220 5.608112 38 H 4.045939 2.920626 4.973364 5.105835 4.245607 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688252 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758633 4.831676 7.139715 4.450820 5.403223 43 H 7.626685 8.394310 2.219661 8.967366 9.645775 44 H 5.869244 4.967889 7.983626 6.454358 5.624062 45 H 9.290065 9.599466 2.749767 10.661468 10.941711 46 H 7.407716 6.687116 2.681326 8.668627 8.049155 47 H 11.295245 11.234996 4.663497 12.666225 12.615508 48 H 9.825455 8.892459 4.640288 11.060867 10.224622 21 22 23 24 25 21 C 0.000000 22 C 6.943756 0.000000 23 C 5.130312 8.900369 0.000000 24 C 7.839747 2.544290 9.852856 0.000000 25 C 2.099300 7.726484 5.714979 7.955387 0.000000 26 C 8.875217 3.033594 11.155472 1.407359 9.061722 27 C 8.005681 3.787585 9.819174 1.406742 7.766034 28 C 9.906635 4.420053 12.263455 2.432184 9.877032 29 C 9.132779 4.971543 11.056235 2.432800 8.698136 30 C 10.030177 5.233261 12.225946 2.812983 9.717262 31 C 11.251758 6.640945 13.499037 4.244403 10.786661 32 H 4.990052 4.226807 4.861766 5.705606 6.084205 33 H 3.204178 3.880214 6.150011 4.680571 3.884507 34 H 2.654904 4.680620 5.113580 6.093690 4.152868 35 H 6.456105 4.891779 5.747515 4.941341 6.583140 36 H 6.208145 5.794538 4.340706 6.430786 6.653403 37 H 7.054752 4.628999 5.956887 5.383533 7.647209 38 H 3.701922 5.725670 5.151951 5.657159 3.169139 39 H 4.719680 7.344117 3.376254 7.485186 4.333127 40 H 5.114508 8.551392 2.165327 10.020865 6.413970 41 H 5.820791 9.491721 2.147166 9.899292 5.615328 42 H 1.080709 7.015497 5.214594 8.233760 3.158159 43 H 7.691478 1.079839 9.873627 2.951797 8.542238 44 H 3.144191 8.541937 6.317295 8.514270 1.081201 45 H 9.025904 2.735240 11.396496 2.167968 9.439459 46 H 7.414834 4.055580 8.920439 2.150531 7.071483 47 H 10.751799 5.077400 13.250599 3.414141 10.781669 48 H 9.458681 5.912895 11.210272 3.415039 8.798156 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794290 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831107 6.161356 8.101704 7.543627 8.420741 33 H 5.753178 5.001301 6.857118 6.237529 7.073136 34 H 7.118016 6.557179 8.337225 7.862457 8.673834 35 H 6.286991 4.730684 7.231957 5.922417 7.082218 36 H 7.731955 6.402593 8.796771 7.649106 8.767499 37 H 6.554473 5.575797 7.657471 6.834804 7.786515 38 H 6.978280 5.316462 7.832713 6.389600 7.582371 39 H 8.873347 7.093595 9.763114 8.171208 9.456938 40 H 11.189117 10.287404 12.429447 11.621078 12.635035 41 H 11.280730 9.560055 12.219484 10.643696 11.936062 42 H 9.201919 8.559920 10.313899 9.743559 10.567734 43 H 2.922727 4.331393 4.262083 5.333493 5.311481 44 H 9.617391 8.175322 10.319351 8.984178 10.033886 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402114 47 H 2.148083 3.878640 1.084354 3.414516 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391477 3.253424 0.000000 34 H 10.035025 2.624605 1.777895 0.000000 35 H 8.327138 3.063753 4.293678 4.776392 0.000000 36 H 10.051193 2.499673 4.737256 4.548963 1.775327 37 H 9.100379 2.477619 4.869488 4.902228 1.773601 38 H 8.749093 4.050800 2.623460 3.475720 3.515338 39 H 10.607598 4.338707 4.556629 4.591120 3.577913 40 H 13.995223 4.506993 6.160087 4.655283 6.451558 41 H 13.084065 5.825240 6.625252 6.122084 5.582203 42 H 11.835739 4.954638 3.585174 2.555094 6.888363 43 H 6.648645 5.159467 4.729094 5.471396 5.943885 44 H 11.004801 7.017025 4.781384 5.205468 7.182832 45 H 4.589040 6.864607 5.936808 7.126637 6.755689 46 H 4.603403 5.596529 4.538459 6.066219 3.864428 47 H 2.682276 8.978468 7.732664 9.167397 8.253973 48 H 2.681948 8.070719 6.738209 8.390432 6.131607 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843075 0.000000 39 H 3.206392 4.744474 2.431739 0.000000 40 H 4.945114 6.147866 6.083877 4.957019 0.000000 41 H 4.553718 6.319082 4.792310 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379825 4.749970 43 H 6.824718 5.582046 6.726635 8.407057 9.393807 44 H 7.344634 8.397322 3.695711 4.728303 7.239855 45 H 8.044792 6.774668 7.494937 9.373514 11.223235 46 H 5.568703 4.953101 4.426490 6.084738 9.539640 47 H 9.784058 8.576042 8.855154 10.816789 13.327655 48 H 7.891460 7.240354 6.482514 8.147973 11.964904 41 42 43 44 45 41 H 0.000000 42 H 6.270200 0.000000 43 H 10.538551 7.691859 0.000000 44 H 5.900404 4.174195 9.359150 0.000000 45 H 11.714886 9.230627 2.256955 10.077169 0.000000 46 H 8.548092 8.031412 4.806121 7.457558 4.302994 47 H 13.267262 11.111954 4.707957 11.229808 2.452759 48 H 10.590144 10.157794 6.355348 8.966602 4.963666 46 47 48 46 H 0.000000 47 H 4.961712 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1371201811 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000003 0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2142 1091. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3186. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.74D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000711 -0.000003336 -0.000002398 2 9 0.000000483 -0.000002943 -0.000000746 3 9 -0.000000038 0.000000868 -0.000000215 4 8 -0.000000257 0.000001595 0.000000730 5 7 -0.000000175 -0.000001195 0.000003219 6 7 0.000000197 -0.000000082 -0.000001552 7 7 -0.000000638 0.000000236 0.000004277 8 7 -0.000000554 -0.000001542 0.000005983 9 7 -0.000000475 0.000003504 0.000000038 10 6 -0.000000077 -0.000000016 0.000000035 11 6 0.000000326 -0.000000581 -0.000001908 12 6 0.000000048 -0.000001635 0.000001497 13 6 0.000000072 0.000000184 0.000000049 14 6 0.000000197 0.000001184 -0.000003143 15 6 0.000000295 -0.000001202 -0.000001837 16 6 0.000000187 -0.000001218 -0.000000560 17 6 -0.000000263 0.000001864 0.000000385 18 6 0.000000352 -0.000001014 -0.000001650 19 6 0.000000147 -0.000001072 -0.000000567 20 6 -0.000000282 0.000002122 0.000000300 21 6 -0.000000183 -0.000002399 0.000004338 22 6 0.000000577 -0.000002913 -0.000002187 23 6 -0.000000106 0.000000610 -0.000000100 24 6 0.000000121 -0.000000097 -0.000001310 25 6 -0.000000441 0.000000045 0.000005594 26 6 0.000000242 -0.000000951 -0.000001515 27 6 -0.000000126 0.000001693 -0.000000700 28 6 0.000000152 -0.000000014 -0.000001168 29 6 -0.000000303 0.000002659 -0.000000469 30 6 -0.000000194 0.000001763 -0.000000575 31 6 -0.000000195 0.000002805 -0.000000304 32 1 0.000000458 -0.000001644 -0.000002344 33 1 0.000000045 -0.000001692 0.000001579 34 1 0.000000254 -0.000002914 0.000001010 35 1 0.000000015 0.000002261 -0.000002757 36 1 0.000000163 0.000001546 -0.000003269 37 1 0.000000421 0.000000725 -0.000004573 38 1 -0.000000473 0.000001634 0.000001975 39 1 -0.000000467 0.000003012 0.000000684 40 1 0.000000376 -0.000002210 -0.000000886 41 1 -0.000000474 0.000003433 0.000000589 42 1 0.000000033 -0.000003679 0.000003883 43 1 0.000000681 -0.000003917 -0.000002327 44 1 -0.000000900 0.000001114 0.000006788 45 1 0.000000561 -0.000002344 -0.000001955 46 1 -0.000000240 0.000002394 -0.000000608 47 1 0.000000239 -0.000000718 -0.000001335 48 1 -0.000000493 0.000004074 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006788 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000137 RMS 0.000000035 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 101 DE= 2.55D-11 DEPred=-1.16D-11 R=-2.19D+00 Trust test=-2.19D+00 RLast= 2.33D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00031 0.00238 0.00282 0.00327 0.00539 Eigenvalues --- 0.00701 0.00966 0.01418 0.01445 0.01474 Eigenvalues --- 0.01750 0.01775 0.01967 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02125 0.02132 Eigenvalues --- 0.02147 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02272 0.02406 Eigenvalues --- 0.02445 0.02701 0.02932 0.03791 0.04763 Eigenvalues --- 0.04818 0.04963 0.05348 0.05505 0.05624 Eigenvalues --- 0.05656 0.05860 0.05981 0.06621 0.07290 Eigenvalues --- 0.07959 0.08301 0.08420 0.09413 0.12583 Eigenvalues --- 0.14245 0.14732 0.15733 0.15988 0.16002 Eigenvalues --- 0.16003 0.16004 0.16006 0.16017 0.16051 Eigenvalues --- 0.16061 0.16111 0.16156 0.16419 0.17326 Eigenvalues --- 0.17757 0.18814 0.19464 0.20292 0.21982 Eigenvalues --- 0.22450 0.22748 0.23081 0.24015 0.24063 Eigenvalues --- 0.24263 0.24434 0.24926 0.24992 0.25058 Eigenvalues --- 0.25152 0.25636 0.25823 0.26179 0.26506 Eigenvalues --- 0.27951 0.28702 0.28935 0.29037 0.30777 Eigenvalues --- 0.31459 0.31759 0.33010 0.34421 0.34462 Eigenvalues --- 0.34553 0.34661 0.34754 0.34890 0.35191 Eigenvalues --- 0.35381 0.35438 0.35479 0.35540 0.35628 Eigenvalues --- 0.35678 0.35719 0.35747 0.35986 0.36156 Eigenvalues --- 0.36247 0.40881 0.41313 0.41456 0.41865 Eigenvalues --- 0.42384 0.42728 0.44172 0.44527 0.45464 Eigenvalues --- 0.45764 0.46294 0.46408 0.46887 0.47143 Eigenvalues --- 0.47227 0.48491 0.49082 0.49756 0.51042 Eigenvalues --- 0.51323 0.53225 0.53747 0.55504 0.59851 Eigenvalues --- 0.62217 0.63821 1.25799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-2.31131649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.29487 0.70513 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004997 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 -0.00000 0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 0.00000 -0.00000 2.65839 R48 2.04913 0.00000 -0.00000 0.00000 -0.00000 2.04913 R49 2.65593 0.00000 -0.00000 0.00000 -0.00000 2.65593 R50 2.04941 0.00000 -0.00000 0.00000 -0.00000 2.04941 R51 2.70499 0.00000 -0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 -0.00000 0.00000 0.00000 1.55801 A2 1.87548 -0.00000 -0.00000 0.00000 -0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 0.00000 -0.00000 0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 -0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 -0.00000 0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 0.00000 -0.00000 0.00000 1.91043 A14 1.92809 0.00000 -0.00000 0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 -0.00000 0.00000 1.94566 A16 1.97983 -0.00000 -0.00000 0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 -0.00000 0.00000 -0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A19 1.89466 -0.00000 -0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 0.00000 -0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 -0.00000 -0.00000 0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14551 0.00000 -0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 -0.00000 0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 -0.00000 0.00000 -0.00000 2.02766 A30 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 0.00000 0.00000 -0.00000 0.00000 1.91783 A33 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 -0.00000 0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 -0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 -0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 -0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 -0.00000 -0.00000 -0.00000 -0.00000 2.08125 A40 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 A41 2.16133 0.00000 0.00000 -0.00000 0.00000 2.16133 A42 2.13342 -0.00000 -0.00000 0.00000 -0.00000 2.13342 A43 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 -0.00000 -0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 0.00000 2.07744 A47 2.20724 0.00000 0.00000 0.00000 0.00000 2.20724 A48 2.04635 -0.00000 -0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 0.00000 -0.00000 0.00000 0.00000 2.11148 A50 2.12536 0.00000 0.00000 -0.00000 0.00000 2.12536 A51 2.06720 0.00000 0.00000 -0.00000 0.00000 2.06720 A52 2.12069 -0.00000 -0.00000 0.00000 -0.00000 2.12069 A53 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92913 -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 0.000331 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.270564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778965 2.571630 2 9 0 -3.577952 -1.141536 1.742135 3 9 0 -7.049224 -1.128225 -1.422031 4 8 0 -0.882562 0.275588 -1.278996 5 7 0 -2.123225 2.064600 0.713497 6 7 0 1.551768 -1.020310 0.239904 7 7 0 -1.800102 2.771369 -0.406073 8 7 0 -3.448397 3.818611 0.736229 9 7 0 8.669034 0.995236 -1.657405 10 6 0 -1.573942 -0.217077 -0.145679 11 6 0 -0.893069 -1.575054 0.259508 12 6 0 -1.444155 0.809580 1.015621 13 6 0 -3.058589 -0.466744 -0.481633 14 6 0 -0.817744 -2.545984 -0.933349 15 6 0 0.480079 -1.401028 0.869801 16 6 0 -3.987632 -0.912018 0.464217 17 6 0 -3.547644 -0.258107 -1.777350 18 6 0 2.666312 -0.991905 1.061875 19 6 0 -5.326999 -1.141929 0.182982 20 6 0 -4.884462 -0.474662 -2.111951 21 6 0 -3.106104 2.705553 1.374910 22 6 0 2.426610 -1.372705 2.361093 23 6 0 -5.751807 -0.913173 -1.120125 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626075 3.808182 -0.345800 26 6 0 5.140291 -0.573726 1.265531 27 6 0 4.034173 -0.154724 -0.844851 28 6 0 6.350453 -0.172432 0.718026 29 6 0 5.239577 0.248543 -1.403881 30 6 0 6.409265 0.243002 -0.624704 31 6 0 7.655322 0.657663 -1.194233 32 1 0 -1.532359 -2.017114 1.027979 33 1 0 -0.385849 1.023951 1.176976 34 1 0 -1.875801 0.421024 1.936866 35 1 0 -0.169072 -2.144315 -1.712798 36 1 0 -1.810878 -2.717462 -1.355360 37 1 0 -0.414379 -3.507620 -0.605150 38 1 0 -1.073540 1.232829 -1.346118 39 1 0 -2.850975 0.076234 -2.536224 40 1 0 -6.007231 -1.485309 0.952568 41 1 0 -5.250237 -0.309634 -3.118748 42 1 0 -3.528017 2.336155 2.298743 43 1 0 3.116161 -1.435538 3.189720 44 1 0 -2.627402 4.577371 -1.105629 45 1 0 5.118941 -0.893844 2.301318 46 1 0 3.130198 -0.150703 -1.441462 47 1 0 7.251159 -0.179597 1.321766 48 1 0 5.281571 0.568380 -2.439296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154158 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760750 3.148392 4.821466 7 N 6.012494 4.804828 6.617574 2.798714 1.362852 8 N 7.242315 5.062775 6.488083 4.816394 2.198443 9 N 9.384058 12.888418 15.862791 9.586140 11.101242 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741717 2.981236 6.412023 2.421942 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092607 6.409383 2.843403 5.066938 15 C 1.766359 4.158836 7.875108 3.047156 4.337304 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282990 10.028958 4.436296 5.692386 19 C 6.574145 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043642 3.893275 6.170002 4.229905 1.346974 22 C 1.723820 6.040803 10.206038 5.188230 5.935540 23 C 7.539402 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190488 5.228353 6.634774 25 C 7.157127 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749704 12.494588 6.593232 7.747528 27 C 5.000042 8.100046 11.141029 4.954587 6.728106 28 C 6.100675 10.028020 13.603115 7.517002 8.763993 29 C 6.319860 9.464594 12.365696 6.123472 7.873513 30 C 6.794617 10.356803 13.551639 7.321195 8.826800 31 C 8.221954 11.749290 14.814350 8.546849 10.061754 32 H 2.777719 2.336901 6.101514 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615066 2.077556 34 H 3.494960 2.318799 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960853 2.559917 5.236467 36 H 4.789077 3.898790 5.474522 3.134636 5.219755 37 H 3.803976 4.595247 7.095773 3.871166 5.975670 38 H 5.272429 4.631090 6.425662 0.978411 2.456766 39 H 6.527214 4.507307 4.507487 2.344145 3.878647 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952771 3.522306 6.184253 4.903528 2.135459 43 H 2.455541 6.855150 11.166814 6.235956 6.770067 44 H 8.088950 6.459040 7.225403 4.645413 3.142838 45 H 4.451578 8.718370 12.727235 7.085496 7.982640 46 H 4.934781 7.491082 10.226268 4.038609 6.095070 47 H 6.796706 10.879874 14.592096 8.551524 9.658441 48 H 7.142981 9.944814 12.488467 6.279216 8.185951 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692208 12.670165 0.000000 10 C 3.250218 3.008282 4.536311 10.424662 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595245 2.448781 3.626198 10.462128 1.555470 13 C 4.699196 3.474892 4.472069 11.876741 1.542523 14 C 3.052670 5.432981 7.086317 10.152018 2.572171 15 C 1.300090 4.923005 6.534171 8.898755 2.579136 16 C 5.544997 4.371502 4.769026 12.974209 2.584728 17 C 5.536630 3.756598 4.790361 12.281388 2.561159 18 C 1.385154 6.022122 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333121 14.277375 3.879280 20 C 6.874155 4.791661 5.348514 13.640545 3.859031 21 C 6.071743 2.209496 1.328148 12.279007 3.633384 22 C 2.321416 6.534190 8.006600 7.792518 4.860431 23 C 7.429897 5.449926 5.580459 14.556489 4.346108 24 C 2.464546 6.722083 8.616129 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713772 4.165302 26 C 3.758836 7.883716 9.661178 4.843265 6.870199 27 C 2.843988 6.541660 8.618356 4.844026 5.651874 28 C 4.896415 8.738485 10.580464 3.518798 7.971450 29 C 4.232251 7.544359 9.633605 3.518949 6.944344 30 C 5.093013 8.592680 10.574054 2.595936 8.010788 31 C 6.490432 9.720802 11.705163 1.164516 9.329734 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968411 2.749477 4.169362 9.488175 2.168208 34 H 4.087219 3.319520 3.931690 11.155360 2.198928 35 H 2.835088 5.341510 7.232439 9.379338 2.853728 36 H 4.090548 5.570325 7.055243 11.122226 2.787721 37 H 3.281244 6.433161 8.042277 10.192710 3.519002 38 H 3.805830 1.943884 4.081958 9.750441 1.947738 39 H 5.319158 3.592441 5.007119 11.589974 2.726087 40 H 7.606746 6.137194 5.892877 15.111513 4.740107 41 H 7.619244 5.362333 5.928733 14.056469 4.728937 42 H 6.427199 3.239001 2.155334 12.892526 4.038886 43 H 3.364692 7.402528 8.758945 7.761294 5.882737 44 H 7.114067 2.106050 2.154574 11.863626 5.001801 45 H 4.121910 8.284740 9.902324 5.642984 7.158246 46 H 2.464680 5.823950 7.985969 5.660257 4.879794 47 H 5.861764 9.675689 11.437177 3.502294 8.946351 48 H 4.859370 7.690076 9.841764 3.502637 7.271567 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675933 6.176025 5.475386 22 C 3.934193 4.642788 6.244138 4.770300 2.452292 23 C 5.093997 5.107363 2.803640 5.200571 6.560047 24 C 4.962841 5.603375 7.088691 5.365094 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198078 6.732824 8.383655 6.650042 4.749590 27 C 5.245442 5.865434 7.108907 5.409904 4.138223 28 C 7.392307 7.861859 9.489778 7.729414 5.999481 29 C 6.610727 7.130288 8.379841 6.687445 5.526620 30 C 7.577021 8.042877 9.495497 7.752636 6.331795 31 C 8.953958 9.365202 10.796295 9.062244 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108048 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066554 42 H 5.137994 2.884323 3.975814 6.451920 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385711 6.901369 8.648655 6.959660 4.881139 46 H 4.594426 5.280540 6.270745 4.645622 3.732074 47 H 8.330915 8.756750 10.470225 8.705890 6.895193 48 H 7.071353 7.565052 8.629149 7.012046 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349136 6.862213 4.599586 5.043265 22 C 6.704690 7.352601 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852175 1.474276 9.311257 9.223084 25 C 4.978981 4.408325 7.282289 5.663762 5.153868 26 C 9.169271 9.210807 2.517325 10.538450 10.578888 27 C 8.163119 7.639646 2.491490 9.469032 9.013876 28 C 10.367613 10.208162 3.789811 11.729838 11.589799 29 C 9.485677 8.809735 3.773640 10.775160 10.174505 30 C 10.517380 10.035923 4.287102 11.845264 11.413817 31 C 11.864768 11.255448 5.718507 13.178616 12.624205 32 H 2.750896 3.876255 4.322156 3.984879 4.845091 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836607 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585962 5.018163 36 H 3.362848 3.040207 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312592 5.509218 5.608113 38 H 4.045938 2.920623 4.973366 5.105833 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758638 4.831679 7.139715 4.450826 5.403226 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869245 4.967887 7.983628 6.454358 5.624059 45 H 9.290045 9.599448 2.749768 10.661452 10.941697 46 H 7.407747 6.687147 2.681326 8.668653 8.049179 47 H 11.295231 11.234982 4.663498 12.666214 12.615497 48 H 9.825482 8.892485 4.640288 11.060889 10.224643 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130314 8.900368 0.000000 24 C 7.839754 2.544290 9.852857 0.000000 25 C 2.099300 7.726478 5.714978 7.955396 0.000000 26 C 8.875172 3.033594 11.155465 1.407359 9.061674 27 C 8.005753 3.787587 9.819187 1.406742 7.766117 28 C 9.906603 4.420053 12.263450 2.432184 9.876997 29 C 9.132851 4.971545 11.056248 2.432801 8.698220 30 C 10.030198 5.233262 12.225950 2.812984 9.717287 31 C 11.251784 6.640946 13.499042 4.244404 10.786692 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880208 6.150010 4.680579 3.884507 34 H 2.654903 4.680617 5.113580 6.093698 4.152868 35 H 6.456107 4.891782 5.747512 4.941341 6.583142 36 H 6.208146 5.794540 4.340705 6.430785 6.653403 37 H 7.054753 4.629004 5.956887 5.383530 7.647210 38 H 3.701922 5.725667 5.151949 5.657165 3.169139 39 H 4.719680 7.344116 3.376254 7.485188 4.333125 40 H 5.114512 8.551391 2.165327 10.020868 6.413971 41 H 5.820792 9.491720 2.147167 9.899293 5.615325 42 H 1.080709 7.015490 5.214598 8.233766 3.158159 43 H 7.691472 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317293 8.514279 1.081201 45 H 9.025811 2.735238 11.396483 2.167969 9.439362 46 H 7.414959 4.055582 8.920462 2.150531 7.071628 47 H 10.751735 5.077399 13.250588 3.414141 10.781600 48 H 9.458794 5.912897 11.210292 3.415039 8.798290 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753142 5.001365 6.857094 6.237587 7.073154 34 H 7.117990 6.557228 8.337207 7.862502 8.673849 35 H 6.287013 4.730653 7.231973 5.922388 7.082214 36 H 7.731974 6.402567 8.796785 7.649082 8.767494 37 H 6.554505 5.575749 7.657495 6.834760 7.786505 38 H 6.978256 5.316513 7.832696 6.389648 7.582386 39 H 8.873338 7.093613 9.763107 8.171225 9.456943 40 H 11.189110 10.287418 12.429442 11.621092 12.635039 41 H 11.280723 9.560066 12.219479 10.643708 11.936065 42 H 9.201875 8.559987 10.313867 9.743626 10.567753 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617342 8.175409 10.319314 8.984268 10.033913 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391498 3.253423 0.000000 34 H 10.035043 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293680 4.776393 0.000000 36 H 10.051187 2.499672 4.737256 4.548962 1.775327 37 H 9.100366 2.477619 4.869489 4.902229 1.773601 38 H 8.749110 4.050800 2.623462 3.475721 3.515340 39 H 10.607604 4.338709 4.556628 4.591119 3.577914 40 H 13.995229 4.506993 6.160087 4.655283 6.451555 41 H 13.084069 5.825242 6.625251 6.122083 5.582202 42 H 11.835763 4.954639 3.585172 2.555093 6.888365 43 H 6.648648 5.159466 4.729090 5.471394 5.943887 44 H 11.004834 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864614 5.936733 7.126579 6.755730 46 H 4.603403 5.596523 4.538570 6.066301 3.864362 47 H 2.682276 8.978472 7.732618 9.167360 8.254000 48 H 2.681948 8.070714 6.738296 8.390500 6.131560 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206396 4.744476 2.431736 0.000000 40 H 4.945110 6.147864 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468390 7.230287 4.530651 5.379827 4.749977 43 H 6.824719 5.582049 6.726634 8.407056 9.393806 44 H 7.344635 8.397323 3.695712 4.728300 7.239856 45 H 8.044829 6.774733 7.494889 9.373496 11.223220 46 H 5.568653 4.953013 4.426587 6.084771 9.539663 47 H 9.784082 8.576083 8.855121 10.816776 13.327644 48 H 7.891420 7.240284 6.482590 8.148000 11.964926 41 42 43 44 45 41 H 0.000000 42 H 6.270203 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900400 4.174195 9.359146 0.000000 45 H 11.714874 9.230535 2.256949 10.077069 0.000000 46 H 8.548113 8.031527 4.806125 7.457709 4.302994 47 H 13.267251 11.111891 4.707956 11.229735 2.452758 48 H 10.590163 10.157898 6.355353 8.966746 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366815297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1577 419. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1642 997. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.67D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003395 -0.000002416 2 9 0.000000447 -0.000002919 -0.000000836 3 9 -0.000000070 0.000000859 -0.000000220 4 8 -0.000000254 0.000001580 0.000000653 5 7 -0.000000092 -0.000001360 0.000003223 6 7 0.000000203 -0.000000102 -0.000001516 7 7 -0.000000546 0.000000267 0.000004274 8 7 -0.000000428 -0.000001457 0.000005770 9 7 -0.000000435 0.000003537 0.000000023 10 6 0.000000002 -0.000000045 0.000000094 11 6 0.000000297 -0.000000521 -0.000001849 12 6 0.000000025 -0.000001578 0.000001458 13 6 -0.000000002 0.000000175 0.000000021 14 6 0.000000207 0.000001126 -0.000003172 15 6 0.000000321 -0.000001136 -0.000001850 16 6 0.000000192 -0.000001258 -0.000000395 17 6 -0.000000301 0.000001867 0.000000327 18 6 0.000000333 -0.000001070 -0.000001639 19 6 0.000000177 -0.000001061 -0.000000557 20 6 -0.000000305 0.000002111 0.000000313 21 6 -0.000000187 -0.000002356 0.000004298 22 6 0.000000597 -0.000002840 -0.000002189 23 6 -0.000000051 0.000000639 -0.000000147 24 6 0.000000145 -0.000000106 -0.000001321 25 6 -0.000000696 0.000000064 0.000005787 26 6 0.000000280 -0.000000973 -0.000001545 27 6 -0.000000119 0.000001742 -0.000000732 28 6 0.000000136 -0.000000048 -0.000001202 29 6 -0.000000299 0.000002682 -0.000000404 30 6 -0.000000172 0.000001771 -0.000000582 31 6 -0.000000299 0.000002754 -0.000000269 32 1 0.000000462 -0.000001644 -0.000002355 33 1 0.000000034 -0.000001686 0.000001576 34 1 0.000000245 -0.000002933 0.000001019 35 1 0.000000030 0.000002286 -0.000002766 36 1 0.000000156 0.000001546 -0.000003269 37 1 0.000000415 0.000000734 -0.000004569 38 1 -0.000000441 0.000001647 0.000001990 39 1 -0.000000444 0.000003001 0.000000704 40 1 0.000000374 -0.000002211 -0.000000879 41 1 -0.000000480 0.000003428 0.000000595 42 1 0.000000003 -0.000003686 0.000003944 43 1 0.000000741 -0.000003881 -0.000002341 44 1 -0.000000883 0.000001067 0.000006808 45 1 0.000000498 -0.000002392 -0.000001931 46 1 -0.000000233 0.000002416 -0.000000604 47 1 0.000000232 -0.000000734 -0.000001339 48 1 -0.000000504 0.000004093 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006808 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000105 RMS 0.000000020 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 102 DE= -5.00D-11 DEPred=-3.27D-11 R= 1.53D+00 Trust test= 1.53D+00 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00039 0.00238 0.00275 0.00308 0.00535 Eigenvalues --- 0.00705 0.00966 0.01413 0.01447 0.01481 Eigenvalues --- 0.01745 0.01776 0.01969 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02125 0.02133 Eigenvalues --- 0.02146 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02272 0.02403 Eigenvalues --- 0.02445 0.02691 0.02937 0.03789 0.04612 Eigenvalues --- 0.04814 0.04922 0.05338 0.05502 0.05599 Eigenvalues --- 0.05624 0.05851 0.05969 0.06612 0.07274 Eigenvalues --- 0.07968 0.08289 0.08414 0.09412 0.12532 Eigenvalues --- 0.14177 0.14628 0.15665 0.15987 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16017 0.16051 Eigenvalues --- 0.16064 0.16106 0.16156 0.16389 0.17311 Eigenvalues --- 0.17762 0.18867 0.19327 0.20297 0.21974 Eigenvalues --- 0.22455 0.22742 0.23020 0.23995 0.24024 Eigenvalues --- 0.24264 0.24435 0.24926 0.24990 0.25047 Eigenvalues --- 0.25121 0.25628 0.25813 0.26153 0.26518 Eigenvalues --- 0.27784 0.28749 0.28787 0.29014 0.30707 Eigenvalues --- 0.31214 0.31773 0.33215 0.34406 0.34452 Eigenvalues --- 0.34558 0.34682 0.34747 0.34874 0.35192 Eigenvalues --- 0.35328 0.35437 0.35472 0.35540 0.35624 Eigenvalues --- 0.35677 0.35697 0.35757 0.35988 0.36192 Eigenvalues --- 0.36269 0.40828 0.41279 0.41475 0.41843 Eigenvalues --- 0.42382 0.42725 0.44163 0.44416 0.45438 Eigenvalues --- 0.45722 0.46249 0.46404 0.46895 0.47143 Eigenvalues --- 0.47213 0.48462 0.49053 0.49564 0.50798 Eigenvalues --- 0.51323 0.53185 0.53727 0.55522 0.59796 Eigenvalues --- 0.62107 0.63834 1.25664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-7.04612769D-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: 0.63131 0.36869 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 -0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 -0.00000 0.00000 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-3.14075 D115 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D124 -0.00049 0.00000 -0.00000 0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.367851D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571634 2 9 0 -3.577953 -1.141530 1.742138 3 9 0 -7.049223 -1.128228 -1.422030 4 8 0 -0.882561 0.275582 -1.278997 5 7 0 -2.123223 2.064602 0.713490 6 7 0 1.551768 -1.020310 0.239908 7 7 0 -1.800099 2.771367 -0.406082 8 7 0 -3.448395 3.818613 0.736214 9 7 0 8.669030 0.995246 -1.657404 10 6 0 -1.573941 -0.217079 -0.145679 11 6 0 -0.893069 -1.575054 0.259513 12 6 0 -1.444154 0.809582 1.015618 13 6 0 -3.058589 -0.466746 -0.481633 14 6 0 -0.817745 -2.545989 -0.933340 15 6 0 0.480079 -1.401028 0.869805 16 6 0 -3.987632 -0.912016 0.464219 17 6 0 -3.547643 -0.258113 -1.777350 18 6 0 2.666312 -0.991906 1.061878 19 6 0 -5.326999 -1.141927 0.182984 20 6 0 -4.884461 -0.474669 -2.111950 21 6 0 -3.106103 2.705557 1.374900 22 6 0 2.426610 -1.372703 2.361096 23 6 0 -5.751807 -0.913176 -1.120124 24 6 0 3.961477 -0.571614 0.496733 25 6 0 -2.626071 3.808180 -0.345813 26 6 0 5.140298 -0.573759 1.265522 27 6 0 4.034165 -0.154690 -0.844839 28 6 0 6.350459 -0.172462 0.718017 29 6 0 5.239567 0.248580 -1.403869 30 6 0 6.409262 0.243007 -0.624703 31 6 0 7.655318 0.657670 -1.194232 32 1 0 -1.532360 -2.017112 1.027985 33 1 0 -0.385848 1.023952 1.176972 34 1 0 -1.875801 0.421029 1.936864 35 1 0 -0.169073 -2.144322 -1.712791 36 1 0 -1.810879 -2.717467 -1.355351 37 1 0 -0.414380 -3.507624 -0.605138 38 1 0 -1.073538 1.232823 -1.346122 39 1 0 -2.850973 0.076225 -2.536225 40 1 0 -6.007232 -1.485304 0.952571 41 1 0 -5.250235 -0.309643 -3.118748 42 1 0 -3.528017 2.336162 2.298733 43 1 0 3.116162 -1.435533 3.189723 44 1 0 -2.627397 4.577367 -1.105645 45 1 0 5.118954 -0.893906 2.301300 46 1 0 3.130184 -0.150645 -1.441442 47 1 0 7.251169 -0.179652 1.321748 48 1 0 5.281556 0.568443 -2.439277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154162 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760749 3.148390 4.821465 7 N 6.012497 4.804828 6.617575 2.798714 1.362852 8 N 7.242319 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888416 15.862787 9.586135 11.101233 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741721 2.981236 6.412023 2.421941 1.458592 13 C 5.065703 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092607 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310495 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574147 2.343101 2.354211 4.888738 4.563710 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043646 3.893274 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188231 5.935542 23 C 7.539404 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190487 5.228352 6.634772 25 C 7.157130 5.455754 6.714957 4.048446 2.101200 26 C 4.722809 8.749709 12.494590 6.593237 7.747543 27 C 5.000041 8.100039 11.141024 4.954575 6.728081 28 C 6.100675 10.028024 13.603116 7.517006 8.764004 29 C 6.319860 9.464588 12.365691 6.123461 7.873489 30 C 6.794617 10.356802 13.551637 7.321191 8.826793 31 C 8.221954 11.749288 14.814347 8.546844 10.061746 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335418 3.898494 7.469087 2.615066 2.077556 34 H 3.494964 2.318800 6.359769 3.368894 2.063781 35 H 4.400180 4.956065 6.960852 2.559917 5.236466 36 H 4.789076 3.898790 5.474521 3.134637 5.219755 37 H 3.803974 4.595247 7.095772 3.871166 5.975670 38 H 5.272431 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344144 3.878648 40 H 6.968910 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775327 5.486464 42 H 5.952776 3.522305 6.184251 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235957 6.770069 44 H 8.088953 6.459041 7.225404 4.645413 3.142838 45 H 4.451578 8.718381 12.727239 7.085507 7.982671 46 H 4.934780 7.491070 10.226260 4.038586 6.095026 47 H 6.796706 10.879882 14.592099 8.551531 9.658462 48 H 7.142980 9.944804 12.488459 6.279199 8.185914 6 7 8 9 10 6 N 0.000000 7 N 5.101875 0.000000 8 N 6.975896 2.262398 0.000000 9 N 7.636601 10.692196 12.670153 0.000000 10 C 3.250217 3.008283 4.536311 10.424658 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595243 2.448781 3.626198 10.462122 1.555470 13 C 4.699195 3.474893 4.472069 11.876737 1.542523 14 C 3.052670 5.432982 7.086316 10.152020 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371503 4.769026 12.974206 2.584728 17 C 5.536629 3.756599 4.790360 12.281384 2.561159 18 C 1.385153 6.022121 7.786962 6.883015 4.476415 19 C 6.880078 5.300934 5.333121 14.277373 3.879280 20 C 6.874155 4.791662 5.348513 13.640541 3.859031 21 C 6.071742 2.209496 1.328148 12.278997 3.633384 22 C 2.321416 6.534192 8.006603 7.792517 4.860432 23 C 7.429897 5.449927 5.580459 14.556485 4.346108 24 C 2.464546 6.722080 8.616127 5.408919 5.583838 25 C 6.411842 1.326968 1.359084 11.713760 4.165302 26 C 3.758835 7.883732 9.661197 4.843265 6.870204 27 C 2.843988 6.541632 8.618327 4.844026 5.651864 28 C 4.896414 8.738496 10.580479 3.518798 7.971453 29 C 4.232251 7.544331 9.633575 3.518949 6.944334 30 C 5.093012 8.592672 10.574046 2.595936 8.010785 31 C 6.490432 9.720792 11.705153 1.164516 9.329731 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968410 2.749477 4.169363 9.488168 2.168208 34 H 4.087218 3.319520 3.931690 11.155355 2.198928 35 H 2.835088 5.341510 7.232439 9.379340 2.853728 36 H 4.090548 5.570326 7.055242 11.122228 2.787721 37 H 3.281245 6.433162 8.042277 10.192715 3.519002 38 H 3.805829 1.943884 4.081957 9.750434 1.947738 39 H 5.319157 3.592442 5.007118 11.589969 2.726087 40 H 7.606746 6.137195 5.892877 15.111511 4.740107 41 H 7.619242 5.362334 5.928732 14.056464 4.728937 42 H 6.427198 3.239001 2.155334 12.892518 4.038886 43 H 3.364692 7.402529 8.758947 7.761293 5.882737 44 H 7.114065 2.106050 2.154574 11.863612 5.001801 45 H 4.121909 8.284771 9.902363 5.642984 7.158257 46 H 2.464681 5.823900 7.985918 5.660257 4.879776 47 H 5.861763 9.675710 11.437205 3.502294 8.946358 48 H 4.859371 7.690032 9.841716 3.502637 7.271552 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642790 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603373 7.088690 5.365094 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198077 6.732836 8.383659 6.650034 4.749590 27 C 5.245442 5.865415 7.108899 5.409914 4.138223 28 C 7.392306 7.861867 9.489780 7.729408 5.999481 29 C 6.610727 7.130271 8.379833 6.687454 5.526620 30 C 7.577020 8.042873 9.495495 7.752638 6.331794 31 C 8.953958 9.365196 10.796291 9.062246 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776404 39 H 3.791604 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385709 6.901393 8.648663 6.959646 4.881138 46 H 4.594427 5.280506 6.270731 4.645642 3.732075 47 H 8.330913 8.756766 10.470230 8.705880 6.895192 48 H 7.071354 7.565025 8.629136 7.012061 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349135 6.862214 4.599585 5.043264 22 C 6.704691 7.352602 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852173 1.474276 9.311256 9.223083 25 C 4.978981 4.408326 7.282289 5.663763 5.153869 26 C 9.169275 9.210809 2.517325 10.538454 10.578890 27 C 8.163112 7.639639 2.491490 9.469026 9.013869 28 C 10.367616 10.208164 3.789811 11.729840 11.589800 29 C 9.485670 8.809727 3.773640 10.775154 10.174498 30 C 10.517378 10.035919 4.287102 11.845262 11.413814 31 C 11.864766 11.255444 5.718507 13.178613 12.624201 32 H 2.750897 3.876255 4.322156 3.984880 4.845091 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565013 3.869973 4.131132 5.585961 5.018163 36 H 3.362848 3.040206 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831677 7.139717 4.450824 5.403224 43 H 7.626685 8.394309 2.219661 8.967366 9.645775 44 H 5.869245 4.967888 7.983627 6.454359 5.624060 45 H 9.290054 9.599454 2.749768 10.661459 10.941702 46 H 7.407735 6.687134 2.681326 8.668642 8.049169 47 H 11.295237 11.234986 4.663498 12.666218 12.615500 48 H 9.825471 8.892474 4.640288 11.060880 10.224633 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839753 2.544290 9.852856 0.000000 25 C 2.099300 7.726480 5.714979 7.955393 0.000000 26 C 8.875190 3.033594 11.155467 1.407359 9.061692 27 C 8.005728 3.787586 9.819181 1.406742 7.766087 28 C 9.906616 4.420054 12.263452 2.432184 9.877010 29 C 9.132826 4.971544 11.056242 2.432801 8.698189 30 C 10.030191 5.233262 12.225948 2.812984 9.717278 31 C 11.251776 6.640946 13.499039 4.244404 10.786681 32 H 4.990052 4.226806 4.861768 5.705606 6.084206 33 H 3.204178 3.880210 6.150010 4.680577 3.884507 34 H 2.654903 4.680619 5.113580 6.093697 4.152868 35 H 6.456106 4.891781 5.747512 4.941341 6.583141 36 H 6.208145 5.794539 4.340704 6.430785 6.653404 37 H 7.054753 4.629002 5.956887 5.383531 7.647210 38 H 3.701922 5.725668 5.151949 5.657163 3.169139 39 H 4.719679 7.344116 3.376254 7.485186 4.333125 40 H 5.114511 8.551393 2.165327 10.020867 6.413972 41 H 5.820791 9.491720 2.147166 9.899292 5.615325 42 H 1.080709 7.015494 5.214596 8.233766 3.158159 43 H 7.691475 1.079839 9.873627 2.951798 8.542235 44 H 3.144191 8.541933 6.317294 8.514276 1.081201 45 H 9.025847 2.735239 11.396488 2.167968 9.439398 46 H 7.414914 4.055581 8.920452 2.150531 7.071575 47 H 10.751760 5.077399 13.250592 3.414141 10.781625 48 H 9.458753 5.912896 11.210283 3.415039 8.798241 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543624 8.420741 33 H 5.753157 5.001343 6.857104 6.237567 7.073149 34 H 7.118001 6.557211 8.337216 7.862487 8.673845 35 H 6.287005 4.730664 7.231967 5.922398 7.082215 36 H 7.731967 6.402576 8.796780 7.649090 8.767495 37 H 6.554493 5.575766 7.657486 6.834776 7.786508 38 H 6.978265 5.316494 7.832702 6.389630 7.582380 39 H 8.873340 7.093605 9.763108 8.171217 9.456939 40 H 11.189114 10.287413 12.429444 11.621087 12.635038 41 H 11.280724 9.560060 12.219479 10.643701 11.936061 42 H 9.201893 8.559964 10.313881 9.743603 10.567748 43 H 2.922727 4.331395 4.262084 5.333496 5.311483 44 H 9.617360 8.175377 10.319327 8.984234 10.033902 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391492 3.253423 0.000000 34 H 10.035038 2.624604 1.777895 0.000000 35 H 8.327134 3.063753 4.293680 4.776393 0.000000 36 H 10.051189 2.499672 4.737256 4.548962 1.775327 37 H 9.100370 2.477619 4.869489 4.902229 1.773601 38 H 8.749103 4.050800 2.623461 3.475720 3.515340 39 H 10.607600 4.338709 4.556628 4.591119 3.577913 40 H 13.995227 4.506993 6.160087 4.655283 6.451555 41 H 13.084065 5.825242 6.625251 6.122083 5.582201 42 H 11.835756 4.954639 3.585173 2.555093 6.888364 43 H 6.648647 5.159467 4.729092 5.471396 5.943887 44 H 11.004822 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864611 5.936762 7.126603 6.755715 46 H 4.603403 5.596525 4.538530 6.066272 3.864386 47 H 2.682276 8.978471 7.732636 9.167376 8.253990 48 H 2.681948 8.070715 6.738265 8.390476 6.131576 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744476 2.431736 0.000000 40 H 4.945110 6.147864 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379825 4.749975 43 H 6.824719 5.582048 6.726634 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044815 6.774709 7.494907 9.373502 11.223227 46 H 5.568671 4.953045 4.426551 6.084757 9.539654 47 H 9.784073 8.576068 8.855133 10.816779 13.327649 48 H 7.891434 7.240309 6.482562 8.147988 11.964917 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538550 7.691857 0.000000 44 H 5.900401 4.174195 9.359147 0.000000 45 H 11.714878 9.230572 2.256952 10.077106 0.000000 46 H 8.548103 8.031486 4.806124 7.457654 4.302994 47 H 13.267254 11.111916 4.707957 11.229762 2.452759 48 H 10.590153 10.157861 6.355352 8.966693 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368222701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1456 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2260 2132. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000689 -0.000003396 -0.000002429 2 9 0.000000463 -0.000002924 -0.000000809 3 9 -0.000000088 0.000000853 -0.000000226 4 8 -0.000000261 0.000001592 0.000000662 5 7 -0.000000241 -0.000001234 0.000003291 6 7 0.000000135 -0.000000127 -0.000001527 7 7 -0.000000474 0.000000271 0.000004147 8 7 -0.000000467 -0.000001589 0.000005952 9 7 -0.000000385 0.000003548 0.000000000 10 6 -0.000000031 -0.000000076 0.000000072 11 6 0.000000272 -0.000000507 -0.000001858 12 6 0.000000048 -0.000001655 0.000001482 13 6 -0.000000022 0.000000182 0.000000012 14 6 0.000000207 0.000001136 -0.000003182 15 6 0.000000351 -0.000001117 -0.000001859 16 6 0.000000217 -0.000001236 -0.000000486 17 6 -0.000000253 0.000001858 0.000000398 18 6 0.000000304 -0.000001054 -0.000001661 19 6 0.000000185 -0.000001069 -0.000000526 20 6 -0.000000287 0.000002121 0.000000297 21 6 -0.000000222 -0.000002355 0.000004369 22 6 0.000000587 -0.000002872 -0.000002120 23 6 -0.000000069 0.000000640 -0.000000137 24 6 0.000000161 -0.000000099 -0.000001311 25 6 -0.000000596 0.000000033 0.000005704 26 6 0.000000338 -0.000000955 -0.000001502 27 6 -0.000000095 0.000001752 -0.000000821 28 6 0.000000153 0.000000016 -0.000001324 29 6 -0.000000146 0.000002668 -0.000000342 30 6 -0.000000083 0.000001812 -0.000000652 31 6 -0.000000577 0.000002662 -0.000000141 32 1 0.000000461 -0.000001642 -0.000002357 33 1 0.000000031 -0.000001667 0.000001580 34 1 0.000000246 -0.000002924 0.000001018 35 1 0.000000022 0.000002279 -0.000002757 36 1 0.000000171 0.000001550 -0.000003260 37 1 0.000000412 0.000000743 -0.000004569 38 1 -0.000000419 0.000001655 0.000001970 39 1 -0.000000456 0.000002996 0.000000708 40 1 0.000000372 -0.000002214 -0.000000881 41 1 -0.000000490 0.000003431 0.000000584 42 1 0.000000038 -0.000003656 0.000003864 43 1 0.000000747 -0.000003887 -0.000002331 44 1 -0.000000885 0.000001095 0.000006780 45 1 0.000000497 -0.000002365 -0.000001923 46 1 -0.000000244 0.000002388 -0.000000605 47 1 0.000000206 -0.000000717 -0.000001323 48 1 -0.000000522 0.000004058 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006780 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000029 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 103 DE= 7.14D-11 DEPred=-7.37D-12 R=-9.69D+00 Trust test=-9.69D+00 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00028 0.00238 0.00283 0.00338 0.00537 Eigenvalues --- 0.00707 0.00967 0.01416 0.01447 0.01478 Eigenvalues --- 0.01747 0.01770 0.01968 0.02009 0.02031 Eigenvalues --- 0.02081 0.02089 0.02105 0.02126 0.02132 Eigenvalues --- 0.02146 0.02153 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02272 0.02407 Eigenvalues --- 0.02445 0.02700 0.02941 0.03784 0.04793 Eigenvalues --- 0.04841 0.04983 0.05348 0.05506 0.05624 Eigenvalues --- 0.05655 0.05875 0.05987 0.06620 0.07310 Eigenvalues --- 0.07932 0.08309 0.08418 0.09417 0.12580 Eigenvalues --- 0.14273 0.14817 0.15777 0.15989 0.16002 Eigenvalues --- 0.16003 0.16004 0.16007 0.16017 0.16051 Eigenvalues --- 0.16065 0.16108 0.16155 0.16416 0.17354 Eigenvalues --- 0.17752 0.18877 0.19540 0.20315 0.21992 Eigenvalues --- 0.22454 0.22752 0.23089 0.24006 0.24066 Eigenvalues --- 0.24284 0.24438 0.24926 0.24991 0.25076 Eigenvalues --- 0.25148 0.25635 0.25819 0.26183 0.26534 Eigenvalues --- 0.27878 0.28630 0.28866 0.29064 0.30676 Eigenvalues --- 0.31572 0.31747 0.32870 0.34422 0.34459 Eigenvalues --- 0.34562 0.34671 0.34756 0.34884 0.35185 Eigenvalues --- 0.35397 0.35438 0.35474 0.35540 0.35625 Eigenvalues --- 0.35677 0.35708 0.35742 0.35985 0.36152 Eigenvalues --- 0.36249 0.40819 0.41217 0.41470 0.41935 Eigenvalues --- 0.42434 0.42757 0.44171 0.44501 0.45415 Eigenvalues --- 0.45713 0.46302 0.46418 0.46887 0.47138 Eigenvalues --- 0.47228 0.48476 0.49036 0.49592 0.51030 Eigenvalues --- 0.51312 0.53211 0.53722 0.55550 0.59674 Eigenvalues --- 0.62023 0.63763 1.25795 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-1.38931304D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42603 0.57397 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 -0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 -0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 -0.00000 0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -3.08926 D43 1.10746 0.00000 0.00000 0.00000 0.00000 1.10746 D44 -0.99273 0.00000 0.00000 -0.00000 0.00000 -0.99273 D45 -0.97860 0.00000 0.00000 0.00000 0.00000 -0.97860 D46 -3.06506 0.00000 0.00000 0.00000 0.00000 -3.06506 D47 1.11793 0.00000 0.00000 0.00000 0.00000 1.11793 D48 -3.10301 0.00000 -0.00000 -0.00000 -0.00000 -3.10301 D49 0.04284 -0.00000 -0.00000 -0.00000 -0.00000 0.04284 D50 1.12294 -0.00000 -0.00000 -0.00000 -0.00000 1.12294 D51 -2.01439 -0.00000 -0.00000 -0.00000 -0.00000 -2.01439 D52 -0.99302 0.00000 -0.00000 -0.00000 -0.00000 -0.99302 D53 2.15283 0.00000 -0.00000 -0.00000 -0.00000 2.15283 D54 1.12852 -0.00000 0.00000 -0.00000 0.00000 1.12852 D55 -0.97684 -0.00000 0.00000 -0.00000 0.00000 -0.97684 D56 -3.06307 -0.00000 0.00000 -0.00000 0.00000 -3.06307 D57 -1.08223 0.00000 0.00000 -0.00000 0.00000 -1.08223 D58 3.09560 0.00000 0.00000 0.00000 0.00000 3.09560 D59 1.00937 0.00000 0.00000 -0.00000 0.00000 1.00937 D60 -3.12120 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00298 D79 0.00184 -0.00000 0.00000 -0.00000 0.00000 0.00184 D80 -3.13961 -0.00000 -0.00000 0.00000 0.00000 -3.13961 D81 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D82 -3.14132 -0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D83 3.13295 0.00000 -0.00000 0.00000 -0.00000 3.13295 D84 -0.00728 0.00000 -0.00000 0.00000 -0.00000 -0.00728 D85 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D86 -3.14063 -0.00000 -0.00000 0.00000 -0.00000 -3.14063 D87 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D88 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09574 -0.00000 -0.00002 0.00000 -0.00002 -3.09576 D90 0.04636 -0.00000 -0.00002 0.00000 -0.00002 0.04634 D91 0.04697 -0.00000 -0.00002 0.00000 -0.00002 0.04695 D92 -3.09412 -0.00000 -0.00002 0.00000 -0.00002 -3.09414 D93 -3.14133 0.00000 -0.00000 0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00012 0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 0.00000 -0.00000 0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00206 0.00000 -0.00000 0.00000 -0.00000 -0.00206 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13818 0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 -0.00000 0.00000 -0.00000 -3.13941 D102 0.00553 -0.00000 -0.00000 0.00000 -0.00000 0.00553 D103 0.00168 0.00000 -0.00000 0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 -0.00000 -0.00000 -0.00000 -3.13656 D105 3.13987 0.00000 0.00000 -0.00000 0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D108 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D112 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-6.161018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571632 2 9 0 -3.577952 -1.141534 1.742136 3 9 0 -7.049223 -1.128226 -1.422031 4 8 0 -0.882561 0.275585 -1.278996 5 7 0 -2.123225 2.064601 0.713494 6 7 0 1.551768 -1.020310 0.239906 7 7 0 -1.800101 2.771368 -0.406076 8 7 0 -3.448397 3.818611 0.736222 9 7 0 8.669032 0.995240 -1.657405 10 6 0 -1.573941 -0.217077 -0.145679 11 6 0 -0.893069 -1.575054 0.259510 12 6 0 -1.444154 0.809581 1.015620 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545986 -0.933345 15 6 0 0.480079 -1.401028 0.869803 16 6 0 -3.987632 -0.912017 0.464218 17 6 0 -3.547643 -0.258109 -1.777350 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326999 -1.141928 0.182982 20 6 0 -4.884461 -0.474665 -2.111951 21 6 0 -3.106105 2.705554 1.374906 22 6 0 2.426610 -1.372703 2.361094 23 6 0 -5.751807 -0.913174 -1.120125 24 6 0 3.961478 -0.571615 0.496731 25 6 0 -2.626073 3.808181 -0.345805 26 6 0 5.140294 -0.573740 1.265527 27 6 0 4.034170 -0.154710 -0.844846 28 6 0 6.350456 -0.172445 0.718022 29 6 0 5.239573 0.248558 -1.403876 30 6 0 6.409264 0.243003 -0.624704 31 6 0 7.655320 0.657665 -1.194233 32 1 0 -1.532359 -2.017113 1.027982 33 1 0 -0.385849 1.023951 1.176975 34 1 0 -1.875802 0.421026 1.936865 35 1 0 -0.169073 -2.144318 -1.712794 36 1 0 -1.810878 -2.717464 -1.355356 37 1 0 -0.414379 -3.507622 -0.605145 38 1 0 -1.073539 1.232827 -1.346119 39 1 0 -2.850974 0.076231 -2.536224 40 1 0 -6.007231 -1.485307 0.952569 41 1 0 -5.250235 -0.309637 -3.118748 42 1 0 -3.528018 2.336157 2.298738 43 1 0 3.116161 -1.435535 3.189721 44 1 0 -2.627400 4.577369 -1.105636 45 1 0 5.118946 -0.893870 2.301310 46 1 0 3.130193 -0.150679 -1.441454 47 1 0 7.251163 -0.179621 1.321758 48 1 0 5.281565 0.568406 -2.439289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154159 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148391 4.821466 7 N 6.012495 4.804828 6.617574 2.798714 1.362852 8 N 7.242317 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888418 15.862789 9.586137 11.101239 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741718 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092606 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043643 3.893274 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188230 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190487 5.228352 6.634774 25 C 7.157128 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749707 12.494589 6.593234 7.747534 27 C 5.000042 8.100043 11.141027 4.954582 6.728096 28 C 6.100674 10.028022 13.603115 7.517003 8.763998 29 C 6.319860 9.464592 12.365694 6.123467 7.873504 30 C 6.794617 10.356803 13.551638 7.321193 8.826798 31 C 8.221954 11.749289 14.814348 8.546846 10.061751 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335416 3.898494 7.469087 2.615066 2.077556 34 H 3.494961 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898789 5.474521 3.134637 5.219755 37 H 3.803976 4.595247 7.095772 3.871166 5.975670 38 H 5.272430 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952773 3.522306 6.184251 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235956 6.770068 44 H 8.088950 6.459041 7.225403 4.645413 3.142838 45 H 4.451578 8.718375 12.727237 7.085500 7.982654 46 H 4.934780 7.491078 10.226265 4.038599 6.095052 47 H 6.796706 10.879878 14.592097 8.551526 9.658451 48 H 7.142981 9.944810 12.488463 6.279209 8.185936 6 7 8 9 10 6 N 0.000000 7 N 5.101876 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692203 12.670161 0.000000 10 C 3.250218 3.008282 4.536311 10.424660 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595245 2.448781 3.626198 10.462126 1.555470 13 C 4.699196 3.474893 4.472069 11.876739 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769026 12.974207 2.584728 17 C 5.536630 3.756599 4.790360 12.281386 2.561159 18 C 1.385153 6.022122 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333120 14.277374 3.879280 20 C 6.874155 4.791661 5.348513 13.640543 3.859031 21 C 6.071743 2.209496 1.328148 12.279004 3.633384 22 C 2.321416 6.534191 8.006601 7.792517 4.860431 23 C 7.429897 5.449927 5.580458 14.556487 4.346108 24 C 2.464546 6.722082 8.616129 5.408919 5.583838 25 C 6.411844 1.326968 1.359084 11.713767 4.165302 26 C 3.758835 7.883723 9.661187 4.843265 6.870201 27 C 2.843988 6.541649 8.618345 4.844026 5.651870 28 C 4.896414 8.738490 10.580471 3.518798 7.971451 29 C 4.232251 7.544348 9.633593 3.518949 6.944340 30 C 5.093013 8.592677 10.574052 2.595936 8.010787 31 C 6.490432 9.720798 11.705160 1.164516 9.329732 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968411 2.749477 4.169363 9.488172 2.168208 34 H 4.087219 3.319520 3.931690 11.155358 2.198928 35 H 2.835088 5.341511 7.232439 9.379338 2.853728 36 H 4.090548 5.570326 7.055242 11.122227 2.787721 37 H 3.281244 6.433162 8.042277 10.192712 3.519002 38 H 3.805830 1.943884 4.081957 9.750438 1.947738 39 H 5.319157 3.592441 5.007118 11.589971 2.726087 40 H 7.606746 6.137194 5.892876 15.111512 4.740107 41 H 7.619243 5.362333 5.928731 14.056466 4.728937 42 H 6.427200 3.239001 2.155334 12.892524 4.038886 43 H 3.364692 7.402528 8.758946 7.761293 5.882737 44 H 7.114067 2.106050 2.154574 11.863620 5.001801 45 H 4.121910 8.284753 9.902341 5.642984 7.158250 46 H 2.464681 5.823930 7.985949 5.660257 4.879787 47 H 5.861763 9.675698 11.437189 3.502294 8.946354 48 H 4.859371 7.690058 9.841745 3.502637 7.271561 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642788 6.244139 4.770300 2.452292 23 C 5.093997 5.107363 2.803640 5.200570 6.560047 24 C 4.962841 5.603374 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732829 8.383656 6.650039 4.749590 27 C 5.245442 5.865426 7.108904 5.409908 4.138223 28 C 7.392307 7.861863 9.489779 7.729411 5.999481 29 C 6.610727 7.130282 8.379838 6.687449 5.526620 30 C 7.577020 8.042876 9.495496 7.752637 6.331795 31 C 8.953958 9.365200 10.796293 9.062244 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536347 4.482859 5.100823 7.351648 7.021397 45 H 6.385710 6.901379 8.648658 6.959654 4.881138 46 H 4.594427 5.280526 6.270739 4.645630 3.732075 47 H 8.330914 8.756757 10.470227 8.705886 6.895192 48 H 7.071354 7.565042 8.629143 7.012052 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349135 6.862214 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311257 9.223083 25 C 4.978981 4.408325 7.282289 5.663762 5.153868 26 C 9.169273 9.210808 2.517325 10.538452 10.578889 27 C 8.163116 7.639643 2.491490 9.469029 9.013873 28 C 10.367615 10.208163 3.789811 11.729839 11.589799 29 C 9.485674 8.809731 3.773640 10.775158 10.174502 30 C 10.517379 10.035921 4.287102 11.845264 11.413815 31 C 11.864767 11.255446 5.718507 13.178614 12.624203 32 H 2.750897 3.876255 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585961 5.018163 36 H 3.362847 3.040207 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831677 7.139716 4.450824 5.403225 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869245 4.967887 7.983628 6.454358 5.624059 45 H 9.290049 9.599450 2.749768 10.661455 10.941699 46 H 7.407742 6.687141 2.681326 8.668648 8.049174 47 H 11.295233 11.234984 4.663498 12.666216 12.615498 48 H 9.825478 8.892480 4.640288 11.060885 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839754 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955395 0.000000 26 C 8.875180 3.033594 11.155466 1.407359 9.061682 27 C 8.005743 3.787586 9.819184 1.406742 7.766105 28 C 9.906609 4.420053 12.263451 2.432184 9.877003 29 C 9.132841 4.971544 11.056246 2.432801 8.698208 30 C 10.030196 5.233262 12.225949 2.812984 9.717283 31 C 11.251781 6.640946 13.499040 4.244403 10.786688 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880209 6.150010 4.680579 3.884507 34 H 2.654903 4.680618 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653403 37 H 7.054753 4.629003 5.956887 5.383530 7.647210 38 H 3.701922 5.725667 5.151949 5.657164 3.169139 39 H 4.719679 7.344115 3.376254 7.485187 4.333125 40 H 5.114511 8.551392 2.165327 10.020868 6.413971 41 H 5.820791 9.491720 2.147166 9.899292 5.615324 42 H 1.080709 7.015492 5.214597 8.233767 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317293 8.514278 1.081201 45 H 9.025827 2.735239 11.396485 2.167969 9.439377 46 H 7.414941 4.055582 8.920458 2.150531 7.071606 47 H 10.751747 5.077399 13.250590 3.414141 10.781611 48 H 9.458778 5.912897 11.210288 3.415039 8.798270 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753149 5.001357 6.857099 6.237580 7.073153 34 H 7.117995 6.557221 8.337212 7.862497 8.673848 35 H 6.287009 4.730657 7.231971 5.922393 7.082214 36 H 7.731971 6.402571 8.796783 7.649085 8.767495 37 H 6.554500 5.575756 7.657491 6.834767 7.786506 38 H 6.978259 5.316505 7.832699 6.389641 7.582383 39 H 8.873338 7.093609 9.763107 8.171221 9.456941 40 H 11.189112 10.287416 12.429443 11.621090 12.635039 41 H 11.280723 9.560063 12.219479 10.643705 11.936063 42 H 9.201884 8.559978 10.313874 9.743617 10.567752 43 H 2.922726 4.331396 4.262083 5.333496 5.311483 44 H 9.617350 8.175396 10.319320 8.984254 10.033909 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391496 3.253423 0.000000 34 H 10.035041 2.624604 1.777895 0.000000 35 H 8.327133 3.063753 4.293680 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100368 2.477619 4.869489 4.902229 1.773601 38 H 8.749107 4.050800 2.623462 3.475720 3.515340 39 H 10.607602 4.338709 4.556628 4.591119 3.577913 40 H 13.995228 4.506993 6.160087 4.655283 6.451554 41 H 13.084067 5.825242 6.625251 6.122083 5.582201 42 H 11.835761 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729091 5.471395 5.943887 44 H 11.004829 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936745 7.126589 6.755724 46 H 4.603403 5.596524 4.538554 6.066289 3.864372 47 H 2.682276 8.978471 7.732626 9.167367 8.253996 48 H 2.681948 8.070715 6.738284 8.390491 6.131567 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744477 2.431735 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379826 4.749975 43 H 6.824719 5.582049 6.726633 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044823 6.774723 7.494896 9.373498 11.223223 46 H 5.568661 4.953026 4.426572 6.084765 9.539659 47 H 9.784078 8.576076 8.855126 10.816777 13.327646 48 H 7.891426 7.240294 6.482579 8.147995 11.964922 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691855 0.000000 44 H 5.900400 4.174195 9.359146 0.000000 45 H 11.714875 9.230552 2.256950 10.077085 0.000000 46 H 8.548108 8.031511 4.806125 7.457687 4.302994 47 H 13.267252 11.111903 4.707956 11.229747 2.452758 48 H 10.590158 10.157884 6.355352 8.966725 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367615257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1349 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.86D-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 0.000000694 -0.000003393 -0.000002416 2 9 0.000000459 -0.000002924 -0.000000803 3 9 -0.000000064 0.000000858 -0.000000219 4 8 -0.000000269 0.000001584 0.000000655 5 7 -0.000000204 -0.000001278 0.000003274 6 7 0.000000195 -0.000000106 -0.000001534 7 7 -0.000000483 0.000000233 0.000004202 8 7 -0.000000471 -0.000001549 0.000005917 9 7 -0.000000450 0.000003525 0.000000029 10 6 -0.000000003 -0.000000049 0.000000089 11 6 0.000000269 -0.000000512 -0.000001882 12 6 0.000000029 -0.000001609 0.000001473 13 6 0.000000001 0.000000179 0.000000010 14 6 0.000000213 0.000001127 -0.000003195 15 6 0.000000331 -0.000001135 -0.000001836 16 6 0.000000183 -0.000001249 -0.000000454 17 6 -0.000000280 0.000001864 0.000000357 18 6 0.000000331 -0.000001062 -0.000001648 19 6 0.000000177 -0.000001065 -0.000000545 20 6 -0.000000299 0.000002114 0.000000311 21 6 -0.000000188 -0.000002352 0.000004319 22 6 0.000000586 -0.000002862 -0.000002151 23 6 -0.000000070 0.000000638 -0.000000143 24 6 0.000000157 -0.000000099 -0.000001305 25 6 -0.000000637 0.000000056 0.000005736 26 6 0.000000264 -0.000000971 -0.000001507 27 6 -0.000000146 0.000001724 -0.000000752 28 6 0.000000131 -0.000000050 -0.000001138 29 6 -0.000000311 0.000002673 -0.000000437 30 6 -0.000000140 0.000001794 -0.000000620 31 6 -0.000000266 0.000002767 -0.000000284 32 1 0.000000459 -0.000001645 -0.000002348 33 1 0.000000034 -0.000001676 0.000001582 34 1 0.000000250 -0.000002930 0.000001014 35 1 0.000000020 0.000002280 -0.000002752 36 1 0.000000170 0.000001551 -0.000003257 37 1 0.000000412 0.000000742 -0.000004565 38 1 -0.000000422 0.000001648 0.000001978 39 1 -0.000000447 0.000002997 0.000000709 40 1 0.000000375 -0.000002211 -0.000000882 41 1 -0.000000486 0.000003429 0.000000587 42 1 0.000000027 -0.000003665 0.000003885 43 1 0.000000731 -0.000003884 -0.000002351 44 1 -0.000000884 0.000001099 0.000006772 45 1 0.000000512 -0.000002378 -0.000001953 46 1 -0.000000230 0.000002411 -0.000000602 47 1 0.000000245 -0.000000731 -0.000001330 48 1 -0.000000506 0.000004090 0.000000008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006772 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000041 RMS 0.000000007 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 104 DE= -7.37D-11 DEPred=-6.16D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 3.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00033 0.00237 0.00269 0.00306 0.00534 Eigenvalues --- 0.00707 0.00963 0.01408 0.01441 0.01481 Eigenvalues --- 0.01743 0.01772 0.01969 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02133 Eigenvalues --- 0.02146 0.02154 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02272 0.02404 Eigenvalues --- 0.02445 0.02694 0.02932 0.03788 0.04680 Eigenvalues --- 0.04816 0.04937 0.05343 0.05504 0.05617 Eigenvalues --- 0.05624 0.05851 0.05960 0.06614 0.07284 Eigenvalues --- 0.07927 0.08289 0.08412 0.09417 0.12528 Eigenvalues --- 0.14195 0.14718 0.15701 0.15987 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16017 0.16051 Eigenvalues --- 0.16063 0.16106 0.16150 0.16406 0.17317 Eigenvalues --- 0.17754 0.18902 0.19352 0.20285 0.21982 Eigenvalues --- 0.22456 0.22747 0.23047 0.24000 0.24043 Eigenvalues --- 0.24275 0.24431 0.24927 0.24990 0.25066 Eigenvalues --- 0.25131 0.25632 0.25817 0.26154 0.26537 Eigenvalues --- 0.27845 0.28597 0.28819 0.29052 0.30669 Eigenvalues --- 0.31333 0.31783 0.32980 0.34408 0.34446 Eigenvalues --- 0.34563 0.34685 0.34750 0.34866 0.35184 Eigenvalues --- 0.35349 0.35437 0.35474 0.35540 0.35624 Eigenvalues --- 0.35677 0.35699 0.35751 0.35987 0.36170 Eigenvalues --- 0.36236 0.40824 0.41219 0.41465 0.41859 Eigenvalues --- 0.42396 0.42740 0.44176 0.44433 0.45428 Eigenvalues --- 0.45713 0.46265 0.46399 0.46887 0.47143 Eigenvalues --- 0.47215 0.48428 0.49011 0.49522 0.50847 Eigenvalues --- 0.51259 0.53129 0.53701 0.55552 0.59588 Eigenvalues --- 0.62056 0.63551 1.25729 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.25396268D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.89660 0.10340 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 -0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 -0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 -0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 -0.00000 -0.00000 0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 -0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 -0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 0.00000 -0.00000 0.00000 0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 0.00000 -0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 -0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 -0.00000 0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 0.00000 0.00000 1.88943 A36 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3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-9.012230D-14 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571632 2 9 0 -3.577952 -1.141533 1.742136 3 9 0 -7.049223 -1.128227 -1.422031 4 8 0 -0.882561 0.275585 -1.278996 5 7 0 -2.123225 2.064601 0.713494 6 7 0 1.551768 -1.020310 0.239906 7 7 0 -1.800101 2.771368 -0.406076 8 7 0 -3.448397 3.818611 0.736222 9 7 0 8.669032 0.995239 -1.657405 10 6 0 -1.573941 -0.217077 -0.145679 11 6 0 -0.893069 -1.575054 0.259510 12 6 0 -1.444154 0.809581 1.015620 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545986 -0.933345 15 6 0 0.480079 -1.401028 0.869803 16 6 0 -3.987632 -0.912017 0.464218 17 6 0 -3.547643 -0.258110 -1.777351 18 6 0 2.666312 -0.991905 1.061877 19 6 0 -5.326999 -1.141928 0.182982 20 6 0 -4.884461 -0.474665 -2.111951 21 6 0 -3.106105 2.705554 1.374905 22 6 0 2.426610 -1.372703 2.361095 23 6 0 -5.751807 -0.913175 -1.120125 24 6 0 3.961478 -0.571614 0.496732 25 6 0 -2.626074 3.808181 -0.345806 26 6 0 5.140295 -0.573742 1.265526 27 6 0 4.034169 -0.154708 -0.844846 28 6 0 6.350456 -0.172447 0.718021 29 6 0 5.239573 0.248560 -1.403875 30 6 0 6.409264 0.243003 -0.624704 31 6 0 7.655320 0.657665 -1.194233 32 1 0 -1.532359 -2.017113 1.027982 33 1 0 -0.385849 1.023952 1.176975 34 1 0 -1.875801 0.421027 1.936865 35 1 0 -0.169073 -2.144318 -1.712794 36 1 0 -1.810878 -2.717464 -1.355355 37 1 0 -0.414379 -3.507622 -0.605144 38 1 0 -1.073539 1.232827 -1.346120 39 1 0 -2.850974 0.076230 -2.536225 40 1 0 -6.007231 -1.485307 0.952569 41 1 0 -5.250235 -0.309639 -3.118748 42 1 0 -3.528018 2.336158 2.298738 43 1 0 3.116161 -1.435534 3.189722 44 1 0 -2.627401 4.577369 -1.105637 45 1 0 5.118947 -0.893874 2.301309 46 1 0 3.130192 -0.150675 -1.441452 47 1 0 7.251164 -0.179624 1.321757 48 1 0 5.281564 0.568409 -2.439287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154159 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148391 4.821466 7 N 6.012495 4.804828 6.617574 2.798714 1.362852 8 N 7.242317 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888418 15.862789 9.586137 11.101239 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741719 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092607 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043643 3.893274 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188230 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190487 5.228352 6.634774 25 C 7.157128 5.455753 6.714956 4.048446 2.101200 26 C 4.722808 8.749707 12.494589 6.593234 7.747536 27 C 5.000042 8.100043 11.141027 4.954581 6.728095 28 C 6.100675 10.028022 13.603115 7.517004 8.763999 29 C 6.319860 9.464592 12.365694 6.123467 7.873503 30 C 6.794617 10.356803 13.551638 7.321193 8.826798 31 C 8.221954 11.749289 14.814348 8.546847 10.061751 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335416 3.898494 7.469087 2.615066 2.077556 34 H 3.494961 2.318799 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898790 5.474521 3.134637 5.219755 37 H 3.803976 4.595247 7.095772 3.871166 5.975670 38 H 5.272430 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952773 3.522305 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235956 6.770068 44 H 8.088951 6.459040 7.225402 4.645413 3.142838 45 H 4.451578 8.718376 12.727237 7.085501 7.982656 46 H 4.934780 7.491077 10.226264 4.038598 6.095050 47 H 6.796706 10.879878 14.592097 8.551527 9.658452 48 H 7.142981 9.944810 12.488463 6.279209 8.185934 6 7 8 9 10 6 N 0.000000 7 N 5.101876 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692203 12.670161 0.000000 10 C 3.250218 3.008282 4.536311 10.424660 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595245 2.448780 3.626198 10.462126 1.555470 13 C 4.699196 3.474892 4.472069 11.876739 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769025 12.974207 2.584728 17 C 5.536630 3.756599 4.790360 12.281386 2.561159 18 C 1.385153 6.022122 7.786963 6.883015 4.476415 19 C 6.880078 5.300933 5.333120 14.277374 3.879280 20 C 6.874155 4.791661 5.348513 13.640543 3.859031 21 C 6.071743 2.209496 1.328148 12.279004 3.633384 22 C 2.321416 6.534191 8.006602 7.792517 4.860431 23 C 7.429897 5.449926 5.580458 14.556487 4.346108 24 C 2.464546 6.722082 8.616130 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713768 4.165302 26 C 3.758835 7.883724 9.661188 4.843265 6.870202 27 C 2.843988 6.541648 8.618343 4.844026 5.651869 28 C 4.896414 8.738491 10.580473 3.518798 7.971452 29 C 4.232251 7.544347 9.633592 3.518949 6.944339 30 C 5.093013 8.592677 10.574052 2.595936 8.010787 31 C 6.490432 9.720799 11.705160 1.164516 9.329733 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968411 2.749477 4.169363 9.488172 2.168208 34 H 4.087219 3.319520 3.931690 11.155358 2.198928 35 H 2.835088 5.341511 7.232439 9.379338 2.853728 36 H 4.090548 5.570325 7.055242 11.122227 2.787721 37 H 3.281244 6.433162 8.042277 10.192712 3.519002 38 H 3.805830 1.943884 4.081958 9.750439 1.947738 39 H 5.319157 3.592441 5.007119 11.589972 2.726087 40 H 7.606746 6.137194 5.892876 15.111512 4.740107 41 H 7.619243 5.362333 5.928732 14.056466 4.728937 42 H 6.427199 3.239001 2.155334 12.892524 4.038886 43 H 3.364692 7.402529 8.758946 7.761293 5.882737 44 H 7.114067 2.106050 2.154574 11.863621 5.001801 45 H 4.121909 8.284755 9.902344 5.642984 7.158251 46 H 2.464681 5.823927 7.985946 5.660257 4.879786 47 H 5.861763 9.675700 11.437192 3.502294 8.946354 48 H 4.859371 7.690056 9.841743 3.502637 7.271560 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642789 6.244139 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603374 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732830 8.383657 6.650038 4.749590 27 C 5.245442 5.865425 7.108903 5.409908 4.138223 28 C 7.392306 7.861863 9.489779 7.729411 5.999481 29 C 6.610727 7.130281 8.379837 6.687449 5.526620 30 C 7.577020 8.042876 9.495496 7.752637 6.331795 31 C 8.953958 9.365200 10.796293 9.062244 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536347 4.482859 5.100822 7.351648 7.021397 45 H 6.385710 6.901381 8.648659 6.959653 4.881138 46 H 4.594427 5.280524 6.270738 4.645631 3.732075 47 H 8.330914 8.756758 10.470227 8.705885 6.895192 48 H 7.071353 7.565040 8.629143 7.012053 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349136 6.862214 4.599584 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311257 9.223083 25 C 4.978980 4.408325 7.282290 5.663762 5.153868 26 C 9.169273 9.210808 2.517325 10.538452 10.578889 27 C 8.163116 7.639643 2.491490 9.469029 9.013873 28 C 10.367615 10.208163 3.789811 11.729839 11.589799 29 C 9.485674 8.809731 3.773640 10.775157 10.174502 30 C 10.517379 10.035921 4.287102 11.845264 11.413815 31 C 11.864767 11.255446 5.718507 13.178614 12.624203 32 H 2.750896 3.876255 4.322157 3.984880 4.845091 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585961 5.018163 36 H 3.362847 3.040206 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608112 38 H 4.045937 2.920623 4.973366 5.105833 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831678 7.139716 4.450824 5.403225 43 H 7.626685 8.394309 2.219661 8.967365 9.645774 44 H 5.869244 4.967887 7.983628 6.454358 5.624059 45 H 9.290049 9.599451 2.749768 10.661456 10.941699 46 H 7.407742 6.687141 2.681326 8.668648 8.049174 47 H 11.295234 11.234984 4.663498 12.666216 12.615498 48 H 9.825477 8.892480 4.640288 11.060885 10.224638 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839754 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955395 0.000000 26 C 8.875182 3.033594 11.155466 1.407359 9.061684 27 C 8.005742 3.787586 9.819184 1.406742 7.766104 28 C 9.906611 4.420053 12.263451 2.432184 9.877005 29 C 9.132840 4.971544 11.056245 2.432801 8.698207 30 C 10.030196 5.233262 12.225949 2.812984 9.717284 31 C 11.251782 6.640946 13.499040 4.244404 10.786688 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880209 6.150010 4.680579 3.884507 34 H 2.654903 4.680618 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653403 37 H 7.054753 4.629003 5.956886 5.383530 7.647210 38 H 3.701922 5.725668 5.151949 5.657164 3.169139 39 H 4.719680 7.344115 3.376254 7.485187 4.333125 40 H 5.114511 8.551392 2.165327 10.020868 6.413971 41 H 5.820791 9.491720 2.147166 9.899292 5.615324 42 H 1.080709 7.015492 5.214597 8.233767 3.158159 43 H 7.691474 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541933 6.317293 8.514279 1.081201 45 H 9.025829 2.735239 11.396485 2.167969 9.439380 46 H 7.414939 4.055582 8.920457 2.150531 7.071604 47 H 10.751749 5.077399 13.250590 3.414141 10.781613 48 H 9.458776 5.912897 11.210288 3.415039 8.798268 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753150 5.001356 6.857100 6.237579 7.073153 34 H 7.117996 6.557220 8.337212 7.862496 8.673848 35 H 6.287009 4.730658 7.231970 5.922393 7.082214 36 H 7.731971 6.402571 8.796782 7.649086 8.767495 37 H 6.554499 5.575757 7.657490 6.834767 7.786506 38 H 6.978260 5.316504 7.832700 6.389640 7.582384 39 H 8.873339 7.093609 9.763107 8.171221 9.456941 40 H 11.189112 10.287416 12.429443 11.621090 12.635039 41 H 11.280724 9.560063 12.219479 10.643704 11.936063 42 H 9.201885 8.559977 10.313875 9.743616 10.567752 43 H 2.922726 4.331396 4.262083 5.333496 5.311484 44 H 9.617352 8.175395 10.319322 8.984253 10.033910 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391496 3.253423 0.000000 34 H 10.035041 2.624604 1.777895 0.000000 35 H 8.327133 3.063753 4.293680 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100367 2.477619 4.869489 4.902229 1.773601 38 H 8.749107 4.050800 2.623462 3.475720 3.515340 39 H 10.607602 4.338709 4.556628 4.591119 3.577913 40 H 13.995228 4.506993 6.160087 4.655283 6.451554 41 H 13.084067 5.825242 6.625251 6.122083 5.582201 42 H 11.835761 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729091 5.471395 5.943887 44 H 11.004830 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936747 7.126591 6.755723 46 H 4.603403 5.596524 4.538552 6.066287 3.864374 47 H 2.682276 8.978471 7.732628 9.167368 8.253995 48 H 2.681948 8.070715 6.738282 8.390490 6.131568 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744476 2.431736 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379826 4.749975 43 H 6.824719 5.582049 6.726634 8.407056 9.393807 44 H 7.344635 8.397323 3.695711 4.728300 7.239855 45 H 8.044822 6.774721 7.494897 9.373499 11.223223 46 H 5.568662 4.953028 4.426570 6.084764 9.539659 47 H 9.784078 8.576075 8.855127 10.816777 13.327646 48 H 7.891426 7.240295 6.482577 8.147994 11.964922 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538549 7.691855 0.000000 44 H 5.900400 4.174195 9.359146 0.000000 45 H 11.714875 9.230554 2.256950 10.077088 0.000000 46 H 8.548108 8.031508 4.806125 7.457684 4.302994 47 H 13.267252 11.111904 4.707956 11.229750 2.452758 48 H 10.590158 10.157882 6.355352 8.966723 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367573891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3038 2467. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1460 407. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 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 0.000000667 -0.000003402 -0.000002411 2 9 0.000000447 -0.000002928 -0.000000818 3 9 -0.000000110 0.000000856 -0.000000231 4 8 -0.000000264 0.000001584 0.000000662 5 7 -0.000000264 -0.000001275 0.000003338 6 7 0.000000126 -0.000000129 -0.000001492 7 7 -0.000000487 0.000000331 0.000004125 8 7 -0.000000466 -0.000001584 0.000005953 9 7 -0.000000470 0.000003529 0.000000042 10 6 -0.000000034 -0.000000082 0.000000082 11 6 0.000000268 -0.000000500 -0.000001849 12 6 0.000000067 -0.000001677 0.000001472 13 6 -0.000000050 0.000000174 -0.000000004 14 6 0.000000213 0.000001138 -0.000003188 15 6 0.000000394 -0.000001113 -0.000001898 16 6 0.000000240 -0.000001225 -0.000000493 17 6 -0.000000239 0.000001861 0.000000427 18 6 0.000000284 -0.000001051 -0.000001718 19 6 0.000000199 -0.000001074 -0.000000503 20 6 -0.000000275 0.000002131 0.000000284 21 6 -0.000000225 -0.000002346 0.000004350 22 6 0.000000594 -0.000002868 -0.000002109 23 6 -0.000000063 0.000000636 -0.000000141 24 6 0.000000163 -0.000000100 -0.000001319 25 6 -0.000000576 0.000000039 0.000005687 26 6 0.000000302 -0.000000934 -0.000001489 27 6 -0.000000117 0.000001709 -0.000000798 28 6 0.000000131 -0.000000002 -0.000001188 29 6 -0.000000259 0.000002636 -0.000000404 30 6 -0.000000188 0.000001779 -0.000000614 31 6 -0.000000267 0.000002757 -0.000000284 32 1 0.000000470 -0.000001643 -0.000002359 33 1 0.000000035 -0.000001667 0.000001584 34 1 0.000000249 -0.000002922 0.000001009 35 1 0.000000019 0.000002277 -0.000002753 36 1 0.000000174 0.000001550 -0.000003258 37 1 0.000000413 0.000000739 -0.000004568 38 1 -0.000000425 0.000001648 0.000001985 39 1 -0.000000456 0.000002999 0.000000710 40 1 0.000000366 -0.000002215 -0.000000881 41 1 -0.000000495 0.000003432 0.000000582 42 1 0.000000038 -0.000003658 0.000003859 43 1 0.000000753 -0.000003884 -0.000002328 44 1 -0.000000885 0.000001089 0.000006791 45 1 0.000000501 -0.000002356 -0.000001931 46 1 -0.000000229 0.000002385 -0.000000603 47 1 0.000000234 -0.000000705 -0.000001322 48 1 -0.000000504 0.000004064 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006791 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000041 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 105 Trust test= 0.00D+00 RLast= 3.69D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00016 0.00238 0.00274 0.00337 0.00536 Eigenvalues --- 0.00700 0.00959 0.01409 0.01441 0.01471 Eigenvalues --- 0.01751 0.01779 0.01968 0.02008 0.02031 Eigenvalues --- 0.02081 0.02089 0.02106 0.02126 0.02132 Eigenvalues --- 0.02147 0.02154 0.02162 0.02168 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02273 0.02407 Eigenvalues --- 0.02445 0.02709 0.02902 0.03789 0.04784 Eigenvalues --- 0.04898 0.05144 0.05369 0.05506 0.05624 Eigenvalues --- 0.05665 0.05904 0.05931 0.06621 0.07347 Eigenvalues --- 0.07967 0.08231 0.08419 0.09422 0.12540 Eigenvalues --- 0.14264 0.14876 0.15854 0.15989 0.16002 Eigenvalues --- 0.16003 0.16004 0.16008 0.16018 0.16051 Eigenvalues --- 0.16067 0.16110 0.16150 0.16471 0.17365 Eigenvalues --- 0.17647 0.18838 0.19577 0.20166 0.22002 Eigenvalues --- 0.22449 0.22743 0.23121 0.24002 0.24073 Eigenvalues --- 0.24291 0.24434 0.24927 0.24993 0.25069 Eigenvalues --- 0.25175 0.25629 0.25815 0.26182 0.26556 Eigenvalues --- 0.27842 0.28657 0.28774 0.29147 0.30624 Eigenvalues --- 0.31768 0.31972 0.33313 0.34427 0.34454 Eigenvalues --- 0.34564 0.34624 0.34760 0.34907 0.35180 Eigenvalues --- 0.35432 0.35457 0.35492 0.35540 0.35630 Eigenvalues --- 0.35681 0.35725 0.35788 0.35990 0.36249 Eigenvalues --- 0.36265 0.40835 0.41211 0.41497 0.41949 Eigenvalues --- 0.42447 0.42732 0.43958 0.44703 0.45524 Eigenvalues --- 0.45743 0.46306 0.46437 0.46891 0.47145 Eigenvalues --- 0.47241 0.48283 0.48973 0.49636 0.51199 Eigenvalues --- 0.51405 0.53245 0.53730 0.55392 0.59808 Eigenvalues --- 0.62432 0.63846 1.25901 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.62255184D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.05538 0.94462 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 -0.00000 0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 -3.14075 D115 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.219370D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571632 2 9 0 -3.577952 -1.141534 1.742136 3 9 0 -7.049223 -1.128226 -1.422031 4 8 0 -0.882561 0.275586 -1.278996 5 7 0 -2.123225 2.064601 0.713494 6 7 0 1.551768 -1.020310 0.239906 7 7 0 -1.800101 2.771368 -0.406076 8 7 0 -3.448397 3.818611 0.736222 9 7 0 8.669032 0.995239 -1.657405 10 6 0 -1.573941 -0.217077 -0.145679 11 6 0 -0.893069 -1.575054 0.259510 12 6 0 -1.444154 0.809581 1.015620 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545985 -0.933345 15 6 0 0.480079 -1.401028 0.869803 16 6 0 -3.987632 -0.912017 0.464218 17 6 0 -3.547643 -0.258109 -1.777351 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326999 -1.141929 0.182982 20 6 0 -4.884461 -0.474665 -2.111951 21 6 0 -3.106105 2.705554 1.374906 22 6 0 2.426610 -1.372703 2.361095 23 6 0 -5.751807 -0.913174 -1.120125 24 6 0 3.961478 -0.571614 0.496732 25 6 0 -2.626074 3.808181 -0.345805 26 6 0 5.140294 -0.573740 1.265527 27 6 0 4.034170 -0.154710 -0.844846 28 6 0 6.350456 -0.172446 0.718022 29 6 0 5.239573 0.248558 -1.403876 30 6 0 6.409264 0.243003 -0.624704 31 6 0 7.655320 0.657665 -1.194233 32 1 0 -1.532359 -2.017113 1.027982 33 1 0 -0.385849 1.023952 1.176975 34 1 0 -1.875802 0.421026 1.936865 35 1 0 -0.169073 -2.144318 -1.712794 36 1 0 -1.810878 -2.717464 -1.355356 37 1 0 -0.414379 -3.507622 -0.605145 38 1 0 -1.073539 1.232827 -1.346119 39 1 0 -2.850974 0.076230 -2.536224 40 1 0 -6.007231 -1.485307 0.952569 41 1 0 -5.250235 -0.309638 -3.118748 42 1 0 -3.528018 2.336157 2.298739 43 1 0 3.116161 -1.435535 3.189721 44 1 0 -2.627401 4.577369 -1.105636 45 1 0 5.118947 -0.893871 2.301310 46 1 0 3.130193 -0.150678 -1.441454 47 1 0 7.251163 -0.179621 1.321758 48 1 0 5.281565 0.568406 -2.439289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154159 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148391 4.821466 7 N 6.012495 4.804828 6.617574 2.798714 1.362852 8 N 7.242317 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888418 15.862789 9.586137 11.101240 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741718 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092607 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043643 3.893274 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188230 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190487 5.228352 6.634774 25 C 7.157128 5.455753 6.714956 4.048446 2.101200 26 C 4.722808 8.749707 12.494589 6.593234 7.747535 27 C 5.000042 8.100043 11.141027 4.954582 6.728096 28 C 6.100674 10.028022 13.603115 7.517004 8.763998 29 C 6.319860 9.464592 12.365694 6.123467 7.873504 30 C 6.794617 10.356803 13.551638 7.321193 8.826798 31 C 8.221954 11.749289 14.814348 8.546847 10.061751 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335416 3.898494 7.469087 2.615066 2.077556 34 H 3.494961 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898789 5.474521 3.134637 5.219755 37 H 3.803976 4.595247 7.095772 3.871166 5.975670 38 H 5.272430 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952773 3.522305 6.184251 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235956 6.770068 44 H 8.088950 6.459040 7.225402 4.645413 3.142838 45 H 4.451578 8.718375 12.727237 7.085500 7.982654 46 H 4.934780 7.491078 10.226264 4.038599 6.095052 47 H 6.796706 10.879878 14.592097 8.551527 9.658451 48 H 7.142981 9.944810 12.488463 6.279209 8.185936 6 7 8 9 10 6 N 0.000000 7 N 5.101876 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692203 12.670161 0.000000 10 C 3.250218 3.008282 4.536311 10.424660 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595245 2.448780 3.626198 10.462126 1.555470 13 C 4.699196 3.474892 4.472069 11.876739 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769025 12.974208 2.584728 17 C 5.536630 3.756599 4.790360 12.281386 2.561159 18 C 1.385153 6.022122 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333120 14.277374 3.879280 20 C 6.874155 4.791661 5.348513 13.640543 3.859031 21 C 6.071743 2.209496 1.328148 12.279004 3.633384 22 C 2.321416 6.534191 8.006601 7.792517 4.860431 23 C 7.429897 5.449927 5.580458 14.556487 4.346108 24 C 2.464546 6.722082 8.616129 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713768 4.165302 26 C 3.758835 7.883723 9.661187 4.843265 6.870201 27 C 2.843988 6.541649 8.618345 4.844026 5.651870 28 C 4.896414 8.738490 10.580472 3.518798 7.971451 29 C 4.232251 7.544348 9.633594 3.518949 6.944340 30 C 5.093013 8.592677 10.574052 2.595936 8.010787 31 C 6.490432 9.720799 11.705161 1.164516 9.329733 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968411 2.749477 4.169363 9.488173 2.168208 34 H 4.087219 3.319520 3.931690 11.155359 2.198928 35 H 2.835088 5.341511 7.232439 9.379338 2.853728 36 H 4.090548 5.570326 7.055242 11.122227 2.787721 37 H 3.281244 6.433162 8.042277 10.192712 3.519002 38 H 3.805830 1.943884 4.081958 9.750439 1.947738 39 H 5.319157 3.592441 5.007119 11.589972 2.726087 40 H 7.606746 6.137194 5.892876 15.111512 4.740107 41 H 7.619243 5.362333 5.928731 14.056466 4.728937 42 H 6.427200 3.239001 2.155334 12.892524 4.038886 43 H 3.364692 7.402528 8.758946 7.761293 5.882737 44 H 7.114067 2.106050 2.154574 11.863621 5.001801 45 H 4.121910 8.284753 9.902341 5.642984 7.158251 46 H 2.464681 5.823930 7.985949 5.660257 4.879787 47 H 5.861763 9.675698 11.437190 3.502294 8.946354 48 H 4.859371 7.690058 9.841745 3.502637 7.271561 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642788 6.244139 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603375 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732830 8.383656 6.650039 4.749590 27 C 5.245442 5.865426 7.108904 5.409908 4.138223 28 C 7.392307 7.861863 9.489779 7.729411 5.999481 29 C 6.610727 7.130282 8.379838 6.687449 5.526620 30 C 7.577020 8.042876 9.495496 7.752637 6.331795 31 C 8.953958 9.365200 10.796293 9.062244 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536347 4.482859 5.100822 7.351648 7.021397 45 H 6.385710 6.901380 8.648659 6.959654 4.881138 46 H 4.594427 5.280526 6.270739 4.645630 3.732075 47 H 8.330914 8.756757 10.470227 8.705886 6.895192 48 H 7.071353 7.565042 8.629143 7.012052 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349135 6.862214 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311257 9.223083 25 C 4.978981 4.408325 7.282289 5.663762 5.153868 26 C 9.169273 9.210808 2.517325 10.538452 10.578889 27 C 8.163116 7.639643 2.491490 9.469029 9.013873 28 C 10.367615 10.208163 3.789811 11.729839 11.589799 29 C 9.485674 8.809731 3.773640 10.775158 10.174502 30 C 10.517379 10.035921 4.287102 11.845264 11.413815 31 C 11.864767 11.255446 5.718507 13.178615 12.624203 32 H 2.750897 3.876255 4.322157 3.984880 4.845092 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585961 5.018163 36 H 3.362847 3.040206 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831677 7.139716 4.450824 5.403225 43 H 7.626685 8.394309 2.219661 8.967365 9.645774 44 H 5.869244 4.967887 7.983628 6.454358 5.624059 45 H 9.290049 9.599450 2.749768 10.661455 10.941699 46 H 7.407742 6.687141 2.681326 8.668648 8.049174 47 H 11.295234 11.234984 4.663498 12.666216 12.615498 48 H 9.825478 8.892480 4.640288 11.060885 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839754 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955395 0.000000 26 C 8.875181 3.033594 11.155466 1.407359 9.061683 27 C 8.005743 3.787586 9.819184 1.406742 7.766105 28 C 9.906610 4.420053 12.263451 2.432184 9.877003 29 C 9.132842 4.971544 11.056246 2.432801 8.698208 30 C 10.030196 5.233262 12.225949 2.812984 9.717284 31 C 11.251782 6.640946 13.499040 4.244404 10.786688 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880209 6.150010 4.680579 3.884507 34 H 2.654903 4.680618 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653403 37 H 7.054753 4.629003 5.956887 5.383530 7.647210 38 H 3.701922 5.725667 5.151949 5.657164 3.169139 39 H 4.719680 7.344115 3.376254 7.485187 4.333125 40 H 5.114511 8.551392 2.165327 10.020868 6.413971 41 H 5.820791 9.491720 2.147166 9.899292 5.615324 42 H 1.080709 7.015492 5.214597 8.233767 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317293 8.514278 1.081201 45 H 9.025827 2.735239 11.396485 2.167969 9.439378 46 H 7.414941 4.055582 8.920458 2.150531 7.071606 47 H 10.751747 5.077399 13.250590 3.414141 10.781611 48 H 9.458778 5.912897 11.210288 3.415039 8.798271 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753149 5.001357 6.857099 6.237580 7.073153 34 H 7.117995 6.557221 8.337212 7.862497 8.673848 35 H 6.287009 4.730657 7.231970 5.922392 7.082214 36 H 7.731971 6.402571 8.796783 7.649085 8.767494 37 H 6.554500 5.575756 7.657490 6.834766 7.786506 38 H 6.978260 5.316505 7.832699 6.389641 7.582384 39 H 8.873338 7.093609 9.763107 8.171221 9.456941 40 H 11.189112 10.287416 12.429443 11.621090 12.635039 41 H 11.280723 9.560063 12.219479 10.643705 11.936063 42 H 9.201884 8.559978 10.313874 9.743618 10.567752 43 H 2.922726 4.331396 4.262083 5.333496 5.311484 44 H 9.617350 8.175396 10.319321 8.984255 10.033909 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391496 3.253423 0.000000 34 H 10.035042 2.624604 1.777895 0.000000 35 H 8.327133 3.063753 4.293680 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100367 2.477619 4.869489 4.902229 1.773601 38 H 8.749107 4.050800 2.623462 3.475720 3.515340 39 H 10.607602 4.338709 4.556628 4.591119 3.577913 40 H 13.995228 4.506993 6.160087 4.655283 6.451554 41 H 13.084067 5.825242 6.625251 6.122083 5.582201 42 H 11.835762 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729091 5.471395 5.943887 44 H 11.004830 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936746 7.126589 6.755724 46 H 4.603403 5.596524 4.538554 6.066289 3.864372 47 H 2.682276 8.978471 7.732627 9.167367 8.253996 48 H 2.681948 8.070714 6.738284 8.390491 6.131567 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744476 2.431735 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379826 4.749975 43 H 6.824719 5.582049 6.726633 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044823 6.774723 7.494896 9.373498 11.223223 46 H 5.568661 4.953026 4.426572 6.084765 9.539659 47 H 9.784078 8.576076 8.855126 10.816777 13.327646 48 H 7.891426 7.240294 6.482579 8.147995 11.964922 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691855 0.000000 44 H 5.900400 4.174195 9.359146 0.000000 45 H 11.714875 9.230552 2.256950 10.077085 0.000000 46 H 8.548108 8.031511 4.806125 7.457687 4.302994 47 H 13.267252 11.111903 4.707956 11.229748 2.452758 48 H 10.590158 10.157884 6.355352 8.966725 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367510248 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2539 996. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 735. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2301 2167. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 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 0.000000715 -0.000003388 -0.000002423 2 9 0.000000459 -0.000002917 -0.000000811 3 9 -0.000000048 0.000000860 -0.000000214 4 8 -0.000000268 0.000001583 0.000000643 5 7 -0.000000159 -0.000001317 0.000003247 6 7 0.000000242 -0.000000087 -0.000001560 7 7 -0.000000506 0.000000195 0.000004257 8 7 -0.000000465 -0.000001502 0.000005866 9 7 -0.000000415 0.000003540 0.000000015 10 6 0.000000022 -0.000000032 0.000000102 11 6 0.000000262 -0.000000514 -0.000001888 12 6 0.000000012 -0.000001561 0.000001467 13 6 0.000000014 0.000000177 0.000000021 14 6 0.000000215 0.000001116 -0.000003195 15 6 0.000000285 -0.000001151 -0.000001798 16 6 0.000000157 -0.000001265 -0.000000413 17 6 -0.000000308 0.000001866 0.000000316 18 6 0.000000356 -0.000001073 -0.000001596 19 6 0.000000177 -0.000001057 -0.000000560 20 6 -0.000000313 0.000002104 0.000000323 21 6 -0.000000148 -0.000002358 0.000004287 22 6 0.000000578 -0.000002854 -0.000002187 23 6 -0.000000065 0.000000641 -0.000000153 24 6 0.000000160 -0.000000106 -0.000001306 25 6 -0.000000681 0.000000080 0.000005758 26 6 0.000000257 -0.000000996 -0.000001545 27 6 -0.000000142 0.000001751 -0.000000719 28 6 0.000000129 -0.000000079 -0.000001154 29 6 -0.000000310 0.000002702 -0.000000424 30 6 -0.000000121 0.000001797 -0.000000618 31 6 -0.000000341 0.000002740 -0.000000252 32 1 0.000000456 -0.000001646 -0.000002346 33 1 0.000000035 -0.000001685 0.000001581 34 1 0.000000250 -0.000002937 0.000001017 35 1 0.000000026 0.000002285 -0.000002759 36 1 0.000000163 0.000001551 -0.000003259 37 1 0.000000413 0.000000741 -0.000004563 38 1 -0.000000425 0.000001645 0.000001983 39 1 -0.000000440 0.000002998 0.000000708 40 1 0.000000378 -0.000002210 -0.000000881 41 1 -0.000000481 0.000003427 0.000000592 42 1 0.000000015 -0.000003674 0.000003913 43 1 0.000000723 -0.000003881 -0.000002362 44 1 -0.000000883 0.000001092 0.000006777 45 1 0.000000516 -0.000002389 -0.000001956 46 1 -0.000000230 0.000002425 -0.000000604 47 1 0.000000242 -0.000000740 -0.000001340 48 1 -0.000000506 0.000004102 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000001851 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 0.000000032 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 106 DE= 5.46D-12 DEPred=-1.22D-12 R=-4.48D+00 Trust test=-4.48D+00 RLast= 3.40D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00035 0.00239 0.00276 0.00320 0.00520 Eigenvalues --- 0.00695 0.00954 0.01385 0.01445 0.01479 Eigenvalues --- 0.01724 0.01763 0.01967 0.02009 0.02031 Eigenvalues --- 0.02081 0.02089 0.02105 0.02125 0.02134 Eigenvalues --- 0.02146 0.02153 0.02162 0.02169 0.02191 Eigenvalues --- 0.02201 0.02228 0.02236 0.02273 0.02405 Eigenvalues --- 0.02445 0.02678 0.02887 0.03785 0.04510 Eigenvalues --- 0.04768 0.04905 0.05305 0.05502 0.05534 Eigenvalues --- 0.05624 0.05831 0.05959 0.06609 0.07263 Eigenvalues --- 0.07889 0.08215 0.08410 0.09414 0.12411 Eigenvalues --- 0.13995 0.14632 0.15574 0.15983 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16017 0.16051 Eigenvalues --- 0.16058 0.16106 0.16134 0.16391 0.17285 Eigenvalues --- 0.17638 0.18651 0.19207 0.20087 0.21955 Eigenvalues --- 0.22440 0.22721 0.22983 0.23988 0.24008 Eigenvalues --- 0.24213 0.24406 0.24929 0.24989 0.25037 Eigenvalues --- 0.25114 0.25622 0.25811 0.26163 0.26535 Eigenvalues --- 0.27749 0.28410 0.28710 0.29027 0.30546 Eigenvalues --- 0.30985 0.31745 0.33252 0.34366 0.34437 Eigenvalues --- 0.34545 0.34592 0.34745 0.34872 0.35177 Eigenvalues --- 0.35284 0.35436 0.35471 0.35540 0.35620 Eigenvalues --- 0.35665 0.35685 0.35726 0.35987 0.36179 Eigenvalues --- 0.36241 0.40724 0.41179 0.41438 0.41802 Eigenvalues --- 0.42387 0.42677 0.43948 0.44339 0.45413 Eigenvalues --- 0.45606 0.46204 0.46402 0.46802 0.47141 Eigenvalues --- 0.47189 0.48202 0.48972 0.49226 0.50776 Eigenvalues --- 0.51262 0.53202 0.53694 0.55406 0.59753 Eigenvalues --- 0.61794 0.63808 1.25566 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-2.75913377D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56621 0.43379 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 -0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 -0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 -0.00000 0.00000 -0.00000 2.65593 R50 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0.00184 D80 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D81 -0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D82 -3.14132 0.00000 0.00000 -0.00000 -0.00000 -3.14132 D83 3.13295 -0.00000 -0.00000 0.00000 0.00000 3.13295 D84 -0.00728 -0.00000 -0.00000 0.00000 0.00000 -0.00728 D85 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D87 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D88 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09576 0.00000 0.00000 -0.00000 0.00000 -3.09576 D90 0.04634 0.00000 0.00000 0.00000 0.00000 0.04634 D91 0.04695 0.00000 0.00000 0.00000 0.00000 0.04695 D92 -3.09414 0.00000 0.00000 0.00000 0.00000 -3.09414 D93 -3.14133 -0.00000 -0.00000 0.00000 0.00000 -3.14133 D94 0.00171 -0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 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3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 0.00000 0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.021878D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778966 2.571631 2 9 0 -3.577952 -1.141533 1.742136 3 9 0 -7.049224 -1.128224 -1.422029 4 8 0 -0.882561 0.275583 -1.278998 5 7 0 -2.123223 2.064601 0.713492 6 7 0 1.551768 -1.020311 0.239906 7 7 0 -1.800099 2.771367 -0.406078 8 7 0 -3.448393 3.818612 0.736220 9 7 0 8.669031 0.995246 -1.657403 10 6 0 -1.573941 -0.217079 -0.145679 11 6 0 -0.893070 -1.575055 0.259510 12 6 0 -1.444153 0.809580 1.015618 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545987 -0.933345 15 6 0 0.480079 -1.401029 0.869803 16 6 0 -3.987632 -0.912016 0.464218 17 6 0 -3.547644 -0.258110 -1.777350 18 6 0 2.666311 -0.991907 1.061876 19 6 0 -5.327000 -1.141927 0.182984 20 6 0 -4.884462 -0.474665 -2.111950 21 6 0 -3.106101 2.705555 1.374904 22 6 0 2.426610 -1.372706 2.361094 23 6 0 -5.751808 -0.913173 -1.120124 24 6 0 3.961477 -0.571615 0.496732 25 6 0 -2.626071 3.808181 -0.345808 26 6 0 5.140294 -0.573742 1.265527 27 6 0 4.034168 -0.154708 -0.844845 28 6 0 6.350455 -0.172445 0.718022 29 6 0 5.239572 0.248562 -1.403874 30 6 0 6.409263 0.243006 -0.624703 31 6 0 7.655319 0.657670 -1.194231 32 1 0 -1.532360 -2.017114 1.027982 33 1 0 -0.385848 1.023950 1.176973 34 1 0 -1.875800 0.421027 1.936864 35 1 0 -0.169073 -2.144320 -1.712794 36 1 0 -1.810879 -2.717465 -1.355356 37 1 0 -0.414380 -3.507623 -0.605144 38 1 0 -1.073539 1.232825 -1.346121 39 1 0 -2.850974 0.076229 -2.536225 40 1 0 -6.007232 -1.485305 0.952571 41 1 0 -5.250237 -0.309638 -3.118747 42 1 0 -3.528015 2.336159 2.298737 43 1 0 3.116161 -1.435538 3.189721 44 1 0 -2.627397 4.577368 -1.105639 45 1 0 5.118947 -0.893874 2.301310 46 1 0 3.130191 -0.150675 -1.441452 47 1 0 7.251163 -0.179622 1.321758 48 1 0 5.281563 0.568412 -2.439286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154161 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760750 3.148391 4.821464 7 N 6.012497 4.804828 6.617574 2.798714 1.362852 8 N 7.242318 5.062775 6.488082 4.816394 2.198443 9 N 9.384058 12.888416 15.862789 9.586136 11.101234 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741720 2.981236 6.412023 2.421942 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092607 6.409383 2.843402 5.066938 15 C 1.766359 4.158836 7.875108 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282990 10.028958 4.436295 5.692385 19 C 6.574146 2.343101 2.354211 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043645 3.893275 6.170002 4.229904 1.346974 22 C 1.723820 6.040804 10.206039 5.188231 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662821 11.190487 5.228352 6.634771 25 C 7.157129 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749706 12.494589 6.593234 7.747533 27 C 5.000042 8.100042 11.141027 4.954580 6.728091 28 C 6.100675 10.028021 13.603115 7.517003 8.763995 29 C 6.319860 9.464590 12.365694 6.123466 7.873499 30 C 6.794617 10.356801 13.551638 7.321192 8.826794 31 C 8.221954 11.749287 14.814348 8.546845 10.061746 32 H 2.777719 2.336901 6.101514 3.316753 4.136232 33 H 3.335417 3.898494 7.469087 2.615066 2.077556 34 H 3.494962 2.318799 6.359769 3.368894 2.063781 35 H 4.400180 4.956065 6.960853 2.559917 5.236467 36 H 4.789076 3.898791 5.474522 3.134636 5.219755 37 H 3.803975 4.595247 7.095773 3.871166 5.975670 38 H 5.272431 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952774 3.522306 6.184252 4.903528 2.135459 43 H 2.455541 6.855150 11.166814 6.235957 6.770068 44 H 8.088952 6.459041 7.225403 4.645413 3.142838 45 H 4.451578 8.718375 12.727237 7.085501 7.982653 46 H 4.934780 7.491076 10.226264 4.038597 6.095047 47 H 6.796706 10.879877 14.592097 8.551527 9.658449 48 H 7.142981 9.944808 12.488463 6.279207 8.185930 6 7 8 9 10 6 N 0.000000 7 N 5.101875 0.000000 8 N 6.975895 2.262398 0.000000 9 N 7.636601 10.692198 12.670154 0.000000 10 C 3.250217 3.008282 4.536311 10.424658 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595243 2.448780 3.626198 10.462122 1.555470 13 C 4.699196 3.474893 4.472069 11.876738 1.542523 14 C 3.052671 5.432981 7.086317 10.152020 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544997 4.371502 4.769026 12.974206 2.584728 17 C 5.536630 3.756599 4.790361 12.281385 2.561159 18 C 1.385154 6.022121 7.786961 6.883015 4.476415 19 C 6.880078 5.300933 5.333121 14.277373 3.879280 20 C 6.874155 4.791661 5.348513 13.640543 3.859031 21 C 6.071742 2.209496 1.328148 12.278997 3.633384 22 C 2.321416 6.534191 8.006601 7.792517 4.860432 23 C 7.429897 5.449926 5.580459 14.556487 4.346108 24 C 2.464546 6.722080 8.616126 5.408919 5.583838 25 C 6.411842 1.326968 1.359084 11.713761 4.165302 26 C 3.758835 7.883722 9.661184 4.843265 6.870201 27 C 2.843988 6.541644 8.618339 4.844026 5.651868 28 C 4.896414 8.738487 10.580468 3.518798 7.971451 29 C 4.232251 7.544342 9.633587 3.518949 6.944338 30 C 5.093013 8.592673 10.574046 2.595936 8.010786 31 C 6.490432 9.720793 11.705154 1.164516 9.329731 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968409 2.749477 4.169362 9.488168 2.168208 34 H 4.087217 3.319520 3.931690 11.155355 2.198928 35 H 2.835089 5.341510 7.232439 9.379340 2.853728 36 H 4.090548 5.570325 7.055243 11.122228 2.787721 37 H 3.281245 6.433161 8.042277 10.192715 3.519002 38 H 3.805829 1.943883 4.081958 9.750436 1.947738 39 H 5.319157 3.592441 5.007119 11.589971 2.726087 40 H 7.606746 6.137194 5.892877 15.111511 4.740107 41 H 7.619243 5.362333 5.928732 14.056466 4.728937 42 H 6.427198 3.239001 2.155334 12.892517 4.038886 43 H 3.364692 7.402529 8.758946 7.761293 5.882737 44 H 7.114065 2.106050 2.154574 11.863614 5.001801 45 H 4.121910 8.284753 9.902340 5.642984 7.158251 46 H 2.464681 5.823924 7.985942 5.660257 4.879785 47 H 5.861763 9.675696 11.437186 3.502294 8.946353 48 H 4.859371 7.690051 9.841737 3.502637 7.271559 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488141 5.952537 4.305198 2.232462 19 C 4.455692 4.424721 2.458307 4.852932 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642788 6.244139 4.770300 2.452292 23 C 5.093998 5.107363 2.803640 5.200571 6.560047 24 C 4.962841 5.603372 7.088690 5.365094 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198078 6.732828 8.383656 6.650039 4.749590 27 C 5.245442 5.865423 7.108903 5.409909 4.138223 28 C 7.392307 7.861861 9.489778 7.729412 5.999481 29 C 6.610727 7.130278 8.379837 6.687450 5.526620 30 C 7.577020 8.042873 9.495495 7.752638 6.331795 31 C 8.953958 9.365196 10.796292 9.062246 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593204 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622499 6.488386 41 H 5.656749 5.729913 3.432546 5.424410 7.066554 42 H 5.137994 2.884323 3.975814 6.451920 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385710 6.901379 8.648659 6.959654 4.881139 46 H 4.594427 5.280522 6.270738 4.645632 3.732075 47 H 8.330914 8.756755 10.470226 8.705886 6.895193 48 H 7.071353 7.565037 8.629142 7.012054 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349136 6.862213 4.599585 5.043265 22 C 6.704690 7.352602 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311256 9.223083 25 C 4.978981 4.408325 7.282288 5.663762 5.153868 26 C 9.169272 9.210808 2.517325 10.538452 10.578889 27 C 8.163115 7.639642 2.491490 9.469029 9.013873 28 C 10.367614 10.208163 3.789811 11.729838 11.589799 29 C 9.485673 8.809731 3.773640 10.775157 10.174502 30 C 10.517378 10.035921 4.287102 11.845263 11.413815 31 C 11.864766 11.255445 5.718507 13.178614 12.624203 32 H 2.750896 3.876255 4.322157 3.984879 4.845091 33 H 4.150763 4.513165 3.659590 5.485802 5.770649 34 H 2.899228 4.129368 4.836606 4.174889 5.123203 35 H 4.565014 3.869973 4.131133 5.585962 5.018164 36 H 3.362848 3.040207 5.372690 4.148724 3.879368 37 H 4.544099 4.663769 4.312592 5.509219 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831678 7.139715 4.450825 5.403225 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869245 4.967887 7.983627 6.454358 5.624059 45 H 9.290049 9.599451 2.749768 10.661455 10.941699 46 H 7.407741 6.687141 2.681326 8.668647 8.049174 47 H 11.295233 11.234984 4.663498 12.666215 12.615498 48 H 9.825476 8.892480 4.640288 11.060884 10.224638 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130314 8.900368 0.000000 24 C 7.839751 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955392 0.000000 26 C 8.875178 3.033594 11.155466 1.407359 9.061681 27 C 8.005738 3.787586 9.819184 1.406742 7.766100 28 C 9.906606 4.420053 12.263450 2.432184 9.877000 29 C 9.132836 4.971544 11.056245 2.432801 8.698202 30 C 10.030191 5.233262 12.225949 2.812984 9.717278 31 C 11.251776 6.640946 13.499040 4.244404 10.786682 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880209 6.150010 4.680576 3.884507 34 H 2.654903 4.680617 5.113580 6.093696 4.152868 35 H 6.456106 4.891781 5.747513 4.941341 6.583141 36 H 6.208146 5.794540 4.340705 6.430786 6.653403 37 H 7.054753 4.629003 5.956887 5.383531 7.647210 38 H 3.701922 5.725668 5.151949 5.657163 3.169139 39 H 4.719680 7.344116 3.376254 7.485187 4.333125 40 H 5.114512 8.551391 2.165327 10.020867 6.413971 41 H 5.820791 9.491720 2.147166 9.899293 5.615325 42 H 1.080709 7.015492 5.214597 8.233764 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542235 44 H 3.144191 8.541933 6.317293 8.514276 1.081201 45 H 9.025826 2.735239 11.396485 2.167969 9.439377 46 H 7.414935 4.055582 8.920457 2.150531 7.071600 47 H 10.751744 5.077399 13.250590 3.414141 10.781609 48 H 9.458771 5.912897 11.210288 3.415039 8.798263 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753147 5.001352 6.857097 6.237575 7.073149 34 H 7.117993 6.557218 8.337209 7.862493 8.673845 35 H 6.287010 4.730659 7.231971 5.922394 7.082215 36 H 7.731971 6.402572 8.796783 7.649087 8.767496 37 H 6.554501 5.575759 7.657492 6.834769 7.786508 38 H 6.978259 5.316502 7.832698 6.389638 7.582381 39 H 8.873339 7.093609 9.763107 8.171221 9.456941 40 H 11.189111 10.287415 12.429442 11.621089 12.635038 41 H 11.280724 9.560063 12.219479 10.643705 11.936063 42 H 9.201881 8.559973 10.313870 9.743612 10.567747 43 H 2.922726 4.331396 4.262083 5.333496 5.311484 44 H 9.617348 8.175391 10.319317 8.984248 10.033904 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391491 3.253423 0.000000 34 H 10.035038 2.624604 1.777895 0.000000 35 H 8.327134 3.063753 4.293679 4.776393 0.000000 36 H 10.051189 2.499672 4.737256 4.548962 1.775327 37 H 9.100370 2.477619 4.869488 4.902229 1.773601 38 H 8.749104 4.050800 2.623462 3.475720 3.515340 39 H 10.607602 4.338709 4.556628 4.591119 3.577914 40 H 13.995227 4.506993 6.160087 4.655283 6.451555 41 H 13.084067 5.825242 6.625251 6.122083 5.582202 42 H 11.835755 4.954639 3.585172 2.555093 6.888365 43 H 6.648647 5.159466 4.729091 5.471394 5.943887 44 H 11.004823 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936745 7.126589 6.755723 46 H 4.603403 5.596524 4.538549 6.066285 3.864375 47 H 2.682276 8.978472 7.732624 9.167365 8.253996 48 H 2.681948 8.070715 6.738278 8.390486 6.131569 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206396 4.744477 2.431736 0.000000 40 H 4.945110 6.147864 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468390 7.230287 4.530650 5.379826 4.749976 43 H 6.824719 5.582048 6.726634 8.407056 9.393807 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044823 6.774723 7.494897 9.373499 11.223223 46 H 5.568662 4.953030 4.426568 6.084764 9.539658 47 H 9.784079 8.576077 8.855125 10.816777 13.327645 48 H 7.891428 7.240298 6.482575 8.147994 11.964921 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538550 7.691854 0.000000 44 H 5.900400 4.174195 9.359146 0.000000 45 H 11.714876 9.230551 2.256950 10.077085 0.000000 46 H 8.548109 8.031505 4.806125 7.457680 4.302994 47 H 13.267252 11.111900 4.707956 11.229745 2.452758 48 H 10.590158 10.157877 6.355352 8.966717 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368081196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2430 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2431 662. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000003389 -0.000002410 2 9 0.000000436 -0.000002931 -0.000000831 3 9 -0.000000157 0.000000822 -0.000000259 4 8 -0.000000254 0.000001603 0.000000685 5 7 -0.000000308 -0.000001248 0.000003412 6 7 0.000000015 -0.000000222 -0.000001428 7 7 -0.000000433 0.000000497 0.000004045 8 7 -0.000000501 -0.000001688 0.000005981 9 7 -0.000000503 0.000003419 0.000000034 10 6 -0.000000094 -0.000000129 0.000000071 11 6 0.000000297 -0.000000504 -0.000001811 12 6 0.000000118 -0.000001772 0.000001477 13 6 -0.000000105 0.000000193 -0.000000017 14 6 0.000000211 0.000001171 -0.000003177 15 6 0.000000485 -0.000001049 -0.000001979 16 6 0.000000324 -0.000001187 -0.000000559 17 6 -0.000000171 0.000001869 0.000000535 18 6 0.000000218 -0.000001030 -0.000001857 19 6 0.000000223 -0.000001106 -0.000000457 20 6 -0.000000238 0.000002149 0.000000242 21 6 -0.000000305 -0.000002327 0.000004395 22 6 0.000000615 -0.000002859 -0.000002021 23 6 -0.000000072 0.000000635 -0.000000122 24 6 0.000000154 -0.000000074 -0.000001330 25 6 -0.000000520 -0.000000010 0.000005646 26 6 0.000000359 -0.000000924 -0.000001453 27 6 -0.000000108 0.000001745 -0.000000839 28 6 0.000000158 0.000000002 -0.000001241 29 6 -0.000000230 0.000002629 -0.000000376 30 6 -0.000000245 0.000001761 -0.000000603 31 6 -0.000000212 0.000002841 -0.000000289 32 1 0.000000481 -0.000001643 -0.000002374 33 1 0.000000024 -0.000001645 0.000001586 34 1 0.000000250 -0.000002911 0.000000999 35 1 0.000000009 0.000002270 -0.000002745 36 1 0.000000183 0.000001545 -0.000003260 37 1 0.000000417 0.000000738 -0.000004577 38 1 -0.000000423 0.000001654 0.000001978 39 1 -0.000000474 0.000003005 0.000000710 40 1 0.000000355 -0.000002229 -0.000000885 41 1 -0.000000505 0.000003432 0.000000569 42 1 0.000000052 -0.000003659 0.000003824 43 1 0.000000787 -0.000003883 -0.000002287 44 1 -0.000000890 0.000001082 0.000006805 45 1 0.000000489 -0.000002368 -0.000001914 46 1 -0.000000238 0.000002391 -0.000000591 47 1 0.000000231 -0.000000723 -0.000001324 48 1 -0.000000506 0.000004055 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006805 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000071 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 107 DE= -2.27D-12 DEPred=-1.02D-12 R= 2.23D+00 Trust test= 2.23D+00 RLast= 4.76D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00016 0.00201 0.00258 0.00336 0.00527 Eigenvalues --- 0.00704 0.00960 0.01409 0.01453 0.01469 Eigenvalues --- 0.01750 0.01776 0.01980 0.02009 0.02040 Eigenvalues --- 0.02080 0.02090 0.02104 0.02126 0.02132 Eigenvalues --- 0.02145 0.02162 0.02165 0.02168 0.02192 Eigenvalues --- 0.02200 0.02228 0.02237 0.02273 0.02409 Eigenvalues --- 0.02445 0.02672 0.02902 0.03784 0.04715 Eigenvalues --- 0.04896 0.05213 0.05357 0.05505 0.05625 Eigenvalues --- 0.05688 0.05877 0.05939 0.06477 0.07331 Eigenvalues --- 0.07957 0.08203 0.08300 0.09422 0.12567 Eigenvalues --- 0.14435 0.14890 0.15872 0.15990 0.16002 Eigenvalues --- 0.16003 0.16004 0.16008 0.16019 0.16051 Eigenvalues --- 0.16071 0.16113 0.16138 0.16466 0.17606 Eigenvalues --- 0.17810 0.18914 0.19624 0.20160 0.22020 Eigenvalues --- 0.22451 0.22765 0.23119 0.24014 0.24067 Eigenvalues --- 0.24281 0.24424 0.24920 0.24994 0.25068 Eigenvalues --- 0.25204 0.25626 0.25773 0.26197 0.26575 Eigenvalues --- 0.27737 0.28649 0.28776 0.29242 0.30564 Eigenvalues --- 0.31670 0.32033 0.33369 0.34427 0.34448 Eigenvalues --- 0.34566 0.34610 0.34758 0.34903 0.35175 Eigenvalues --- 0.35434 0.35469 0.35512 0.35540 0.35628 Eigenvalues --- 0.35682 0.35717 0.35781 0.35987 0.36265 Eigenvalues --- 0.36292 0.40873 0.41252 0.41510 0.41940 Eigenvalues --- 0.42505 0.42665 0.43785 0.44710 0.45555 Eigenvalues --- 0.45658 0.46308 0.46455 0.46846 0.47142 Eigenvalues --- 0.47238 0.48014 0.48992 0.49576 0.51204 Eigenvalues --- 0.51606 0.53417 0.53746 0.55345 0.59876 Eigenvalues --- 0.62558 0.63924 1.25976 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-1.28795108D-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: 0.41784 0.58216 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90998 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 -0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 0.00000 -0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 -0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 -0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 -0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 0.00000 -0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 -0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 -0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 -0.00000 -0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 -0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 0.00000 -0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14551 0.00000 -0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 -0.00000 0.00000 0.00000 0.00000 2.11001 A29 2.02766 0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 -0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 -0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 -0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 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-3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.876426D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764631 -1.778911 2.571646 2 9 0 -3.577959 -1.141548 1.742126 3 9 0 -7.049207 -1.128254 -1.422066 4 8 0 -0.882558 0.275611 -1.278977 5 7 0 -2.123252 2.064605 0.713514 6 7 0 1.551774 -1.020299 0.239908 7 7 0 -1.800124 2.771384 -0.406048 8 7 0 -3.448448 3.818597 0.736236 9 7 0 8.669055 0.995165 -1.657434 10 6 0 -1.573943 -0.217063 -0.145668 11 6 0 -0.893064 -1.575037 0.259518 12 6 0 -1.444172 0.809590 1.015637 13 6 0 -3.058586 -0.466740 -0.481634 14 6 0 -0.817734 -2.545966 -0.933339 15 6 0 0.480084 -1.401004 0.869810 16 6 0 -3.987631 -0.912027 0.464206 17 6 0 -3.547633 -0.258101 -1.777354 18 6 0 2.666318 -0.991885 1.061879 19 6 0 -5.326995 -1.141950 0.182960 20 6 0 -4.884447 -0.474666 -2.111965 21 6 0 -3.106148 2.705541 1.374917 22 6 0 2.426614 -1.372661 2.361103 23 6 0 -5.751795 -0.913191 -1.120149 24 6 0 3.961486 -0.571612 0.496728 25 6 0 -2.626111 3.808185 -0.345782 26 6 0 5.140304 -0.573745 1.265520 27 6 0 4.034180 -0.154719 -0.844853 28 6 0 6.350469 -0.172468 0.718009 29 6 0 5.239586 0.248531 -1.403890 30 6 0 6.409279 0.242969 -0.624720 31 6 0 7.655339 0.657610 -1.194257 32 1 0 -1.532351 -2.017101 1.027989 33 1 0 -0.385870 1.023968 1.176999 34 1 0 -1.875822 0.421027 1.936878 35 1 0 -0.169067 -2.144292 -1.712789 36 1 0 -1.810868 -2.717451 -1.355348 37 1 0 -0.414360 -3.507599 -0.605141 38 1 0 -1.073544 1.232851 -1.346098 39 1 0 -2.850962 0.076250 -2.536221 40 1 0 -6.007229 -1.485340 0.952540 41 1 0 -5.250215 -0.309636 -3.118764 42 1 0 -3.528068 2.336133 2.298743 43 1 0 3.116164 -1.435481 3.189732 44 1 0 -2.627439 4.577378 -1.105607 45 1 0 5.118955 -0.893868 2.301306 46 1 0 3.130201 -0.150683 -1.441459 47 1 0 7.251179 -0.179650 1.321743 48 1 0 5.281580 0.568368 -2.439305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466813 0.000000 3 F 8.799384 4.697005 0.000000 4 O 4.664933 4.289591 6.326048 0.000000 5 N 5.154139 3.667920 6.246606 2.951244 0.000000 6 N 2.575285 5.346543 8.760748 3.148391 4.821489 7 N 6.012472 4.804829 6.617578 2.798716 1.362852 8 N 7.242297 5.062770 6.488071 4.816392 2.198443 9 N 9.384058 12.888441 15.862789 9.586151 11.101306 10 C 3.910511 2.904224 5.695435 1.416027 2.499189 11 C 2.852271 3.097531 6.397300 2.406653 3.868653 12 C 3.741699 2.981236 6.412024 2.421941 1.458592 13 C 5.065698 2.381223 4.152959 2.433503 2.951430 14 C 3.921373 4.092596 6.409370 2.843407 5.066939 15 C 1.766360 4.158841 7.875107 3.047149 4.337307 16 C 5.270369 1.361466 3.602502 3.753752 3.521137 17 C 6.310490 3.628793 3.625523 2.763305 3.691646 18 C 2.552493 6.283002 10.028958 4.436290 5.692404 19 C 6.574150 2.343102 2.354211 4.888738 4.563710 20 C 7.453143 4.123792 2.364176 4.155947 4.696321 21 C 6.043626 3.893270 6.169993 4.229902 1.346974 22 C 1.723820 6.040814 10.206042 5.188218 5.935539 23 C 7.539405 3.601434 1.349327 5.014773 5.039436 24 C 3.997842 7.662837 11.190487 5.228353 6.634808 25 C 7.157106 5.455752 6.714953 4.048445 2.101200 26 C 4.722808 8.749724 12.494591 6.593235 7.747571 27 C 5.000042 8.100058 11.141024 4.954589 6.728140 28 C 6.100674 10.028041 13.603117 7.517008 8.764044 29 C 6.319860 9.464610 12.365691 6.123478 7.873558 30 C 6.794616 10.356823 13.551638 7.321203 8.826852 31 C 8.221954 11.749311 14.814348 8.546859 10.061812 32 H 2.777722 2.336898 6.101518 3.316754 4.136229 33 H 3.335390 3.898495 7.469087 2.615064 2.077556 34 H 3.494946 2.318801 6.359771 3.368894 2.063781 35 H 4.400191 4.956054 6.960832 2.559920 5.236468 36 H 4.789084 3.898772 5.474505 3.134647 5.219755 37 H 3.803993 4.595239 7.095763 3.871169 5.975670 38 H 5.272411 4.631090 6.425663 0.978411 2.456766 39 H 6.527208 4.507307 4.507487 2.344146 3.878646 40 H 6.968915 2.577400 2.617629 5.860279 5.267307 41 H 8.409394 5.207377 2.604860 4.775328 5.486463 42 H 5.952758 3.522298 6.184239 4.903525 2.135459 43 H 2.455541 6.855161 11.166818 6.235942 6.770061 44 H 8.088928 6.459039 7.225401 4.645414 3.142838 45 H 4.451576 8.718391 12.727239 7.085497 7.982682 46 H 4.934781 7.491091 10.226260 4.038609 6.095095 47 H 6.796705 10.879898 14.592100 8.551531 9.658497 48 H 7.142981 9.944828 12.488459 6.279224 8.185995 6 7 8 9 10 6 N 0.000000 7 N 5.101896 0.000000 8 N 6.975922 2.262398 0.000000 9 N 7.636602 10.692270 12.670253 0.000000 10 C 3.250226 3.008284 4.536307 10.424680 0.000000 11 C 2.507060 4.489667 5.987365 10.085373 1.572217 12 C 3.595267 2.448781 3.626198 10.462176 1.555470 13 C 4.699199 3.474894 4.472060 11.876752 1.542523 14 C 3.052661 5.432985 7.086311 10.151999 2.572171 15 C 1.300090 4.923005 6.534175 8.898755 2.579135 16 C 5.545002 4.371504 4.769018 12.974223 2.584727 17 C 5.536628 3.756600 4.790349 12.281389 2.561159 18 C 1.385154 6.022134 7.786986 6.883015 4.476419 19 C 6.880080 5.300936 5.333112 14.277385 3.879279 20 C 6.874152 4.791663 5.348500 13.640543 3.859031 21 C 6.071769 2.209496 1.328148 12.279086 3.633380 22 C 2.321416 6.534183 8.006604 7.792517 4.860428 23 C 7.429896 5.449930 5.580447 14.556491 4.346108 24 C 2.464546 6.722111 8.616173 5.408919 5.583848 25 C 6.411865 1.326968 1.359084 11.713851 4.165300 26 C 3.758835 7.883754 9.661236 4.843265 6.870211 27 C 2.843989 6.541691 8.618399 4.844026 5.651884 28 C 4.896414 8.738532 10.580535 3.518798 7.971464 29 C 4.232252 7.544402 9.633663 3.518949 6.944356 30 C 5.093013 8.592730 10.574125 2.595936 8.010803 31 C 6.490432 9.720859 11.705244 1.164516 9.329751 32 H 3.335643 5.005772 6.149140 10.970594 2.149264 33 H 2.968440 2.749475 4.169366 9.488230 2.168208 34 H 4.087242 3.319520 3.931689 11.155409 2.198929 35 H 2.835081 5.341515 7.232435 9.379321 2.853727 36 H 4.090541 5.570332 7.055234 11.122210 2.787723 37 H 3.281228 6.433165 8.042272 10.192676 3.519002 38 H 3.805836 1.943886 4.081957 9.750470 1.947738 39 H 5.319154 3.592442 5.007108 11.589972 2.726088 40 H 7.606749 6.137197 5.892869 15.111525 4.740106 41 H 7.619237 5.362335 5.928718 14.056460 4.728937 42 H 6.427226 3.239001 2.155334 12.892608 4.038881 43 H 3.364692 7.402515 8.758944 7.761292 5.882732 44 H 7.114086 2.106051 2.154574 11.863707 5.001800 45 H 4.121908 8.284775 9.902382 5.642985 7.158257 46 H 2.464682 5.823973 7.985999 5.660257 4.879801 47 H 5.861763 9.675740 11.437255 3.502294 8.946366 48 H 4.859372 7.690119 9.841821 3.502637 7.271579 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930736 3.090086 0.000000 15 C 1.512706 2.934408 3.901466 2.499323 0.000000 16 C 3.171408 3.120453 1.398578 3.830292 4.512659 17 C 3.595818 3.655859 1.400567 3.660469 4.953404 18 C 3.695002 4.488160 5.952540 4.305192 2.232462 19 C 4.455690 4.424722 2.458307 4.852918 5.853293 20 C 4.771361 4.823556 2.447817 4.713554 6.207034 21 C 4.946232 2.546739 3.675924 6.176019 5.475391 22 C 3.934193 4.642788 6.244138 4.770302 2.452292 23 C 5.093996 5.107364 2.803640 5.200559 6.560047 24 C 4.962840 5.603403 7.088695 5.365083 3.598228 25 C 5.687611 3.498859 4.298892 6.632547 6.185609 26 C 6.198077 6.732859 8.383663 6.650027 4.749589 27 C 5.245442 5.865463 7.108910 5.409895 4.138223 28 C 7.392306 7.861899 9.489787 7.729397 5.999481 29 C 6.610728 7.130324 8.379847 6.687433 5.526621 30 C 7.577020 8.042918 9.495506 7.752621 6.331795 31 C 8.953958 9.365247 10.796304 9.062227 7.744840 32 H 1.093004 2.828093 2.648013 2.153412 2.110567 33 H 2.802471 1.091787 3.480903 4.169468 2.593209 34 H 2.786328 1.089031 2.834830 4.261542 3.163656 35 H 2.176745 4.218485 3.560792 1.090713 2.764723 36 H 2.180657 4.265683 2.717697 1.092617 3.454391 37 H 2.170620 4.724993 4.031626 1.093235 2.722730 38 H 3.239569 2.427819 2.752508 3.809890 3.776400 39 H 3.791606 3.890057 2.135246 3.685005 4.987905 40 H 5.161687 5.108049 3.433496 5.622483 6.488388 41 H 5.656748 5.729913 3.432546 5.424402 7.066550 42 H 5.137990 2.884323 3.975803 6.451911 5.663331 43 H 4.967850 5.528444 7.248787 5.805897 3.511715 44 H 6.536347 4.482859 5.100820 7.351649 7.021397 45 H 6.385707 6.901403 8.648663 6.959643 4.881137 46 H 4.594428 5.280563 6.270745 4.645618 3.732076 47 H 8.330913 8.756793 10.470236 8.705871 6.895192 48 H 7.071354 7.565088 8.629153 7.012036 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681215 6.871162 0.000000 19 C 1.387753 2.791084 8.042889 0.000000 20 C 2.762648 1.394968 8.207000 2.430596 0.000000 21 C 3.833172 4.349126 6.862239 4.599577 5.043254 22 C 6.704695 7.352598 1.374930 8.057045 8.617792 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956470 7.852172 1.474275 9.311263 9.223080 25 C 4.978978 4.408320 7.282306 5.663760 5.153863 26 C 9.169283 9.210807 2.517324 10.538460 10.578887 27 C 8.163125 7.639642 2.491490 9.469034 9.013869 28 C 10.367627 10.208164 3.789811 11.729848 11.589798 29 C 9.485685 8.809732 3.773640 10.775164 10.174499 30 C 10.517392 10.035923 4.287102 11.845272 11.413814 31 C 11.864781 11.255449 5.718507 13.178624 12.624202 32 H 2.750898 3.876260 4.322156 3.984882 4.845097 33 H 4.150764 4.513164 3.659613 5.485802 5.770649 34 H 2.899230 4.129369 4.836628 4.174891 5.123204 35 H 4.564999 3.869960 4.131130 5.585944 5.018147 36 H 3.362831 3.040205 5.372685 4.148704 3.879361 37 H 4.544092 4.663767 4.312580 5.509209 5.608108 38 H 4.045938 2.920623 4.973365 5.105834 4.245604 39 H 3.357272 1.083061 6.672901 3.874106 2.149084 40 H 2.155442 3.874022 8.688260 1.083000 3.416620 41 H 3.846384 2.168138 8.978570 3.405881 1.083820 42 H 3.758626 4.831666 7.139744 4.450813 5.403212 43 H 7.626690 8.394305 2.219661 8.967372 9.645772 44 H 5.869243 4.967882 7.983643 6.454356 5.624055 45 H 9.290059 9.599449 2.749767 10.661464 10.941697 46 H 7.407750 6.687140 2.681327 8.668651 8.049169 47 H 11.295247 11.234985 4.663497 12.666226 12.615498 48 H 9.825489 8.892482 4.640288 11.060891 10.224635 21 22 23 24 25 21 C 0.000000 22 C 6.943756 0.000000 23 C 5.130305 8.900371 0.000000 24 C 7.839797 2.544290 9.852858 0.000000 25 C 2.099300 7.726475 5.714975 7.955431 0.000000 26 C 8.875228 3.033593 11.155468 1.407359 9.061722 27 C 8.005795 3.787586 9.819184 1.406742 7.766154 28 C 9.906669 4.420053 12.263454 2.432184 9.877057 29 C 9.132905 4.971544 11.056246 2.432801 8.698272 30 C 10.030263 5.233262 12.225952 2.812984 9.717348 31 C 11.251858 6.640945 13.499043 4.244404 10.786763 32 H 4.990045 4.226807 4.861772 5.705605 6.084202 33 H 3.204181 3.880206 6.150010 4.680615 3.884508 34 H 2.654903 4.680623 5.113582 6.093729 4.152868 35 H 6.456103 4.891786 5.747494 4.941332 6.583142 36 H 6.208136 5.794542 4.340690 6.430776 6.653403 37 H 7.054748 4.629007 5.956879 5.383509 7.647209 38 H 3.701921 5.725655 5.151950 5.657174 3.169139 39 H 4.719671 7.344109 3.376254 7.485182 4.333119 40 H 5.114505 8.551400 2.165327 10.020876 6.413970 41 H 5.820781 9.491715 2.147167 9.899285 5.615319 42 H 1.080709 7.015502 5.214584 8.233812 3.158159 43 H 7.691475 1.079839 9.873629 2.951798 8.542225 44 H 3.144191 8.541926 6.317290 8.514312 1.081201 45 H 9.025867 2.735237 11.396488 2.167968 9.439408 46 H 7.414988 4.055582 8.920455 2.150531 7.071653 47 H 10.751808 5.077398 13.250594 3.414141 10.781666 48 H 9.458847 5.912896 11.210288 3.415039 8.798342 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831108 6.161353 8.101705 7.543624 8.420740 33 H 5.753184 5.001403 6.857142 6.237632 7.073204 34 H 7.118028 6.557258 8.337251 7.862539 8.673892 35 H 6.287000 4.730644 7.231959 5.922377 7.082200 36 H 7.731961 6.402560 8.796770 7.649072 8.767481 37 H 6.554478 5.575731 7.657463 6.834736 7.786476 38 H 6.978269 5.316525 7.832715 6.389666 7.582407 39 H 8.873335 7.093606 9.763105 8.171219 9.456939 40 H 11.189122 10.287422 12.429455 11.621098 12.635050 41 H 11.280718 9.560055 12.219473 10.643697 11.936056 42 H 9.201935 8.560031 10.313937 9.743682 10.567821 43 H 2.922726 4.331395 4.262083 5.333496 5.311483 44 H 9.617388 8.175445 10.319373 8.984319 10.033974 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414673 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823752 0.000000 33 H 8.391551 3.253418 0.000000 34 H 10.035089 2.624599 1.777895 0.000000 35 H 8.327116 3.063754 4.293688 4.776394 0.000000 36 H 10.051172 2.499671 4.737259 4.548957 1.775327 37 H 9.100334 2.477621 4.869491 4.902228 1.773601 38 H 8.749135 4.050800 2.623461 3.475721 3.515343 39 H 10.607602 4.338715 4.556628 4.591120 3.577905 40 H 13.995240 4.506994 6.160088 4.655285 6.451537 41 H 13.084060 5.825248 6.625250 6.122084 5.582185 42 H 11.835839 4.954629 3.585177 2.555092 6.888359 43 H 6.648646 5.159467 4.729082 5.471397 5.943893 44 H 11.004907 7.017023 4.781385 5.205468 7.182834 45 H 4.589040 6.864610 5.936772 7.126617 6.755716 46 H 4.603403 5.596525 4.538600 6.066324 3.864359 47 H 2.682276 8.978469 7.732668 9.167406 8.253984 48 H 2.681948 8.070715 6.738339 8.390535 6.131550 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018535 4.843078 0.000000 39 H 3.206404 4.744479 2.431735 0.000000 40 H 4.945088 6.147852 6.083876 4.957020 0.000000 41 H 4.553715 6.319079 4.792306 2.498936 4.304749 42 H 6.468375 7.230279 4.530649 5.379816 4.749965 43 H 6.824722 5.582055 6.726618 8.407048 9.393817 44 H 7.344637 8.397324 3.695712 4.728295 7.239855 45 H 8.044813 6.774704 7.494900 9.373493 11.223234 46 H 5.568651 4.953003 4.426594 6.084761 9.539663 47 H 9.784065 8.576049 8.855141 10.816775 13.327659 48 H 7.891412 7.240262 6.482610 8.147994 11.964929 41 42 43 44 45 41 H 0.000000 42 H 6.270189 0.000000 43 H 10.538545 7.691862 0.000000 44 H 5.900395 4.174195 9.359134 0.000000 45 H 11.714870 9.230597 2.256949 10.077114 0.000000 46 H 8.548099 8.031557 4.806124 7.457733 4.302994 47 H 13.267247 11.111969 4.707955 11.229801 2.452759 48 H 10.590149 10.157951 6.355351 8.966799 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690232 0.0620585 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1362033338 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000000 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3176. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3546 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3176. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3159 593. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003499 -0.000002531 2 9 0.000000373 -0.000002901 -0.000000884 3 9 -0.000000086 0.000000863 -0.000000199 4 8 -0.000000277 0.000001620 0.000000549 5 7 -0.000000274 -0.000001420 0.000003245 6 7 0.000000167 -0.000000190 -0.000001447 7 7 -0.000000324 0.000000174 0.000004025 8 7 -0.000000331 -0.000001491 0.000005852 9 7 -0.000000444 0.000003616 0.000000023 10 6 0.000000106 -0.000000059 0.000000263 11 6 0.000000137 -0.000000340 -0.000001791 12 6 0.000000067 -0.000001499 0.000001470 13 6 -0.000000145 0.000000183 -0.000000202 14 6 0.000000273 0.000000959 -0.000003337 15 6 0.000000424 -0.000001090 -0.000001781 16 6 0.000000088 -0.000001327 -0.000000252 17 6 -0.000000297 0.000001854 0.000000357 18 6 0.000000239 -0.000001082 -0.000001682 19 6 0.000000349 -0.000001046 -0.000000378 20 6 -0.000000334 0.000002098 0.000000335 21 6 -0.000000154 -0.000002324 0.000004361 22 6 0.000000599 -0.000002839 -0.000002088 23 6 -0.000000042 0.000000689 -0.000000339 24 6 0.000000237 -0.000000124 -0.000001269 25 6 -0.000000869 0.000000079 0.000005939 26 6 0.000000335 -0.000000965 -0.000001505 27 6 -0.000000140 0.000001782 -0.000000973 28 6 0.000000057 -0.000000137 -0.000000910 29 6 -0.000000358 0.000002644 -0.000000406 30 6 -0.000000176 0.000001872 -0.000000757 31 6 -0.000000289 0.000002636 -0.000000255 32 1 0.000000516 -0.000001628 -0.000002391 33 1 0.000000009 -0.000001649 0.000001619 34 1 0.000000251 -0.000002942 0.000000964 35 1 0.000000022 0.000002301 -0.000002733 36 1 0.000000192 0.000001555 -0.000003226 37 1 0.000000382 0.000000778 -0.000004553 38 1 -0.000000412 0.000001632 0.000002009 39 1 -0.000000412 0.000002994 0.000000755 40 1 0.000000342 -0.000002214 -0.000000883 41 1 -0.000000520 0.000003428 0.000000580 42 1 -0.000000004 -0.000003661 0.000003894 43 1 0.000000733 -0.000003876 -0.000002347 44 1 -0.000000849 0.000001059 0.000006756 45 1 0.000000586 -0.000002330 -0.000001975 46 1 -0.000000180 0.000002412 -0.000000550 47 1 0.000000261 -0.000000712 -0.000001325 48 1 -0.000000512 0.000004116 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006756 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000052 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 108 DE= 9.09D-13 DEPred=-2.88D-11 R=-3.16D-02 Trust test=-3.16D-02 RLast= 6.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00026 0.00241 0.00281 0.00352 0.00540 Eigenvalues --- 0.00695 0.00951 0.01421 0.01456 0.01474 Eigenvalues --- 0.01737 0.01769 0.01976 0.02008 0.02041 Eigenvalues --- 0.02080 0.02090 0.02104 0.02125 0.02132 Eigenvalues --- 0.02145 0.02162 0.02166 0.02173 0.02192 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02415 Eigenvalues --- 0.02445 0.02704 0.02897 0.03758 0.04620 Eigenvalues --- 0.04810 0.04930 0.05319 0.05497 0.05521 Eigenvalues --- 0.05624 0.05834 0.05916 0.06458 0.07184 Eigenvalues --- 0.07894 0.08117 0.08295 0.09419 0.12639 Eigenvalues --- 0.14271 0.14688 0.15643 0.15990 0.16002 Eigenvalues --- 0.16003 0.16004 0.16007 0.16017 0.16048 Eigenvalues --- 0.16052 0.16116 0.16146 0.16417 0.17344 Eigenvalues --- 0.17706 0.18720 0.19648 0.20090 0.21965 Eigenvalues --- 0.22462 0.22725 0.23015 0.23975 0.24010 Eigenvalues --- 0.24278 0.24403 0.24904 0.24991 0.25043 Eigenvalues --- 0.25119 0.25577 0.25770 0.26194 0.26556 Eigenvalues --- 0.27369 0.28500 0.28725 0.29034 0.30093 Eigenvalues --- 0.31180 0.31777 0.32906 0.34420 0.34439 Eigenvalues --- 0.34559 0.34608 0.34755 0.34851 0.35170 Eigenvalues --- 0.35338 0.35436 0.35472 0.35539 0.35623 Eigenvalues --- 0.35675 0.35687 0.35744 0.35987 0.36177 Eigenvalues --- 0.36182 0.40708 0.41162 0.41486 0.41830 Eigenvalues --- 0.42391 0.42630 0.43754 0.44443 0.45461 Eigenvalues --- 0.45587 0.46231 0.46398 0.46813 0.47140 Eigenvalues --- 0.47192 0.47846 0.48902 0.49328 0.50923 Eigenvalues --- 0.51297 0.53260 0.53696 0.55255 0.59405 Eigenvalues --- 0.62027 0.63823 1.25621 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.55568351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 1.03453 -0.03453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-1.446919D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778987 2.571627 2 9 0 -3.577951 -1.141525 1.742140 3 9 0 -7.049229 -1.128218 -1.422019 4 8 0 -0.882562 0.275574 -1.279004 5 7 0 -2.123214 2.064600 0.713485 6 7 0 1.551765 -1.020313 0.239906 7 7 0 -1.800090 2.771362 -0.406088 8 7 0 -3.448375 3.818618 0.736214 9 7 0 8.669021 0.995270 -1.657396 10 6 0 -1.573940 -0.217083 -0.145682 11 6 0 -0.893072 -1.575060 0.259508 12 6 0 -1.444147 0.809578 1.015613 13 6 0 -3.058590 -0.466747 -0.481632 14 6 0 -0.817749 -2.545994 -0.933345 15 6 0 0.480077 -1.401037 0.869801 16 6 0 -3.987632 -0.912012 0.464222 17 6 0 -3.547646 -0.258115 -1.777350 18 6 0 2.666309 -0.991914 1.061877 19 6 0 -5.327001 -1.141920 0.182990 20 6 0 -4.884466 -0.474667 -2.111946 21 6 0 -3.106087 2.705561 1.374899 22 6 0 2.426609 -1.372724 2.361091 23 6 0 -5.751811 -0.913169 -1.120117 24 6 0 3.961474 -0.571615 0.496734 25 6 0 -2.626056 3.808180 -0.345816 26 6 0 5.140291 -0.573742 1.265528 27 6 0 4.034163 -0.154700 -0.844840 28 6 0 6.350451 -0.172440 0.718025 29 6 0 5.239564 0.248576 -1.403869 30 6 0 6.409256 0.243019 -0.624698 31 6 0 7.655311 0.657689 -1.194225 32 1 0 -1.532363 -2.017117 1.027980 33 1 0 -0.385841 1.023945 1.176965 34 1 0 -1.875793 0.421027 1.936860 35 1 0 -0.169076 -2.144329 -1.712795 36 1 0 -1.810883 -2.717471 -1.355356 37 1 0 -0.414386 -3.507631 -0.605143 38 1 0 -1.073536 1.232816 -1.346128 39 1 0 -2.850977 0.076220 -2.536226 40 1 0 -6.007233 -1.485293 0.952580 41 1 0 -5.250242 -0.309642 -3.118743 42 1 0 -3.527999 2.336168 2.298734 43 1 0 3.116160 -1.435562 3.189718 44 1 0 -2.627381 4.577367 -1.105649 45 1 0 5.118946 -0.893880 2.301310 46 1 0 3.130185 -0.150666 -1.441446 47 1 0 7.251159 -0.179617 1.321760 48 1 0 5.281554 0.568432 -2.439279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664956 4.289593 6.326047 0.000000 5 N 5.154171 3.667919 6.246606 2.951244 0.000000 6 N 2.575284 5.346530 8.760749 3.148390 4.821455 7 N 6.012507 4.804827 6.617575 2.798714 1.362852 8 N 7.242328 5.062776 6.488089 4.816395 2.198443 9 N 9.384059 12.888408 15.862786 9.586129 11.101210 10 C 3.910526 2.904226 5.695436 1.416027 2.499189 11 C 2.852271 3.097535 6.397302 2.406653 3.868652 12 C 3.741729 2.981236 6.412023 2.421942 1.458592 13 C 5.065704 2.381224 4.152959 2.433504 2.951432 14 C 3.921358 4.092611 6.409386 2.843401 5.066938 15 C 1.766360 4.158835 7.875107 3.047158 4.337303 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310496 3.628793 3.625523 2.763304 3.691648 18 C 2.552493 6.282987 10.028958 4.436297 5.692379 19 C 6.574145 2.343101 2.354212 4.888738 4.563709 20 C 7.453145 4.123792 2.364176 4.155947 4.696323 21 C 6.043654 3.893275 6.170006 4.229905 1.346974 22 C 1.723820 6.040802 10.206038 5.188236 5.935544 23 C 7.539403 3.601434 1.349327 5.014772 5.039437 24 C 3.997843 7.662817 11.190487 5.228351 6.634759 25 C 7.157139 5.455754 6.714961 4.048446 2.101200 26 C 4.722810 8.749702 12.494589 6.593234 7.747522 27 C 5.000041 8.100035 11.141025 4.954575 6.728072 28 C 6.100676 10.028016 13.603114 7.517001 8.763981 29 C 6.319860 9.464583 12.365691 6.123459 7.873476 30 C 6.794617 10.356795 13.551636 7.321187 8.826774 31 C 8.221954 11.749280 14.814345 8.546839 10.061724 32 H 2.777719 2.336902 6.101511 3.316753 4.136232 33 H 3.335429 3.898494 7.469087 2.615067 2.077556 34 H 3.494970 2.318798 6.359769 3.368894 2.063781 35 H 4.400176 4.956069 6.960857 2.559916 5.236465 36 H 4.789071 3.898796 5.474526 3.134634 5.219756 37 H 3.803965 4.595251 7.095775 3.871165 5.975669 38 H 5.272438 4.631090 6.425663 0.978411 2.456765 39 H 6.527217 4.507306 4.507487 2.344144 3.878649 40 H 6.968907 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775327 5.486466 42 H 5.952783 3.522307 6.184257 4.903529 2.135459 43 H 2.455541 6.855149 11.166813 6.235963 6.770074 44 H 8.088962 6.459041 7.225408 4.645413 3.142838 45 H 4.451581 8.718372 12.727237 7.085504 7.982648 46 H 4.934779 7.491069 10.226263 4.038589 6.095025 47 H 6.796708 10.879872 14.592096 8.551525 9.658435 48 H 7.142980 9.944800 12.488460 6.279198 8.185904 6 7 8 9 10 6 N 0.000000 7 N 5.101866 0.000000 8 N 6.975885 2.262398 0.000000 9 N 7.636600 10.692172 12.670120 0.000000 10 C 3.250214 3.008282 4.536312 10.424650 0.000000 11 C 2.507061 4.489665 5.987369 10.085372 1.572216 12 C 3.595234 2.448780 3.626199 10.462104 1.555470 13 C 4.699194 3.474893 4.472073 11.876732 1.542523 14 C 3.052674 5.432980 7.086319 10.152025 2.572171 15 C 1.300090 4.923004 6.534171 8.898754 2.579136 16 C 5.544995 4.371502 4.769029 12.974200 2.584728 17 C 5.536629 3.756600 4.790366 12.281381 2.561159 18 C 1.385154 6.022116 7.786953 6.883015 4.476413 19 C 6.880076 5.300933 5.333125 14.277368 3.879280 20 C 6.874155 4.791663 5.348520 13.640540 3.859031 21 C 6.071732 2.209496 1.328148 12.278968 3.633385 22 C 2.321416 6.534196 8.006603 7.792519 4.860434 23 C 7.429896 5.449927 5.580465 14.556483 4.346109 24 C 2.464546 6.722068 8.616111 5.408919 5.583834 25 C 6.411833 1.326968 1.359084 11.713729 4.165302 26 C 3.758836 7.883712 9.661169 4.843266 6.870198 27 C 2.843987 6.541624 8.618316 4.844026 5.651861 28 C 4.896414 8.738473 10.580448 3.518798 7.971446 29 C 4.232250 7.544319 9.633558 3.518949 6.944330 30 C 5.093012 8.592652 10.574020 2.595936 8.010779 31 C 6.490431 9.720770 11.705123 1.164516 9.329723 32 H 3.335645 5.005773 6.149149 10.970595 2.149264 33 H 2.968398 2.749477 4.169361 9.488148 2.168208 34 H 4.087208 3.319520 3.931690 11.155337 2.198928 35 H 2.835092 5.341508 7.232440 9.379345 2.853728 36 H 4.090551 5.570325 7.055247 11.122233 2.787722 37 H 3.281251 6.433160 8.042279 10.192725 3.519002 38 H 3.805825 1.943883 4.081958 9.750422 1.947738 39 H 5.319157 3.592443 5.007125 11.589967 2.726087 40 H 7.606744 6.137194 5.892881 15.111505 4.740108 41 H 7.619244 5.362335 5.928740 14.056465 4.728938 42 H 6.427188 3.239001 2.155334 12.892489 4.038887 43 H 3.364692 7.402536 8.758951 7.761296 5.882740 44 H 7.114056 2.106050 2.154574 11.863580 5.001801 45 H 4.121911 8.284749 9.902331 5.642984 7.158251 46 H 2.464679 5.823901 7.985918 5.660257 4.879776 47 H 5.861764 9.675683 11.437167 3.502294 8.946350 48 H 4.859369 7.690022 9.841704 3.502636 7.271549 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543052 2.545029 0.000000 14 C 1.539898 3.930735 3.090094 0.000000 15 C 1.512706 2.934403 3.901466 2.499323 0.000000 16 C 3.171411 3.120452 1.398578 3.830307 4.512656 17 C 3.595817 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488136 5.952536 4.305199 2.232462 19 C 4.455692 4.424721 2.458307 4.852935 5.853290 20 C 4.771361 4.823557 2.447817 4.713564 6.207036 21 C 4.946236 2.546739 3.675935 6.176027 5.475385 22 C 3.934193 4.642791 6.244139 4.770297 2.452292 23 C 5.093997 5.107364 2.803640 5.200573 6.560047 24 C 4.962841 5.603362 7.088688 5.365098 3.598228 25 C 5.687612 3.498859 4.298899 6.632548 6.185607 26 C 6.198079 6.732819 8.383655 6.650043 4.749591 27 C 5.245441 5.865407 7.108898 5.409914 4.138222 28 C 7.392307 7.861849 9.489775 7.729416 5.999481 29 C 6.610726 7.130260 8.379831 6.687456 5.526619 30 C 7.577020 8.042857 9.495491 7.752643 6.331794 31 C 8.953957 9.365179 10.796287 9.062251 7.744839 32 H 1.093004 2.828098 2.648008 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169463 2.593203 34 H 2.786326 1.089030 2.834829 4.261543 3.163647 35 H 2.176745 4.218481 3.560805 1.090713 2.764722 36 H 2.180657 4.265684 2.717705 1.092617 3.454391 37 H 2.170620 4.724992 4.031630 1.093235 2.722730 38 H 3.239569 2.427819 2.752509 3.809885 3.776406 39 H 3.791603 3.890057 2.135245 3.685003 4.987908 40 H 5.161690 5.108048 3.433496 5.622503 6.488385 41 H 5.656748 5.729914 3.432546 5.424410 7.066554 42 H 5.137995 2.884323 3.975816 6.451922 5.663323 43 H 4.967849 5.528453 7.248790 5.805889 3.511715 44 H 6.536347 4.482859 5.100825 7.351648 7.021397 45 H 6.385712 6.901375 8.648659 6.959657 4.881141 46 H 4.594425 5.280504 6.270732 4.645638 3.732073 47 H 8.330915 8.756745 10.470224 8.705890 6.895193 48 H 7.071352 7.565017 8.629135 7.012060 6.154917 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681206 6.871165 0.000000 19 C 1.387753 2.791084 8.042882 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833182 4.349140 6.862205 4.599588 5.043270 22 C 6.704689 7.352603 1.374930 8.057038 8.617795 23 C 2.371172 2.391525 8.696668 1.389561 1.388631 24 C 7.956458 7.852173 1.474276 9.311254 9.223083 25 C 4.978983 4.408330 7.282282 5.663765 5.153873 26 C 9.169269 9.210808 2.517326 10.538449 10.578889 27 C 8.163110 7.639640 2.491490 9.469025 9.013871 28 C 10.367610 10.208161 3.789812 11.729835 11.589799 29 C 9.485667 8.809727 3.773640 10.775152 10.174499 30 C 10.517373 10.035918 4.287102 11.845259 11.413814 31 C 11.864760 11.255442 5.718507 13.178609 12.624200 32 H 2.750895 3.876252 4.322157 3.984878 4.845088 33 H 4.150763 4.513166 3.659584 5.485802 5.770650 34 H 2.899227 4.129368 4.836599 4.174889 5.123203 35 H 4.565017 3.869975 4.131135 5.585966 5.018166 36 H 3.362853 3.040207 5.372691 4.148729 3.879370 37 H 4.544102 4.663769 4.312594 5.509222 5.608114 38 H 4.045938 2.920625 4.973364 5.105834 4.245605 39 H 3.357272 1.083061 6.672908 3.874106 2.149085 40 H 2.155442 3.874022 8.688251 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758640 4.831682 7.139706 4.450828 5.403230 43 H 7.626683 8.394311 2.219661 8.967363 9.645775 44 H 5.869247 4.967892 7.983621 6.454361 5.624065 45 H 9.290048 9.599452 2.749770 10.661455 10.941701 46 H 7.407735 6.687137 2.681325 8.668643 8.049172 47 H 11.295229 11.234983 4.663498 12.666212 12.615498 48 H 9.825469 8.892475 4.640288 11.060879 10.224635 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130318 8.900368 0.000000 24 C 7.839736 2.544291 9.852856 0.000000 25 C 2.099300 7.726483 5.714983 7.955378 0.000000 26 C 8.875164 3.033595 11.155465 1.407359 9.061668 27 C 8.005717 3.787587 9.819182 1.406743 7.766077 28 C 9.906588 4.420055 12.263449 2.432184 9.876982 29 C 9.132810 4.971545 11.056242 2.432801 8.698174 30 C 10.030167 5.233263 12.225946 2.812984 9.717253 31 C 11.251749 6.640947 13.499037 4.244404 10.786653 32 H 4.990054 4.226806 4.861765 5.705607 6.084206 33 H 3.204176 3.880213 6.150011 4.680563 3.884506 34 H 2.654904 4.680618 5.113580 6.093685 4.152868 35 H 6.456107 4.891779 5.747517 4.941345 6.583141 36 H 6.208149 5.794537 4.340709 6.430789 6.653405 37 H 7.054755 4.628998 5.956889 5.383537 7.647210 38 H 3.701922 5.725673 5.151950 5.657158 3.169139 39 H 4.719684 7.344118 3.376254 7.485187 4.333130 40 H 5.114514 8.551389 2.165327 10.020864 6.413973 41 H 5.820797 9.491721 2.147166 9.899293 5.615331 42 H 1.080709 7.015492 5.214602 8.233749 3.158159 43 H 7.691477 1.079838 9.873626 2.951799 8.542241 44 H 3.144191 8.541936 6.317298 8.514261 1.081201 45 H 9.025817 2.735242 11.396486 2.167969 9.439370 46 H 7.414912 4.055581 8.920455 2.150531 7.071575 47 H 10.751726 5.077401 13.250588 3.414141 10.781591 48 H 9.458741 5.912897 11.210284 3.415039 8.798230 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794950 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831111 6.161353 8.101707 7.543624 8.420741 33 H 5.753137 5.001333 6.857083 6.237554 7.073131 34 H 7.117984 6.557203 8.337197 7.862476 8.673830 35 H 6.287013 4.730665 7.231975 5.922400 7.082220 36 H 7.731975 6.402577 8.796787 7.649092 8.767500 37 H 6.554506 5.575768 7.657499 6.834779 7.786517 38 H 6.978255 5.316491 7.832691 6.389624 7.582370 39 H 8.873339 7.093607 9.763107 8.171218 9.456938 40 H 11.189108 10.287411 12.429439 11.621084 12.635033 41 H 11.280725 9.560063 12.219480 10.643704 11.936063 42 H 9.201867 8.559952 10.313852 9.743587 10.567724 43 H 2.922729 4.331396 4.262086 5.333498 5.311486 44 H 9.617335 8.175368 10.319298 8.984219 10.033877 45 H 1.084337 3.409018 2.131635 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414516 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391472 3.253424 0.000000 34 H 10.035021 2.624605 1.777895 0.000000 35 H 8.327139 3.063753 4.293677 4.776392 0.000000 36 H 10.051194 2.499672 4.737256 4.548963 1.775327 37 H 9.100380 2.477619 4.869487 4.902228 1.773601 38 H 8.749092 4.050800 2.623462 3.475720 3.515338 39 H 10.607599 4.338706 4.556629 4.591119 3.577914 40 H 13.995222 4.506992 6.160087 4.655283 6.451560 41 H 13.084066 5.825239 6.625252 6.122084 5.582205 42 H 11.835729 4.954641 3.585171 2.555093 6.888366 43 H 6.648649 5.159466 4.729097 5.471396 5.943884 44 H 11.004793 7.017025 4.781384 5.205469 7.182833 45 H 4.589038 6.864616 5.936740 7.126583 6.755726 46 H 4.603403 5.596522 4.538527 6.066268 3.864382 47 H 2.682276 8.978473 7.732613 9.167355 8.254000 48 H 2.681948 8.070714 6.738255 8.390467 6.131576 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018524 4.843075 0.000000 39 H 3.206393 4.744475 2.431737 0.000000 40 H 4.945116 6.147868 6.083876 4.957019 0.000000 41 H 4.553719 6.319083 4.792308 2.498937 4.304749 42 H 6.468394 7.230288 4.530651 5.379830 4.749979 43 H 6.824715 5.582042 6.726640 8.407059 9.393804 44 H 7.344636 8.397323 3.695711 4.728305 7.239858 45 H 8.044826 6.774727 7.494896 9.373501 11.223222 46 H 5.568667 4.953039 4.426554 6.084761 9.539654 47 H 9.784082 8.576084 8.855120 10.816777 13.327642 48 H 7.891433 7.240309 6.482557 8.147990 11.964915 41 42 43 44 45 41 H 0.000000 42 H 6.270207 0.000000 43 H 10.538551 7.691857 0.000000 44 H 5.900407 4.174195 9.359153 0.000000 45 H 11.714878 9.230541 2.256954 10.077077 0.000000 46 H 8.548108 8.031483 4.806125 7.457655 4.302994 47 H 13.267253 11.111882 4.707959 11.229727 2.452758 48 H 10.590156 10.157848 6.355354 8.966681 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690223 0.0620590 0.0589317 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1369625178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3556. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1912. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 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 0.000000682 -0.000003394 -0.000002501 2 9 0.000000496 -0.000002942 -0.000000718 3 9 -0.000000086 0.000000859 -0.000000227 4 8 -0.000000222 0.000001567 0.000000701 5 7 -0.000000362 -0.000001087 0.000003412 6 7 0.000000269 -0.000000120 -0.000001539 7 7 -0.000000455 0.000000447 0.000004189 8 7 -0.000000396 -0.000001727 0.000005999 9 7 -0.000000558 0.000003428 0.000000108 10 6 -0.000000144 -0.000000120 0.000000098 11 6 0.000000354 -0.000000579 -0.000002007 12 6 0.000000076 -0.000001714 0.000001408 13 6 0.000000087 0.000000213 -0.000000092 14 6 0.000000171 0.000001194 -0.000003153 15 6 0.000000229 -0.000001095 -0.000001673 16 6 0.000000201 -0.000001222 -0.000000537 17 6 -0.000000214 0.000001881 0.000000436 18 6 0.000000311 -0.000001096 -0.000001649 19 6 0.000000055 -0.000001070 -0.000000644 20 6 -0.000000359 0.000002094 0.000000325 21 6 -0.000000236 -0.000002405 0.000004367 22 6 0.000000647 -0.000002775 -0.000002138 23 6 0.000000013 0.000000617 -0.000000038 24 6 0.000000182 -0.000000096 -0.000001319 25 6 -0.000000552 -0.000000021 0.000005515 26 6 0.000000255 -0.000000954 -0.000001582 27 6 -0.000000133 0.000001723 -0.000000674 28 6 0.000000069 0.000000000 -0.000001318 29 6 -0.000000260 0.000002666 -0.000000358 30 6 -0.000000165 0.000001716 -0.000000507 31 6 -0.000000127 0.000002916 -0.000000416 32 1 0.000000477 -0.000001684 -0.000002296 33 1 0.000000055 -0.000001671 0.000001561 34 1 0.000000217 -0.000002909 0.000001024 35 1 0.000000009 0.000002272 -0.000002732 36 1 0.000000151 0.000001541 -0.000003291 37 1 0.000000424 0.000000704 -0.000004581 38 1 -0.000000464 0.000001704 0.000001962 39 1 -0.000000449 0.000003013 0.000000695 40 1 0.000000393 -0.000002214 -0.000000884 41 1 -0.000000471 0.000003433 0.000000590 42 1 0.000000038 -0.000003651 0.000003881 43 1 0.000000787 -0.000003862 -0.000002361 44 1 -0.000000901 0.000001120 0.000006787 45 1 0.000000411 -0.000002438 -0.000001865 46 1 -0.000000253 0.000002399 -0.000000642 47 1 0.000000246 -0.000000731 -0.000001320 48 1 -0.000000498 0.000004069 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006787 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000048 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 21 109 DE= 2.18D-11 DEPred=-1.45D-11 R=-1.51D+00 Trust test=-1.51D+00 RLast= 9.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00039 0.00234 0.00276 0.00345 0.00531 Eigenvalues --- 0.00695 0.00951 0.01420 0.01449 0.01473 Eigenvalues --- 0.01741 0.01771 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02132 Eigenvalues --- 0.02145 0.02162 0.02166 0.02173 0.02193 Eigenvalues --- 0.02201 0.02228 0.02236 0.02274 0.02410 Eigenvalues --- 0.02445 0.02705 0.02892 0.03753 0.04686 Eigenvalues --- 0.04852 0.05006 0.05311 0.05499 0.05527 Eigenvalues --- 0.05625 0.05832 0.05880 0.06441 0.07097 Eigenvalues --- 0.07828 0.08041 0.08161 0.09414 0.12604 Eigenvalues --- 0.14189 0.14773 0.15744 0.15989 0.16002 Eigenvalues --- 0.16003 0.16004 0.16006 0.16018 0.16052 Eigenvalues --- 0.16057 0.16114 0.16144 0.16413 0.17421 Eigenvalues --- 0.17692 0.18733 0.19419 0.20101 0.21967 Eigenvalues --- 0.22456 0.22714 0.23084 0.23987 0.24032 Eigenvalues --- 0.24283 0.24408 0.24903 0.24990 0.25043 Eigenvalues --- 0.25149 0.25546 0.25750 0.26159 0.26576 Eigenvalues --- 0.27338 0.28522 0.28743 0.29079 0.30213 Eigenvalues --- 0.31325 0.31797 0.32892 0.34380 0.34435 Eigenvalues --- 0.34560 0.34607 0.34752 0.34855 0.35161 Eigenvalues --- 0.35343 0.35436 0.35471 0.35539 0.35623 Eigenvalues --- 0.35671 0.35688 0.35741 0.35986 0.36187 Eigenvalues --- 0.36205 0.40812 0.41191 0.41437 0.41838 Eigenvalues --- 0.42383 0.42558 0.43652 0.44463 0.45445 Eigenvalues --- 0.45587 0.46267 0.46429 0.46800 0.47146 Eigenvalues --- 0.47220 0.47763 0.48898 0.49306 0.51152 Eigenvalues --- 0.51318 0.53340 0.53724 0.55102 0.59516 Eigenvalues --- 0.62104 0.63870 1.25834 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.80553697D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.86015147D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85860 0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06591 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 -0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 -0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14551 A28 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 -0.00000 0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A41 2.16133 0.00000 0.00000 0.00000 0.00000 2.16133 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A47 2.20724 -0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A55 2.14359 0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92705 -0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 0.00000 0.00000 -0.00000 -0.00000 2.10392 A59 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25222 A60 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A61 2.08414 -0.00000 0.00000 -0.00000 -0.00000 2.08414 A62 2.13039 0.00000 0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A64 2.08916 0.00000 0.00000 0.00000 0.00000 2.08917 A65 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 -0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10106 -0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A74 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A75 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A77 2.09285 -0.00000 0.00000 0.00000 0.00000 2.09285 A78 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A79 2.09860 -0.00000 0.00000 -0.00000 -0.00000 2.09860 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.08924 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A82 2.09637 0.00000 0.00000 0.00000 0.00000 2.09637 A83 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14151 -0.00000 0.00000 -0.00000 -0.00000 3.14151 A85 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D1 0.00675 0.00000 0.00000 0.00000 0.00000 0.00675 D2 3.11220 -0.00000 0.00000 0.00000 0.00000 3.11220 D3 -0.00332 -0.00000 0.00000 -0.00000 -0.00000 -0.00332 D4 3.13703 0.00000 0.00000 0.00000 0.00000 3.13704 D5 -2.79976 -0.00000 0.00000 -0.00000 -0.00000 -2.79976 D6 -0.72222 -0.00000 0.00000 -0.00000 -0.00000 -0.72222 D7 1.40197 -0.00000 0.00000 -0.00000 -0.00000 1.40196 D8 3.12296 -0.00000 0.00000 -0.00001 -0.00001 3.12296 D9 -0.00229 -0.00000 0.00000 0.00000 0.00000 -0.00229 D10 -0.98722 -0.00000 0.00000 -0.00000 -0.00000 -0.98722 D11 1.10410 -0.00000 0.00000 -0.00000 -0.00000 1.10410 D12 -3.12368 -0.00000 0.00000 -0.00000 -0.00000 -3.12368 D13 2.13414 -0.00000 0.00000 -0.00001 -0.00001 2.13413 D14 -2.05773 -0.00000 0.00000 -0.00001 -0.00001 -2.05774 D15 -0.00232 -0.00000 0.00000 -0.00001 -0.00001 -0.00233 D16 -0.00248 0.00000 0.00000 -0.00000 -0.00000 -0.00248 D17 -3.13806 0.00000 0.00000 0.00000 0.00000 -3.13806 D18 -3.12559 0.00000 0.00000 0.00001 0.00001 -3.12558 D19 0.02202 0.00000 0.00000 0.00001 0.00001 0.02203 D20 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.11139 0.00000 0.00000 -0.00000 -0.00000 -3.11139 D22 0.00564 -0.00000 0.00000 -0.00000 -0.00000 0.00564 D23 -3.13497 -0.00000 0.00000 -0.00000 -0.00000 -3.13497 D24 0.00644 0.00000 0.00000 0.00000 0.00000 0.00644 D25 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13950 D26 0.00596 -0.00000 0.00000 0.00000 0.00000 0.00596 D27 3.14126 0.00000 0.00000 -0.00000 -0.00000 3.14126 D28 -0.00791 -0.00000 0.00000 -0.00000 -0.00000 -0.00791 D29 3.13813 0.00000 0.00000 0.00000 0.00000 3.13813 D30 -0.92842 -0.00000 0.00000 -0.00001 -0.00001 -0.92843 D31 1.24833 -0.00000 0.00000 -0.00001 -0.00001 1.24832 D32 -2.98790 -0.00000 0.00000 -0.00001 -0.00001 -2.98791 D33 -2.99609 -0.00000 0.00000 -0.00001 -0.00001 -2.99610 D34 -0.81933 -0.00000 0.00000 -0.00001 -0.00001 -0.81934 D35 1.22762 -0.00000 0.00000 -0.00001 -0.00001 1.22761 D36 1.16586 -0.00000 0.00000 -0.00001 -0.00001 1.16585 D37 -2.94057 0.00000 0.00000 -0.00001 -0.00001 -2.94058 D38 -0.89362 -0.00000 0.00000 -0.00001 -0.00001 -0.89363 D39 1.14701 0.00000 0.00000 0.00000 0.00000 1.14701 D40 -0.93946 -0.00000 0.00000 0.00000 0.00000 -0.93945 D41 -3.03965 -0.00000 0.00000 0.00000 0.00000 -3.03965 D42 -3.08926 0.00000 0.00000 0.00000 0.00000 -3.08926 D43 1.10746 0.00000 0.00000 0.00000 0.00000 1.10746 D44 -0.99273 0.00000 0.00000 0.00000 0.00000 -0.99273 D45 -0.97860 0.00000 0.00000 0.00000 0.00000 -0.97860 D46 -3.06506 -0.00000 0.00000 0.00000 0.00000 -3.06506 D47 1.11793 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3.13295 0.00000 0.00000 -0.00000 -0.00000 3.13295 D84 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D85 -0.00041 0.00000 0.00000 0.00000 0.00000 -0.00041 D86 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D87 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D88 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09576 0.00000 0.00000 -0.00003 -0.00003 -3.09579 D90 0.04634 -0.00000 0.00000 -0.00003 -0.00003 0.04630 D91 0.04695 -0.00000 0.00000 -0.00004 -0.00004 0.04691 D92 -3.09414 -0.00000 0.00000 -0.00004 -0.00004 -3.09418 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13941 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-0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000280 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.055976D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778929 2.571635 2 9 0 -3.577956 -1.141554 1.742125 3 9 0 -7.049214 -1.128237 -1.422056 4 8 0 -0.882560 0.275610 -1.278982 5 7 0 -2.123244 2.064601 0.713519 6 7 0 1.551773 -1.020305 0.239901 7 7 0 -1.800119 2.771381 -0.406043 8 7 0 -3.448434 3.818597 0.736253 9 7 0 8.669054 0.995179 -1.657423 10 6 0 -1.573943 -0.217067 -0.145672 11 6 0 -0.893065 -1.575043 0.259508 12 6 0 -1.444167 0.809582 1.015636 13 6 0 -3.058587 -0.466739 -0.481635 14 6 0 -0.817737 -2.545967 -0.933353 15 6 0 0.480083 -1.401014 0.869801 16 6 0 -3.987632 -0.912027 0.464207 17 6 0 -3.547638 -0.258094 -1.777352 18 6 0 2.666316 -0.991892 1.061873 19 6 0 -5.326996 -1.141944 0.182964 20 6 0 -4.884453 -0.474654 -2.111960 21 6 0 -3.106135 2.705538 1.374929 22 6 0 2.426611 -1.372674 2.361095 23 6 0 -5.751800 -0.913179 -1.120143 24 6 0 3.961484 -0.571613 0.496726 25 6 0 -2.626102 3.808185 -0.345769 26 6 0 5.140291 -0.573693 1.265536 27 6 0 4.034189 -0.154769 -0.844870 28 6 0 6.350456 -0.172414 0.718028 29 6 0 5.239596 0.248484 -1.403903 30 6 0 6.409278 0.242974 -0.624716 31 6 0 7.655338 0.657619 -1.194249 32 1 0 -1.532353 -2.017110 1.027977 33 1 0 -0.385863 1.023958 1.176996 34 1 0 -1.875814 0.421018 1.936877 35 1 0 -0.169069 -2.144291 -1.712802 36 1 0 -1.810871 -2.717448 -1.355363 37 1 0 -0.414366 -3.507603 -0.605160 38 1 0 -1.073546 1.232850 -1.346098 39 1 0 -2.850968 0.076259 -2.536220 40 1 0 -6.007229 -1.485336 0.952545 41 1 0 -5.250224 -0.309618 -3.118757 42 1 0 -3.528051 2.336129 2.298755 43 1 0 3.116161 -1.435500 3.189724 44 1 0 -2.627431 4.577380 -1.105593 45 1 0 5.118932 -0.893773 2.301335 46 1 0 3.130220 -0.150772 -1.441489 47 1 0 7.251156 -0.179553 1.321776 48 1 0 5.281599 0.568284 -2.439330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799381 4.697005 0.000000 4 O 4.664934 4.289591 6.326047 0.000000 5 N 5.154137 3.667921 6.246605 2.951244 0.000000 6 N 2.575285 5.346541 8.760750 3.148393 4.821484 7 N 6.012472 4.804830 6.617575 2.798715 1.362852 8 N 7.242294 5.062772 6.488072 4.816392 2.198442 9 N 9.384058 12.888437 15.862794 9.586153 11.101294 10 C 3.910510 2.904224 5.695435 1.416027 2.499189 11 C 2.852271 3.097532 6.397301 2.406653 3.868653 12 C 3.741698 2.981237 6.412023 2.421941 1.458592 13 C 5.065696 2.381223 4.152959 2.433503 2.951430 14 C 3.921374 4.092599 6.409375 2.843406 5.066939 15 C 1.766360 4.158839 7.875108 3.047151 4.337305 16 C 5.270365 1.361466 3.602502 3.753752 3.521138 17 C 6.310489 3.628793 3.625523 2.763304 3.691645 18 C 2.552493 6.282998 10.028959 4.436292 5.692397 19 C 6.574146 2.343102 2.354211 4.888738 4.563710 20 C 7.453142 4.123792 2.364176 4.155947 4.696320 21 C 6.043622 3.893272 6.169994 4.229903 1.346974 22 C 1.723819 6.040808 10.206040 5.188219 5.935533 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997842 7.662833 11.190488 5.228355 6.634798 25 C 7.157104 5.455753 6.714951 4.048445 2.101200 26 C 4.722807 8.749710 12.494587 6.593226 7.747532 27 C 5.000043 8.100064 11.141033 4.954605 6.728162 28 C 6.100673 10.028029 13.603114 7.517001 8.764009 29 C 6.319861 9.464614 12.365701 6.123491 7.873574 30 C 6.794616 10.356819 13.551641 7.321205 8.826841 31 C 8.221954 11.749307 14.814352 8.546860 10.061801 32 H 2.777721 2.336899 6.101518 3.316753 4.136230 33 H 3.335390 3.898495 7.469087 2.615064 2.077556 34 H 3.494943 2.318802 6.359771 3.368894 2.063781 35 H 4.400191 4.956058 6.960840 2.559920 5.236468 36 H 4.789085 3.898777 5.474512 3.134644 5.219755 37 H 3.803994 4.595240 7.095767 3.871168 5.975670 38 H 5.272413 4.631089 6.425661 0.978411 2.456766 39 H 6.527208 4.507307 4.507487 2.344146 3.878645 40 H 6.968911 2.577400 2.617629 5.860279 5.267307 41 H 8.409393 5.207377 2.604860 4.775327 5.486461 42 H 5.952753 3.522302 6.184243 4.903525 2.135459 43 H 2.455540 6.855154 11.166816 6.235944 6.770056 44 H 8.088927 6.459040 7.225398 4.645413 3.142838 45 H 4.451575 8.718370 12.727231 7.085481 7.982622 46 H 4.934783 7.491106 10.226275 4.038641 6.095147 47 H 6.796704 10.879880 14.592094 8.551518 9.658446 48 H 7.142982 9.944838 12.488473 6.279245 8.186032 6 7 8 9 10 6 N 0.000000 7 N 5.101892 0.000000 8 N 6.975916 2.262398 0.000000 9 N 7.636602 10.692260 12.670236 0.000000 10 C 3.250225 3.008283 4.536308 10.424679 0.000000 11 C 2.507061 4.489667 5.987366 10.085375 1.572217 12 C 3.595262 2.448781 3.626198 10.462166 1.555470 13 C 4.699199 3.474893 4.472062 11.876753 1.542523 14 C 3.052663 5.432984 7.086313 10.152005 2.572171 15 C 1.300090 4.923005 6.534173 8.898756 2.579135 16 C 5.545002 4.371503 4.769020 12.974222 2.584727 17 C 5.536630 3.756598 4.790351 12.281394 2.561159 18 C 1.385154 6.022129 7.786976 6.883015 4.476418 19 C 6.880081 5.300935 5.333114 14.277386 3.879279 20 C 6.874154 4.791661 5.348502 13.640549 3.859031 21 C 6.071763 2.209496 1.328148 12.279070 3.633381 22 C 2.321416 6.534179 8.006595 7.792517 4.860426 23 C 7.429898 5.449927 5.580449 14.556495 4.346108 24 C 2.464547 6.722103 8.616160 5.408919 5.583846 25 C 6.411861 1.326968 1.359084 11.713837 4.165300 26 C 3.758836 7.883716 9.661188 4.843265 6.870199 27 C 2.843988 6.541718 8.618424 4.844027 5.651894 28 C 4.896415 8.738497 10.580489 3.518798 7.971454 29 C 4.232252 7.544424 9.633683 3.518949 6.944365 30 C 5.093014 8.592721 10.574110 2.595936 8.010802 31 C 6.490433 9.720850 11.705228 1.164516 9.329750 32 H 3.335643 5.005772 6.149142 10.970595 2.149264 33 H 2.968433 2.749476 4.169365 9.488218 2.168208 34 H 4.087236 3.319520 3.931689 11.155398 2.198929 35 H 2.835082 5.341514 7.232437 9.379326 2.853728 36 H 4.090543 5.570329 7.055236 11.122215 2.787722 37 H 3.281232 6.433164 8.042274 10.192685 3.519002 38 H 3.805838 1.943885 4.081956 9.750469 1.947737 39 H 5.319157 3.592440 5.007109 11.589979 2.726088 40 H 7.606749 6.137196 5.892871 15.111525 4.740107 41 H 7.619241 5.362331 5.928720 14.056468 4.728937 42 H 6.427219 3.239001 2.155334 12.892589 4.038883 43 H 3.364692 7.402513 8.758936 7.761292 5.882731 44 H 7.114083 2.106051 2.154574 11.863695 5.001800 45 H 4.121910 8.284716 9.902307 5.642984 7.158237 46 H 2.464681 5.824034 7.986059 5.660257 4.879825 47 H 5.861764 9.675689 11.437188 3.502294 8.946350 48 H 4.859371 7.690164 9.841866 3.502638 7.271595 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930736 3.090088 0.000000 15 C 1.512706 2.934406 3.901466 2.499324 0.000000 16 C 3.171409 3.120453 1.398578 3.830296 4.512658 17 C 3.595819 3.655859 1.400567 3.660472 4.953405 18 C 3.695003 4.488152 5.952539 4.305195 2.232462 19 C 4.455691 4.424722 2.458307 4.852923 5.853292 20 C 4.771362 4.823556 2.447817 4.713558 6.207035 21 C 4.946233 2.546739 3.675927 6.176021 5.475389 22 C 3.934193 4.642782 6.244136 4.770304 2.452292 23 C 5.093997 5.107364 2.803640 5.200564 6.560047 24 C 4.962841 5.603395 7.088695 5.365087 3.598228 25 C 5.687611 3.498859 4.298893 6.632547 6.185608 26 C 6.198078 6.732829 8.383654 6.650043 4.749590 27 C 5.245442 5.865479 7.108920 5.409885 4.138224 28 C 7.392307 7.861872 9.489780 7.729412 5.999481 29 C 6.610728 7.130336 8.379855 6.687426 5.526621 30 C 7.577021 8.042910 9.495506 7.752625 6.331795 31 C 8.953959 9.365238 10.796305 9.062232 7.744841 32 H 1.093004 2.828094 2.648012 2.153412 2.110566 33 H 2.802471 1.091787 3.480903 4.169467 2.593207 34 H 2.786328 1.089031 2.834831 4.261543 3.163653 35 H 2.176745 4.218485 3.560796 1.090713 2.764723 36 H 2.180657 4.265683 2.717699 1.092617 3.454392 37 H 2.170620 4.724993 4.031627 1.093235 2.722731 38 H 3.239569 2.427819 2.752507 3.809889 3.776402 39 H 3.791606 3.890056 2.135246 3.685007 4.987907 40 H 5.161688 5.108049 3.433496 5.622488 6.488388 41 H 5.656749 5.729912 3.432546 5.424406 7.066552 42 H 5.137991 2.884322 3.975807 6.451914 5.663328 43 H 4.967849 5.528439 7.248785 5.805898 3.511715 44 H 6.536347 4.482859 5.100820 7.351648 7.021397 45 H 6.385710 6.901356 8.648648 6.959669 4.881138 46 H 4.594427 5.280602 6.270765 4.645592 3.732076 47 H 8.330915 8.756754 10.470223 8.705892 6.895192 48 H 7.071354 7.565113 8.629168 7.012020 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681212 6.871163 0.000000 19 C 1.387753 2.791084 8.042887 0.000000 20 C 2.762648 1.394968 8.207001 2.430596 0.000000 21 C 3.833175 4.349128 6.862228 4.599579 5.043256 22 C 6.704691 7.352597 1.374930 8.057042 8.617791 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956468 7.852174 1.474275 9.311262 9.223083 25 C 4.978978 4.408319 7.282299 5.663759 5.153861 26 C 9.169273 9.210802 2.517324 10.538452 10.578884 27 C 8.163133 7.639654 2.491490 9.469042 9.013880 28 C 10.367618 10.208160 3.789811 11.729841 11.589796 29 C 9.485692 8.809743 3.773640 10.775172 10.174510 30 C 10.517391 10.035926 4.287102 11.845273 11.413818 31 C 11.864780 11.255453 5.718507 13.178625 12.624207 32 H 2.750898 3.876259 4.322156 3.984882 4.845096 33 H 4.150764 4.513164 3.659604 5.485802 5.770648 34 H 2.899230 4.129369 4.836620 4.174891 5.123204 35 H 4.565004 3.869966 4.131132 5.585950 5.018154 36 H 3.362836 3.040207 5.372688 4.148711 3.879365 37 H 4.544094 4.663769 4.312586 5.509212 5.608111 38 H 4.045937 2.920621 4.973366 5.105833 4.245602 39 H 3.357272 1.083061 6.672904 3.874106 2.149084 40 H 2.155442 3.874022 8.688257 1.083000 3.416620 41 H 3.846384 2.168138 8.978573 3.405881 1.083820 42 H 3.758630 4.831669 7.139732 4.450817 5.403216 43 H 7.626685 8.394304 2.219661 8.967368 9.645771 44 H 5.869243 4.967881 7.983637 6.454355 5.624053 45 H 9.290042 9.599438 2.749767 10.661450 10.941689 46 H 7.407766 6.687160 2.681327 8.668667 8.049187 47 H 11.295233 11.234977 4.663497 12.666215 12.615492 48 H 9.825501 8.892499 4.640289 11.060904 10.224652 21 22 23 24 25 21 C 0.000000 22 C 6.943747 0.000000 23 C 5.130306 8.900369 0.000000 24 C 7.839784 2.544290 9.852859 0.000000 25 C 2.099301 7.726469 5.714974 7.955421 0.000000 26 C 8.875182 3.033592 11.155463 1.407359 9.061678 27 C 8.005816 3.787587 9.819193 1.406742 7.766182 28 C 9.906626 4.420052 12.263450 2.432184 9.877015 29 C 9.132922 4.971544 11.056255 2.432801 8.698295 30 C 10.030249 5.233262 12.225954 2.812984 9.717337 31 C 11.251842 6.640945 13.499047 4.244404 10.786751 32 H 4.990047 4.226807 4.861771 5.705605 6.084203 33 H 3.204180 3.880200 6.150010 4.680603 3.884508 34 H 2.654903 4.680615 5.113582 6.093719 4.152867 35 H 6.456104 4.891788 5.747501 4.941336 6.583142 36 H 6.208139 5.794543 4.340696 6.430780 6.653403 37 H 7.054750 4.629011 5.956882 5.383517 7.647209 38 H 3.701921 5.725656 5.151948 5.657174 3.169138 39 H 4.719673 7.344110 3.376254 7.485186 4.333118 40 H 5.114507 8.551396 2.165327 10.020874 6.413969 41 H 5.820782 9.491716 2.147167 9.899289 5.615317 42 H 1.080709 7.015491 5.214588 8.233797 3.158159 43 H 7.691466 1.079838 9.873626 2.951798 8.542220 44 H 3.144191 8.541921 6.317289 8.514304 1.081201 45 H 9.025797 2.735235 11.396478 2.167968 9.439339 46 H 7.415042 4.055584 8.920471 2.150531 7.071717 47 H 10.751747 5.077397 13.250587 3.414141 10.781604 48 H 9.458885 5.912897 11.210302 3.415039 8.798391 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161352 8.101706 7.543623 8.420740 33 H 5.753148 5.001420 6.857110 6.237644 7.073192 34 H 7.117997 6.557270 8.337223 7.862547 8.673881 35 H 6.287017 4.730633 7.231974 5.922369 7.082204 36 H 7.731976 6.402551 8.796784 7.649065 8.767485 37 H 6.554505 5.575715 7.657488 6.834725 7.786483 38 H 6.978252 5.316547 7.832700 6.389685 7.582407 39 H 8.873331 7.093619 9.763103 8.171232 9.456945 40 H 11.189113 10.287429 12.429447 11.621104 12.635049 41 H 11.280716 9.560067 12.219473 10.643709 11.936063 42 H 9.201889 8.560049 10.313893 9.743695 10.567805 43 H 2.922724 4.331396 4.262081 5.333497 5.311483 44 H 9.617344 8.175475 10.319331 8.984345 10.033964 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391539 3.253419 0.000000 34 H 10.035079 2.624601 1.777895 0.000000 35 H 8.327121 3.063754 4.293686 4.776395 0.000000 36 H 10.051177 2.499672 4.737258 4.548959 1.775327 37 H 9.100342 2.477620 4.869490 4.902228 1.773601 38 H 8.749135 4.050800 2.623461 3.475721 3.515343 39 H 10.607608 4.338714 4.556627 4.591120 3.577910 40 H 13.995239 4.506994 6.160088 4.655285 6.451543 41 H 13.084067 5.825247 6.625249 6.122084 5.582192 42 H 11.835821 4.954632 3.585175 2.555092 6.888361 43 H 6.648647 5.159466 4.729078 5.471389 5.943894 44 H 11.004896 7.017023 4.781385 5.205468 7.182835 45 H 4.589039 6.864613 5.936717 7.126569 6.755742 46 H 4.603403 5.596522 4.538645 6.066357 3.864329 47 H 2.682276 8.978472 7.732624 9.167367 8.254005 48 H 2.681948 8.070713 6.738366 8.390556 6.131532 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018531 4.843078 0.000000 39 H 3.206404 4.744480 2.431733 0.000000 40 H 4.945095 6.147856 6.083875 4.957020 0.000000 41 H 4.553719 6.319082 4.792304 2.498936 4.304749 42 H 6.468380 7.230281 4.530649 5.379818 4.749969 43 H 6.824723 5.582058 6.726620 8.407049 9.393812 44 H 7.344636 8.397323 3.695711 4.728293 7.239854 45 H 8.044837 6.774747 7.494870 9.373485 11.223219 46 H 5.568628 4.952963 4.426642 6.084784 9.539677 47 H 9.784085 8.576084 8.855117 10.816769 13.327647 48 H 7.891397 7.240238 6.482643 8.148013 11.964940 41 42 43 44 45 41 H 0.000000 42 H 6.270192 0.000000 43 H 10.538545 7.691850 0.000000 44 H 5.900392 4.174195 9.359130 0.000000 45 H 11.714864 9.230525 2.256944 10.077044 0.000000 46 H 8.548117 8.031605 4.806127 7.457801 4.302994 47 H 13.267244 11.111906 4.707953 11.229738 2.452758 48 H 10.590167 10.157985 6.355353 8.966853 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690233 0.0620586 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1363146019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 1.73D-15 for 2804 2621. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2301 2167. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 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 0.000000648 -0.000003490 -0.000002511 2 9 0.000000386 -0.000002884 -0.000000968 3 9 -0.000000133 0.000000841 -0.000000221 4 8 -0.000000248 0.000001573 0.000000533 5 7 -0.000000140 -0.000001529 0.000003244 6 7 0.000000153 -0.000000183 -0.000001405 7 7 -0.000000470 0.000000201 0.000004122 8 7 -0.000000365 -0.000001385 0.000005670 9 7 -0.000000464 0.000003556 0.000000010 10 6 0.000000124 -0.000000067 0.000000248 11 6 0.000000156 -0.000000360 -0.000001793 12 6 0.000000047 -0.000001482 0.000001453 13 6 -0.000000173 0.000000178 -0.000000168 14 6 0.000000267 0.000000978 -0.000003311 15 6 0.000000473 -0.000001055 -0.000001836 16 6 0.000000179 -0.000001333 -0.000000137 17 6 -0.000000321 0.000001862 0.000000327 18 6 0.000000206 -0.000001074 -0.000001707 19 6 0.000000311 -0.000001052 -0.000000410 20 6 -0.000000332 0.000002097 0.000000328 21 6 -0.000000081 -0.000002333 0.000004285 22 6 0.000000578 -0.000002850 -0.000002060 23 6 0.000000002 0.000000714 -0.000000339 24 6 0.000000237 -0.000000117 -0.000001294 25 6 -0.000000864 0.000000119 0.000006028 26 6 0.000000396 -0.000000935 -0.000001513 27 6 -0.000000158 0.000001783 -0.000000941 28 6 0.000000036 -0.000000141 -0.000000990 29 6 -0.000000307 0.000002663 -0.000000353 30 6 -0.000000170 0.000001831 -0.000000746 31 6 -0.000000287 0.000002720 -0.000000221 32 1 0.000000482 -0.000001637 -0.000002367 33 1 0.000000009 -0.000001652 0.000001612 34 1 0.000000226 -0.000002966 0.000000993 35 1 0.000000027 0.000002316 -0.000002741 36 1 0.000000177 0.000001558 -0.000003234 37 1 0.000000388 0.000000771 -0.000004552 38 1 -0.000000381 0.000001658 0.000001995 39 1 -0.000000409 0.000002977 0.000000763 40 1 0.000000346 -0.000002218 -0.000000870 41 1 -0.000000514 0.000003421 0.000000593 42 1 -0.000000039 -0.000003680 0.000003954 43 1 0.000000751 -0.000003879 -0.000002362 44 1 -0.000000865 0.000001046 0.000006783 45 1 0.000000564 -0.000002361 -0.000001979 46 1 -0.000000199 0.000002418 -0.000000556 47 1 0.000000261 -0.000000728 -0.000001336 48 1 -0.000000512 0.000004112 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006783 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000255 RMS 0.000000050 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 110 DE= -5.18D-11 DEPred=-1.06D-11 R= 4.91D+00 Trust test= 4.91D+00 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00047 0.00241 0.00304 0.00361 0.00528 Eigenvalues --- 0.00693 0.00951 0.01424 0.01454 0.01474 Eigenvalues --- 0.01737 0.01769 0.01977 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02104 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02166 0.02174 0.02193 Eigenvalues --- 0.02201 0.02228 0.02236 0.02274 0.02411 Eigenvalues --- 0.02445 0.02712 0.02892 0.03753 0.04593 Eigenvalues --- 0.04822 0.04928 0.05300 0.05491 0.05511 Eigenvalues --- 0.05624 0.05838 0.05886 0.06387 0.07051 Eigenvalues --- 0.07815 0.08037 0.08153 0.09413 0.12581 Eigenvalues --- 0.14137 0.14696 0.15638 0.15989 0.16002 Eigenvalues --- 0.16003 0.16004 0.16006 0.16017 0.16049 Eigenvalues --- 0.16052 0.16114 0.16146 0.16407 0.17360 Eigenvalues --- 0.17699 0.18712 0.19424 0.20107 0.21946 Eigenvalues --- 0.22457 0.22706 0.23019 0.23973 0.24012 Eigenvalues --- 0.24268 0.24403 0.24918 0.24991 0.25041 Eigenvalues --- 0.25117 0.25554 0.25760 0.26165 0.26566 Eigenvalues --- 0.27322 0.28526 0.28741 0.28985 0.30022 Eigenvalues --- 0.31114 0.31786 0.32869 0.34330 0.34434 Eigenvalues --- 0.34559 0.34604 0.34749 0.34834 0.35160 Eigenvalues --- 0.35306 0.35436 0.35469 0.35539 0.35620 Eigenvalues --- 0.35673 0.35685 0.35737 0.35990 0.36176 Eigenvalues --- 0.36197 0.40730 0.41132 0.41434 0.41806 Eigenvalues --- 0.42383 0.42547 0.43618 0.44346 0.45425 Eigenvalues --- 0.45583 0.46220 0.46396 0.46810 0.47140 Eigenvalues --- 0.47196 0.47715 0.48885 0.49302 0.50901 Eigenvalues --- 0.51317 0.53240 0.53699 0.55043 0.59401 Eigenvalues --- 0.61988 0.63815 1.25650 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-3.68002031D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17025 0.82975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 -0.00000 2.97106 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 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 0.00000 -0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 0.00000 0.00000 -0.00000 0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 -0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 0.00000 -0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 -0.00000 -0.00000 0.00000 -0.00000 2.70499 A1 1.55801 0.00000 -0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 -0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 -0.00000 -0.00000 0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 -0.00000 0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 -0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 0.00000 1.96251 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 -0.00000 -0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 0.00000 1.90409 A11 1.93043 0.00000 -0.00000 0.00000 -0.00000 1.93043 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 -0.00000 0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 -0.00000 0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A19 1.89466 0.00000 -0.00000 0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 -0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 0.00000 1.88910 A23 1.87306 0.00000 0.00000 -0.00000 0.00000 1.87306 A24 1.89739 0.00000 0.00000 -0.00000 0.00000 1.89739 A25 1.94228 -0.00000 -0.00000 0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 0.00000 -0.00000 0.00000 -0.00000 2.11001 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 -0.00000 0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 -0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 -0.00000 0.00000 1.88943 A36 1.97868 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0.00000 1.92913 A55 2.14359 0.00000 0.00000 0.00000 0.00000 2.14359 A56 2.21045 -0.00000 -0.00000 0.00000 -0.00000 2.21045 A57 1.92705 -0.00000 -0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A59 2.25222 -0.00000 -0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 -0.00000 -0.00000 0.00000 -0.00000 2.06865 A61 2.08414 0.00000 0.00000 -0.00000 0.00000 2.08414 A62 2.13039 0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 0.00000 0.00000 -0.00000 0.00000 2.12470 A64 2.08917 -0.00000 -0.00000 0.00000 -0.00000 2.08917 A65 2.06932 -0.00000 0.00000 0.00000 0.00000 2.06932 A66 2.00289 0.00000 0.00000 -0.00000 0.00000 2.00289 A67 2.12317 -0.00000 -0.00000 0.00000 -0.00000 2.12317 A68 2.15712 -0.00000 0.00000 -0.00000 0.00000 2.15712 A69 2.11127 0.00000 -0.00000 0.00000 -0.00000 2.11127 A70 2.10106 0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 -0.00000 -0.00000 0.00000 0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000195 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.584139D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778945 2.571636 2 9 0 -3.577954 -1.141540 1.742132 3 9 0 -7.049219 -1.128234 -1.422042 4 8 0 -0.882560 0.275594 -1.278990 5 7 0 -2.123234 2.064602 0.713501 6 7 0 1.551771 -1.020307 0.239906 7 7 0 -1.800109 2.771373 -0.406066 8 7 0 -3.448415 3.818606 0.736228 9 7 0 8.669041 0.995214 -1.657413 10 6 0 -1.573942 -0.217073 -0.145675 11 6 0 -0.893067 -1.575048 0.259512 12 6 0 -1.444160 0.809584 1.015625 13 6 0 -3.058588 -0.466743 -0.481634 14 6 0 -0.817741 -2.545979 -0.933344 15 6 0 0.480081 -1.401020 0.869805 16 6 0 -3.987632 -0.912021 0.464214 17 6 0 -3.547640 -0.258106 -1.777351 18 6 0 2.666314 -0.991898 1.061877 19 6 0 -5.326998 -1.141936 0.182975 20 6 0 -4.884457 -0.474664 -2.111955 21 6 0 -3.106119 2.705549 1.374911 22 6 0 2.426611 -1.372688 2.361097 23 6 0 -5.751803 -0.913179 -1.120133 24 6 0 3.961481 -0.571614 0.496730 25 6 0 -2.626087 3.808182 -0.345796 26 6 0 5.140297 -0.573739 1.265525 27 6 0 4.034174 -0.154716 -0.844850 28 6 0 6.350460 -0.172451 0.718019 29 6 0 5.239579 0.248545 -1.403882 30 6 0 6.409270 0.242991 -0.624709 31 6 0 7.655328 0.657646 -1.194240 32 1 0 -1.532356 -2.017110 1.027983 33 1 0 -0.385856 1.023957 1.176983 34 1 0 -1.875808 0.421026 1.936869 35 1 0 -0.169070 -2.144309 -1.712793 36 1 0 -1.810874 -2.717459 -1.355355 37 1 0 -0.414373 -3.507614 -0.605145 38 1 0 -1.073542 1.232835 -1.346112 39 1 0 -2.850970 0.076239 -2.536223 40 1 0 -6.007231 -1.485319 0.952559 41 1 0 -5.250229 -0.309635 -3.118753 42 1 0 -3.528034 2.336148 2.298741 43 1 0 3.116162 -1.435515 3.189725 44 1 0 -2.627415 4.577372 -1.105625 45 1 0 5.118948 -0.893864 2.301310 46 1 0 3.130198 -0.150685 -1.441458 47 1 0 7.251167 -0.179626 1.321755 48 1 0 5.281572 0.568387 -2.439296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664943 4.289592 6.326047 0.000000 5 N 5.154151 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346537 8.760749 3.148392 4.821474 7 N 6.012486 4.804829 6.617575 2.798715 1.362852 8 N 7.242309 5.062773 6.488077 4.816393 2.198442 9 N 9.384058 12.888426 15.862791 9.586144 11.101263 10 C 3.910517 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868653 12 C 3.741711 2.981237 6.412023 2.421941 1.458592 13 C 5.065700 2.381224 4.152959 2.433503 2.951431 14 C 3.921368 4.092603 6.409379 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047154 4.337305 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282995 10.028958 4.436294 5.692392 19 C 6.574147 2.343102 2.354211 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043636 3.893273 6.169998 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188226 5.935539 23 C 7.539404 3.601434 1.349327 5.014773 5.039435 24 C 3.997842 7.662828 11.190488 5.228353 6.634786 25 C 7.157119 5.455753 6.714954 4.048445 2.101200 26 C 4.722808 8.749712 12.494590 6.593234 7.747545 27 C 5.000042 8.100050 11.141027 4.954586 6.728114 28 C 6.100674 10.028028 13.603116 7.517006 8.764013 29 C 6.319860 9.464599 12.365695 6.123473 7.873525 30 C 6.794616 10.356810 13.551639 7.321198 8.826817 31 C 8.221954 11.749297 14.814349 8.546852 10.061773 32 H 2.777720 2.336900 6.101516 3.316753 4.136231 33 H 3.335406 3.898495 7.469087 2.615065 2.077556 34 H 3.494955 2.318801 6.359770 3.368894 2.063781 35 H 4.400184 4.956062 6.960847 2.559919 5.236467 36 H 4.789080 3.898784 5.474517 3.134640 5.219755 37 H 3.803983 4.595244 7.095770 3.871167 5.975670 38 H 5.272423 4.631090 6.425662 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344145 3.878646 40 H 6.968911 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952766 3.522303 6.184247 4.903527 2.135459 43 H 2.455541 6.855154 11.166816 6.235951 6.770064 44 H 8.088942 6.459040 7.225400 4.645413 3.142838 45 H 4.451576 8.718379 12.727237 7.085498 7.982660 46 H 4.934781 7.491084 10.226265 4.038606 6.095071 47 H 6.796705 10.879884 14.592098 8.551528 9.658464 48 H 7.142981 9.944818 12.488464 6.279217 8.185960 6 7 8 9 10 6 N 0.000000 7 N 5.101884 0.000000 8 N 6.975906 2.262398 0.000000 9 N 7.636602 10.692228 12.670194 0.000000 10 C 3.250221 3.008283 4.536310 10.424668 0.000000 11 C 2.507061 4.489666 5.987367 10.085374 1.572217 12 C 3.595253 2.448781 3.626198 10.462143 1.555470 13 C 4.699197 3.474893 4.472066 11.876745 1.542523 14 C 3.052667 5.432983 7.086315 10.152013 2.572171 15 C 1.300090 4.923005 6.534173 8.898755 2.579136 16 C 5.544999 4.371503 4.769023 12.974214 2.584727 17 C 5.536630 3.756598 4.790356 12.281389 2.561159 18 C 1.385153 6.022126 7.786970 6.883015 4.476417 19 C 6.880079 5.300934 5.333117 14.277379 3.879280 20 C 6.874155 4.791661 5.348508 13.640545 3.859031 21 C 6.071752 2.209496 1.328148 12.279033 3.633383 22 C 2.321416 6.534187 8.006601 7.792517 4.860430 23 C 7.429897 5.449927 5.580454 14.556490 4.346108 24 C 2.464546 6.722092 8.616144 5.408919 5.583842 25 C 6.411852 1.326968 1.359084 11.713798 4.165301 26 C 3.758835 7.883732 9.661201 4.843265 6.870204 27 C 2.843989 6.541666 8.618366 4.844026 5.651876 28 C 4.896414 8.738504 10.580492 3.518798 7.971456 29 C 4.232252 7.544370 9.633620 3.518949 6.944347 30 C 5.093013 8.592697 10.574078 2.595936 8.010793 31 C 6.490432 9.720821 11.705190 1.164516 9.329740 32 H 3.335644 5.005773 6.149144 10.970595 2.149264 33 H 2.968421 2.749476 4.169363 9.488193 2.168208 34 H 4.087227 3.319520 3.931689 11.155376 2.198928 35 H 2.835085 5.341512 7.232438 9.379333 2.853728 36 H 4.090545 5.570327 7.055239 11.122222 2.787722 37 H 3.281239 6.433163 8.042275 10.192700 3.519002 38 H 3.805833 1.943884 4.081957 9.750451 1.947738 39 H 5.319157 3.592441 5.007114 11.589974 2.726087 40 H 7.606748 6.137195 5.892873 15.111517 4.740107 41 H 7.619242 5.362333 5.928726 14.056466 4.728937 42 H 6.427209 3.239001 2.155334 12.892553 4.038884 43 H 3.364692 7.402523 8.758943 7.761292 5.882735 44 H 7.114074 2.106050 2.154574 11.863653 5.001801 45 H 4.121909 8.284758 9.902351 5.642985 7.158251 46 H 2.464682 5.823950 7.985971 5.660257 4.879794 47 H 5.861763 9.675711 11.437209 3.502294 8.946357 48 H 4.859371 7.690084 9.841776 3.502637 7.271569 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090090 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120453 1.398578 3.830299 4.512658 17 C 3.595818 3.655859 1.400567 3.660473 4.953406 18 C 3.695003 4.488148 5.952538 4.305195 2.232462 19 C 4.455691 4.424722 2.458307 4.852927 5.853292 20 C 4.771362 4.823556 2.447817 4.713560 6.207036 21 C 4.946234 2.546739 3.675929 6.176023 5.475388 22 C 3.934193 4.642787 6.244138 4.770301 2.452292 23 C 5.093997 5.107364 2.803640 5.200567 6.560047 24 C 4.962841 5.603384 7.088692 5.365090 3.598228 25 C 5.687612 3.498859 4.298895 6.632547 6.185608 26 C 6.198077 6.732838 8.383658 6.650035 4.749590 27 C 5.245442 5.865441 7.108907 5.409903 4.138223 28 C 7.392306 7.861874 9.489782 7.729407 5.999481 29 C 6.610728 7.130298 8.379842 6.687443 5.526621 30 C 7.577021 8.042891 9.495500 7.752631 6.331795 31 C 8.953959 9.365216 10.796298 9.062239 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593206 34 H 2.786327 1.089031 2.834830 4.261543 3.163651 35 H 2.176745 4.218484 3.560799 1.090713 2.764722 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809888 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987907 40 H 5.161689 5.108049 3.433496 5.622493 6.488387 41 H 5.656749 5.729912 3.432546 5.424408 7.066553 42 H 5.137993 2.884323 3.975810 6.451917 5.663327 43 H 4.967850 5.528446 7.248788 5.805895 3.511715 44 H 6.536347 4.482859 5.100821 7.351648 7.021397 45 H 6.385709 6.901385 8.648659 6.959651 4.881137 46 H 4.594428 5.280542 6.270743 4.645625 3.732076 47 H 8.330914 8.756767 10.470229 8.705882 6.895192 48 H 7.071354 7.565060 8.629149 7.012046 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042886 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833177 4.349132 6.862222 4.599582 5.043261 22 C 6.704692 7.352600 1.374930 8.057041 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956465 7.852174 1.474276 9.311259 9.223083 25 C 4.978979 4.408322 7.282295 5.663761 5.153865 26 C 9.169276 9.210808 2.517325 10.538455 10.578888 27 C 8.163120 7.639644 2.491490 9.469032 9.013873 28 C 10.367619 10.208163 3.789811 11.729842 11.589799 29 C 9.485680 8.809733 3.773640 10.775161 10.174503 30 C 10.517384 10.035923 4.287102 11.845267 11.413816 31 C 11.864773 11.255448 5.718507 13.178619 12.624204 32 H 2.750897 3.876257 4.322156 3.984881 4.845094 33 H 4.150764 4.513165 3.659599 5.485802 5.770649 34 H 2.899229 4.129368 4.836614 4.174890 5.123203 35 H 4.565009 3.869970 4.131131 5.585956 5.018159 36 H 3.362842 3.040207 5.372688 4.148717 3.879366 37 H 4.544096 4.663769 4.312588 5.509215 5.608112 38 H 4.045937 2.920622 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688256 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758633 4.831674 7.139725 4.450821 5.403221 43 H 7.626686 8.394307 2.219661 8.967367 9.645773 44 H 5.869244 4.967884 7.983633 6.454357 5.624056 45 H 9.290051 9.599449 2.749767 10.661457 10.941698 46 H 7.407747 6.687143 2.681326 8.668651 8.049175 47 H 11.295237 11.234984 4.663497 12.666219 12.615498 48 H 9.825483 8.892483 4.640289 11.060889 10.224640 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130310 8.900369 0.000000 24 C 7.839769 2.544290 9.852858 0.000000 25 C 2.099300 7.726477 5.714976 7.955408 0.000000 26 C 8.875194 3.033593 11.155466 1.407359 9.061695 27 C 8.005764 3.787586 9.819186 1.406742 7.766125 28 C 9.906628 4.420052 12.263452 2.432184 9.877021 29 C 9.132866 4.971544 11.056247 2.432801 8.698233 30 C 10.030220 5.233262 12.225951 2.812984 9.717307 31 C 11.251808 6.640945 13.499043 4.244404 10.786715 32 H 4.990050 4.226806 4.861769 5.705605 6.084204 33 H 3.204178 3.880207 6.150010 4.680591 3.884508 34 H 2.654903 4.680618 5.113580 6.093708 4.152867 35 H 6.456105 4.891783 5.747507 4.941337 6.583142 36 H 6.208142 5.794541 4.340700 6.430782 6.653403 37 H 7.054752 4.629006 5.956884 5.383523 7.647210 38 H 3.701921 5.725663 5.151949 5.657169 3.169139 39 H 4.719676 7.344113 3.376254 7.485186 4.333122 40 H 5.114509 8.551395 2.165327 10.020871 6.413970 41 H 5.820787 9.491718 2.147167 9.899291 5.615321 42 H 1.080709 7.015494 5.214593 8.233782 3.158159 43 H 7.691472 1.079839 9.873627 2.951798 8.542230 44 H 3.144191 8.541929 6.317291 8.514291 1.081201 45 H 9.025836 2.735237 11.396485 2.167968 9.439385 46 H 7.414962 4.055582 8.920459 2.150531 7.071628 47 H 10.751765 5.077398 13.250591 3.414141 10.781628 48 H 9.458806 5.912897 11.210290 3.415039 8.798300 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727567 2.459365 2.459096 1.431420 32 H 6.831108 6.161353 8.101705 7.543624 8.420741 33 H 5.753159 5.001375 6.857113 6.237600 7.073171 34 H 7.118005 6.557235 8.337224 7.862513 8.673863 35 H 6.287007 4.730652 7.231967 5.922387 7.082209 36 H 7.731968 6.402567 8.796779 7.649080 8.767490 37 H 6.554494 5.575747 7.657483 6.834756 7.786496 38 H 6.978263 5.316515 7.832705 6.389653 7.582393 39 H 8.873337 7.093610 9.763107 8.171223 9.456942 40 H 11.189115 10.287419 12.429447 11.621094 12.635043 41 H 11.280722 9.560062 12.219478 10.643704 11.936062 42 H 9.201899 8.559998 10.313893 9.743641 10.567776 43 H 2.922725 4.331395 4.262082 5.333496 5.311483 44 H 9.617362 8.175417 10.319338 8.984281 10.033933 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391515 3.253421 0.000000 34 H 10.035058 2.624602 1.777895 0.000000 35 H 8.327127 3.063754 4.293683 4.776394 0.000000 36 H 10.051183 2.499672 4.737257 4.548961 1.775327 37 H 9.100357 2.477620 4.869490 4.902228 1.773601 38 H 8.749119 4.050800 2.623461 3.475720 3.515341 39 H 10.607604 4.338712 4.556628 4.591119 3.577912 40 H 13.995233 4.506994 6.160088 4.655284 6.451549 41 H 13.084066 5.825245 6.625250 6.122083 5.582197 42 H 11.835788 4.954635 3.585174 2.555092 6.888363 43 H 6.648646 5.159467 4.729087 5.471394 5.943890 44 H 11.004859 7.017024 4.781385 5.205468 7.182834 45 H 4.589039 6.864611 5.936751 7.126596 6.755722 46 H 4.603403 5.596524 4.538574 6.066304 3.864366 47 H 2.682276 8.978471 7.732639 9.167379 8.253992 48 H 2.681948 8.070715 6.738306 8.390509 6.131560 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206399 4.744478 2.431734 0.000000 40 H 4.945103 6.147860 6.083875 4.957020 0.000000 41 H 4.553719 6.319083 4.792305 2.498937 4.304749 42 H 6.468385 7.230284 4.530650 5.379822 4.749972 43 H 6.824721 5.582052 6.726628 8.407053 9.393811 44 H 7.344635 8.397323 3.695711 4.728297 7.239855 45 H 8.044820 6.774718 7.494896 9.373496 11.223226 46 H 5.568656 4.953016 4.426584 6.084766 9.539662 47 H 9.784075 8.576069 8.855131 10.816776 13.327650 48 H 7.891420 7.240282 6.482594 8.147997 11.964926 41 42 43 44 45 41 H 0.000000 42 H 6.270197 0.000000 43 H 10.538548 7.691855 0.000000 44 H 5.900396 4.174195 9.359141 0.000000 45 H 11.714873 9.230563 2.256948 10.077092 0.000000 46 H 8.548107 8.031531 4.806125 7.457709 4.302994 47 H 13.267251 11.111922 4.707955 11.229764 2.452759 48 H 10.590158 10.157910 6.355352 8.966757 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690230 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365337777 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 250. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1646 1443. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3135 1674. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003386 -0.000002409 2 9 0.000000456 -0.000002922 -0.000000800 3 9 -0.000000078 0.000000853 -0.000000220 4 8 -0.000000263 0.000001584 0.000000632 5 7 -0.000000261 -0.000001333 0.000003359 6 7 0.000000178 -0.000000111 -0.000001511 7 7 -0.000000466 0.000000240 0.000004091 8 7 -0.000000507 -0.000001573 0.000005967 9 7 -0.000000412 0.000003552 -0.000000004 10 6 0.000000015 -0.000000067 0.000000109 11 6 0.000000214 -0.000000472 -0.000001848 12 6 0.000000059 -0.000001634 0.000001482 13 6 -0.000000062 0.000000173 0.000000011 14 6 0.000000231 0.000001104 -0.000003216 15 6 0.000000366 -0.000001153 -0.000001877 16 6 0.000000170 -0.000001240 -0.000000505 17 6 -0.000000266 0.000001856 0.000000394 18 6 0.000000296 -0.000001044 -0.000001680 19 6 0.000000242 -0.000001066 -0.000000480 20 6 -0.000000289 0.000002120 0.000000299 21 6 -0.000000175 -0.000002313 0.000004308 22 6 0.000000566 -0.000002900 -0.000002117 23 6 -0.000000086 0.000000649 -0.000000175 24 6 0.000000161 -0.000000097 -0.000001322 25 6 -0.000000612 0.000000089 0.000005757 26 6 0.000000310 -0.000000955 -0.000001487 27 6 -0.000000127 0.000001738 -0.000000806 28 6 0.000000150 -0.000000049 -0.000001126 29 6 -0.000000268 0.000002663 -0.000000409 30 6 -0.000000154 0.000001817 -0.000000688 31 6 -0.000000381 0.000002703 -0.000000192 32 1 0.000000468 -0.000001634 -0.000002367 33 1 0.000000028 -0.000001664 0.000001592 34 1 0.000000256 -0.000002930 0.000001007 35 1 0.000000021 0.000002283 -0.000002755 36 1 0.000000183 0.000001555 -0.000003243 37 1 0.000000407 0.000000754 -0.000004561 38 1 -0.000000404 0.000001644 0.000001982 39 1 -0.000000449 0.000002991 0.000000718 40 1 0.000000366 -0.000002213 -0.000000886 41 1 -0.000000499 0.000003429 0.000000579 42 1 0.000000038 -0.000003655 0.000003845 43 1 0.000000719 -0.000003892 -0.000002346 44 1 -0.000000882 0.000001091 0.000006772 45 1 0.000000549 -0.000002348 -0.000001968 46 1 -0.000000221 0.000002400 -0.000000588 47 1 0.000000237 -0.000000719 -0.000001331 48 1 -0.000000508 0.000004079 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006772 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000021 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 111 DE= 2.41D-11 DEPred=-1.58D-11 R=-1.52D+00 Trust test=-1.52D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00034 0.00240 0.00285 0.00356 0.00529 Eigenvalues --- 0.00695 0.00951 0.01420 0.01451 0.01471 Eigenvalues --- 0.01744 0.01773 0.01977 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02132 Eigenvalues --- 0.02144 0.02162 0.02166 0.02173 0.02193 Eigenvalues --- 0.02201 0.02228 0.02236 0.02274 0.02411 Eigenvalues --- 0.02445 0.02721 0.02894 0.03753 0.04713 Eigenvalues --- 0.04849 0.05004 0.05327 0.05502 0.05538 Eigenvalues --- 0.05625 0.05841 0.05888 0.06393 0.07102 Eigenvalues --- 0.07821 0.08031 0.08165 0.09416 0.12618 Eigenvalues --- 0.14249 0.14800 0.15729 0.15990 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16018 0.16051 Eigenvalues --- 0.16052 0.16115 0.16151 0.16436 0.17421 Eigenvalues --- 0.17702 0.18725 0.19460 0.20112 0.21960 Eigenvalues --- 0.22456 0.22713 0.23085 0.23985 0.24033 Eigenvalues --- 0.24291 0.24413 0.24915 0.24992 0.25050 Eigenvalues --- 0.25149 0.25558 0.25760 0.26162 0.26575 Eigenvalues --- 0.27322 0.28533 0.28766 0.29050 0.30219 Eigenvalues --- 0.31429 0.31793 0.32928 0.34355 0.34435 Eigenvalues --- 0.34560 0.34613 0.34752 0.34852 0.35160 Eigenvalues --- 0.35373 0.35437 0.35474 0.35539 0.35625 Eigenvalues --- 0.35675 0.35694 0.35751 0.35986 0.36181 Eigenvalues --- 0.36209 0.40785 0.41159 0.41437 0.41851 Eigenvalues --- 0.42403 0.42564 0.43611 0.44482 0.45473 Eigenvalues --- 0.45615 0.46265 0.46428 0.46828 0.47143 Eigenvalues --- 0.47226 0.47743 0.48902 0.49412 0.51186 Eigenvalues --- 0.51363 0.53296 0.53722 0.55031 0.59507 Eigenvalues --- 0.62150 0.63868 1.25786 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-6.16584420D-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: 0.62718 0.37282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-2.815420D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778965 2.571629 2 9 0 -3.577952 -1.141536 1.742134 3 9 0 -7.049224 -1.128225 -1.422032 4 8 0 -0.882561 0.275589 -1.278996 5 7 0 -2.123226 2.064600 0.713498 6 7 0 1.551768 -1.020310 0.239904 7 7 0 -1.800103 2.771370 -0.406071 8 7 0 -3.448398 3.818610 0.736230 9 7 0 8.669034 0.995234 -1.657406 10 6 0 -1.573941 -0.217076 -0.145679 11 6 0 -0.893069 -1.575053 0.259507 12 6 0 -1.444155 0.809580 1.015621 13 6 0 -3.058589 -0.466744 -0.481634 14 6 0 -0.817744 -2.545983 -0.933350 15 6 0 0.480079 -1.401028 0.869801 16 6 0 -3.987632 -0.912018 0.464217 17 6 0 -3.547644 -0.258107 -1.777351 18 6 0 2.666312 -0.991905 1.061875 19 6 0 -5.326999 -1.141929 0.182981 20 6 0 -4.884462 -0.474662 -2.111951 21 6 0 -3.106105 2.705552 1.374911 22 6 0 2.426610 -1.372705 2.361093 23 6 0 -5.751807 -0.913173 -1.120126 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626075 3.808182 -0.345798 26 6 0 5.140291 -0.573722 1.265532 27 6 0 4.034174 -0.154728 -0.844852 28 6 0 6.350453 -0.172429 0.718027 29 6 0 5.239578 0.248539 -1.403882 30 6 0 6.409265 0.243001 -0.624704 31 6 0 7.655322 0.657661 -1.194234 32 1 0 -1.532359 -2.017114 1.027978 33 1 0 -0.385850 1.023951 1.176976 34 1 0 -1.875801 0.421023 1.936866 35 1 0 -0.169072 -2.144313 -1.712798 36 1 0 -1.810878 -2.717461 -1.355361 37 1 0 -0.414378 -3.507619 -0.605151 38 1 0 -1.073540 1.232830 -1.346117 39 1 0 -2.850975 0.076235 -2.536224 40 1 0 -6.007231 -1.485309 0.952567 41 1 0 -5.250236 -0.309633 -3.118748 42 1 0 -3.528018 2.336153 2.298744 43 1 0 3.116160 -1.435539 3.189720 44 1 0 -2.627403 4.577372 -1.105627 45 1 0 5.118940 -0.893836 2.301321 46 1 0 3.130200 -0.150710 -1.441464 47 1 0 7.251158 -0.179590 1.321768 48 1 0 5.281573 0.568372 -2.439299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154158 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148392 4.821467 7 N 6.012494 4.804827 6.617574 2.798714 1.362852 8 N 7.242315 5.062774 6.488082 4.816395 2.198443 9 N 9.384058 12.888419 15.862790 9.586139 11.101243 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741717 2.981236 6.412023 2.421942 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092607 6.409383 2.843403 5.066938 15 C 1.766359 4.158836 7.875108 3.047156 4.337304 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763305 3.691647 18 C 2.552493 6.282990 10.028958 4.436296 5.692386 19 C 6.574145 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043642 3.893274 6.170002 4.229905 1.346974 22 C 1.723820 6.040803 10.206038 5.188230 5.935540 23 C 7.539402 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190488 5.228353 6.634775 25 C 7.157127 5.455753 6.714956 4.048446 2.101200 26 C 4.722809 8.749704 12.494588 6.593231 7.747526 27 C 5.000042 8.100046 11.141029 4.954588 6.728109 28 C 6.100675 10.028020 13.603115 7.517002 8.763992 29 C 6.319860 9.464595 12.365696 6.123473 7.873516 30 C 6.794617 10.356803 13.551639 7.321195 8.826801 31 C 8.221954 11.749290 14.814349 8.546848 10.061755 32 H 2.777719 2.336901 6.101514 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615066 2.077556 34 H 3.494960 2.318799 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960852 2.559917 5.236467 36 H 4.789077 3.898790 5.474521 3.134637 5.219755 37 H 3.803976 4.595247 7.095773 3.871166 5.975670 38 H 5.272429 4.631090 6.425662 0.978411 2.456766 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952771 3.522305 6.184252 4.903528 2.135459 43 H 2.455541 6.855150 11.166814 6.235957 6.770068 44 H 8.088950 6.459040 7.225403 4.645414 3.142838 45 H 4.451578 8.718370 12.727235 7.085495 7.982637 46 H 4.934780 7.491083 10.226269 4.038611 6.095075 47 H 6.796706 10.879874 14.592095 8.551523 9.658439 48 H 7.142981 9.944815 12.488467 6.279218 8.185956 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975898 2.262398 0.000000 9 N 7.636601 10.692208 12.670166 0.000000 10 C 3.250218 3.008282 4.536311 10.424662 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595245 2.448781 3.626198 10.462128 1.555470 13 C 4.699196 3.474892 4.472069 11.876741 1.542523 14 C 3.052670 5.432982 7.086317 10.152017 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544998 4.371502 4.769025 12.974209 2.584728 17 C 5.536630 3.756599 4.790361 12.281387 2.561159 18 C 1.385154 6.022123 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333120 14.277375 3.879280 20 C 6.874156 4.791661 5.348513 13.640545 3.859031 21 C 6.071744 2.209496 1.328148 12.279008 3.633384 22 C 2.321416 6.534191 8.006600 7.792518 4.860431 23 C 7.429897 5.449926 5.580459 14.556488 4.346108 24 C 2.464546 6.722083 8.616130 5.408919 5.583839 25 C 6.411845 1.326968 1.359084 11.713774 4.165302 26 C 3.758836 7.883715 9.661176 4.843266 6.870198 27 C 2.843988 6.541663 8.618360 4.844026 5.651875 28 C 4.896415 8.738484 10.580463 3.518798 7.971449 29 C 4.232251 7.544362 9.633609 3.518949 6.944344 30 C 5.093013 8.592681 10.574056 2.595936 8.010788 31 C 6.490432 9.720803 11.705165 1.164516 9.329734 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968412 2.749477 4.169362 9.488175 2.168208 34 H 4.087218 3.319520 3.931690 11.155360 2.198928 35 H 2.835088 5.341511 7.232439 9.379337 2.853728 36 H 4.090548 5.570326 7.055243 11.122225 2.787721 37 H 3.281244 6.433162 8.042277 10.192709 3.519002 38 H 3.805830 1.943884 4.081958 9.750441 1.947738 39 H 5.319158 3.592442 5.007120 11.589973 2.726087 40 H 7.606746 6.137194 5.892876 15.111513 4.740107 41 H 7.619244 5.362333 5.928732 14.056468 4.728937 42 H 6.427200 3.239001 2.155334 12.892528 4.038886 43 H 3.364692 7.402529 8.758945 7.761295 5.882737 44 H 7.114068 2.106050 2.154574 11.863628 5.001801 45 H 4.121911 8.284736 9.902320 5.642984 7.158245 46 H 2.464680 5.823956 7.985975 5.660257 4.879796 47 H 5.861764 9.675686 11.437174 3.502294 8.946350 48 H 4.859370 7.690081 9.841770 3.502637 7.271568 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823557 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642788 6.244138 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200571 6.560047 24 C 4.962841 5.603375 7.088691 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198079 6.732823 8.383654 6.650043 4.749590 27 C 5.245442 5.865436 7.108908 5.409902 4.138223 28 C 7.392307 7.861858 9.489777 7.729415 5.999481 29 C 6.610727 7.130290 8.379841 6.687443 5.526620 30 C 7.577020 8.042878 9.495497 7.752635 6.331795 31 C 8.953958 9.365202 10.796295 9.062243 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108048 3.433496 5.622498 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451920 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021398 45 H 6.385712 6.901367 8.648655 6.959662 4.881140 46 H 4.594426 5.280543 6.270746 4.645619 3.732074 47 H 8.330915 8.756748 10.470224 8.705891 6.895193 48 H 7.071353 7.565055 8.629149 7.012043 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349136 6.862214 4.599585 5.043265 22 C 6.704690 7.352601 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852175 1.474276 9.311257 9.223084 25 C 4.978980 4.408326 7.282290 5.663762 5.153868 26 C 9.169270 9.210806 2.517325 10.538450 10.578888 27 C 8.163119 7.639647 2.491490 9.469032 9.013876 28 C 10.367613 10.208162 3.789811 11.729837 11.589798 29 C 9.485678 8.809735 3.773640 10.775160 10.174505 30 C 10.517380 10.035922 4.287102 11.845264 11.413817 31 C 11.864768 11.255448 5.718507 13.178616 12.624205 32 H 2.750896 3.876255 4.322157 3.984879 4.845091 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836607 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585961 5.018163 36 H 3.362848 3.040207 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509219 5.608113 38 H 4.045938 2.920624 4.973366 5.105834 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758636 4.831678 7.139716 4.450825 5.403226 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869244 4.967887 7.983629 6.454358 5.624059 45 H 9.290045 9.599447 2.749769 10.661452 10.941697 46 H 7.407748 6.687148 2.681326 8.668653 8.049180 47 H 11.295230 11.234982 4.663498 12.666213 12.615497 48 H 9.825483 8.892486 4.640288 11.060890 10.224644 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130314 8.900368 0.000000 24 C 7.839755 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955396 0.000000 26 C 8.875170 3.033594 11.155464 1.407359 9.061673 27 C 8.005757 3.787587 9.819187 1.406742 7.766121 28 C 9.906602 4.420054 12.263450 2.432184 9.876996 29 C 9.132854 4.971545 11.056249 2.432801 8.698224 30 C 10.030199 5.233263 12.225950 2.812984 9.717288 31 C 11.251785 6.640946 13.499042 4.244404 10.786693 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880208 6.150010 4.680579 3.884507 34 H 2.654903 4.680616 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340705 6.430785 6.653404 37 H 7.054753 4.629003 5.956887 5.383529 7.647210 38 H 3.701922 5.725667 5.151949 5.657165 3.169139 39 H 4.719680 7.344116 3.376254 7.485188 4.333126 40 H 5.114511 8.551391 2.165327 10.020868 6.413971 41 H 5.820792 9.491719 2.147166 9.899293 5.615325 42 H 1.080709 7.015491 5.214597 8.233767 3.158159 43 H 7.691473 1.079838 9.873626 2.951799 8.542234 44 H 3.144191 8.541932 6.317293 8.514280 1.081201 45 H 9.025807 2.735239 11.396483 2.167969 9.439358 46 H 7.414965 4.055582 8.920463 2.150531 7.071634 47 H 10.751733 5.077399 13.250588 3.414141 10.781597 48 H 9.458799 5.912897 11.210293 3.415039 8.798296 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753141 5.001368 6.857093 6.237590 7.073155 34 H 7.117988 6.557229 8.337206 7.862504 8.673849 35 H 6.287014 4.730651 7.231974 5.922387 7.082213 36 H 7.731975 6.402566 8.796786 7.649080 8.767494 37 H 6.554506 5.575747 7.657495 6.834758 7.786504 38 H 6.978254 5.316514 7.832695 6.389650 7.582386 39 H 8.873337 7.093614 9.763107 8.171225 9.456942 40 H 11.189110 10.287418 12.429441 11.621092 12.635039 41 H 11.280723 9.560066 12.219478 10.643708 11.936064 42 H 9.201874 8.559990 10.313866 9.743629 10.567755 43 H 2.922727 4.331396 4.262084 5.333498 5.311484 44 H 9.617340 8.175413 10.319313 8.984272 10.033914 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391498 3.253423 0.000000 34 H 10.035043 2.624604 1.777895 0.000000 35 H 8.327131 3.063754 4.293680 4.776393 0.000000 36 H 10.051186 2.499672 4.737256 4.548962 1.775327 37 H 9.100365 2.477619 4.869489 4.902228 1.773601 38 H 8.749110 4.050800 2.623461 3.475721 3.515340 39 H 10.607604 4.338709 4.556629 4.591120 3.577913 40 H 13.995229 4.506993 6.160087 4.655283 6.451555 41 H 13.084068 5.825242 6.625251 6.122083 5.582202 42 H 11.835764 4.954638 3.585172 2.555093 6.888365 43 H 6.648648 5.159466 4.729091 5.471394 5.943887 44 H 11.004836 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864615 5.936730 7.126576 6.755732 46 H 4.603403 5.596522 4.538574 6.066303 3.864359 47 H 2.682276 8.978473 7.732616 9.167358 8.254001 48 H 2.681948 8.070713 6.738299 8.390503 6.131557 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744476 2.431736 0.000000 40 H 4.945110 6.147864 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792307 2.498937 4.304749 42 H 6.468390 7.230286 4.530651 5.379826 4.749975 43 H 6.824719 5.582048 6.726634 8.407056 9.393806 44 H 7.344635 8.397323 3.695712 4.728301 7.239855 45 H 8.044831 6.774736 7.494886 9.373495 11.223220 46 H 5.568651 4.953008 4.426590 6.084772 9.539664 47 H 9.784083 8.576085 8.855119 10.816775 13.327643 48 H 7.891418 7.240280 6.482593 8.148001 11.964926 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538549 7.691854 0.000000 44 H 5.900401 4.174195 9.359146 0.000000 45 H 11.714873 9.230532 2.256950 10.077065 0.000000 46 H 8.548114 8.031532 4.806126 7.457716 4.302994 47 H 13.267251 11.111889 4.707956 11.229733 2.452758 48 H 10.590163 10.157903 6.355354 8.966753 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366637848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 -0.000000 0.000001 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2597. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2446 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2597. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2441 768. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 Conv=0.98D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000689 -0.000003393 -0.000002396 2 9 0.000000462 -0.000002940 -0.000000735 3 9 -0.000000096 0.000000855 -0.000000233 4 8 -0.000000268 0.000001578 0.000000688 5 7 -0.000000436 -0.000001162 0.000003489 6 7 0.000000233 -0.000000093 -0.000001519 7 7 -0.000000388 0.000000388 0.000004006 8 7 -0.000000453 -0.000001760 0.000006107 9 7 -0.000000570 0.000003478 0.000000098 10 6 -0.000000079 -0.000000087 0.000000032 11 6 0.000000260 -0.000000530 -0.000001915 12 6 0.000000107 -0.000001742 0.000001443 13 6 -0.000000012 0.000000183 0.000000012 14 6 0.000000197 0.000001155 -0.000003172 15 6 0.000000335 -0.000001128 -0.000001835 16 6 0.000000185 -0.000001202 -0.000000631 17 6 -0.000000197 0.000001862 0.000000464 18 6 0.000000322 -0.000001080 -0.000001698 19 6 0.000000180 -0.000001067 -0.000000543 20 6 -0.000000309 0.000002118 0.000000287 21 6 -0.000000270 -0.000002312 0.000004363 22 6 0.000000599 -0.000002831 -0.000002149 23 6 -0.000000037 0.000000613 -0.000000063 24 6 0.000000167 -0.000000095 -0.000001317 25 6 -0.000000552 0.000000038 0.000005582 26 6 0.000000175 -0.000000994 -0.000001525 27 6 -0.000000168 0.000001710 -0.000000670 28 6 0.000000115 -0.000000094 -0.000001038 29 6 -0.000000442 0.000002675 -0.000000494 30 6 -0.000000262 0.000001743 -0.000000559 31 6 0.000000119 0.000002908 -0.000000484 32 1 0.000000482 -0.000001653 -0.000002340 33 1 0.000000061 -0.000001660 0.000001583 34 1 0.000000241 -0.000002916 0.000001024 35 1 0.000000016 0.000002275 -0.000002747 36 1 0.000000176 0.000001549 -0.000003262 37 1 0.000000416 0.000000734 -0.000004571 38 1 -0.000000444 0.000001652 0.000001984 39 1 -0.000000454 0.000003008 0.000000700 40 1 0.000000380 -0.000002211 -0.000000891 41 1 -0.000000489 0.000003432 0.000000577 42 1 0.000000073 -0.000003635 0.000003793 43 1 0.000000751 -0.000003869 -0.000002348 44 1 -0.000000886 0.000001105 0.000006779 45 1 0.000000491 -0.000002400 -0.000001938 46 1 -0.000000222 0.000002425 -0.000000607 47 1 0.000000284 -0.000000736 -0.000001329 48 1 -0.000000484 0.000004106 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006779 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000349 RMS 0.000000046 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 112 DE= -1.18D-11 DEPred=-2.82D-12 R= 4.20D+00 Trust test= 4.20D+00 RLast= 4.32D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00055 0.00238 0.00287 0.00355 0.00526 Eigenvalues --- 0.00693 0.00951 0.01429 0.01455 0.01473 Eigenvalues --- 0.01731 0.01767 0.01978 0.02009 0.02041 Eigenvalues --- 0.02081 0.02091 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02166 0.02173 0.02193 Eigenvalues --- 0.02201 0.02228 0.02236 0.02274 0.02411 Eigenvalues --- 0.02445 0.02707 0.02889 0.03753 0.04595 Eigenvalues --- 0.04830 0.04953 0.05299 0.05492 0.05512 Eigenvalues --- 0.05624 0.05842 0.05867 0.06387 0.07067 Eigenvalues --- 0.07815 0.08015 0.08155 0.09412 0.12572 Eigenvalues --- 0.14127 0.14697 0.15654 0.15989 0.16002 Eigenvalues --- 0.16004 0.16004 0.16006 0.16018 0.16049 Eigenvalues --- 0.16053 0.16115 0.16148 0.16413 0.17406 Eigenvalues --- 0.17699 0.18690 0.19372 0.20103 0.21949 Eigenvalues --- 0.22458 0.22701 0.23041 0.23975 0.24017 Eigenvalues --- 0.24282 0.24405 0.24908 0.24989 0.25029 Eigenvalues --- 0.25126 0.25551 0.25751 0.26156 0.26566 Eigenvalues --- 0.27331 0.28520 0.28763 0.29014 0.30047 Eigenvalues --- 0.31199 0.31790 0.32877 0.34329 0.34434 Eigenvalues --- 0.34559 0.34614 0.34749 0.34839 0.35160 Eigenvalues --- 0.35313 0.35436 0.35470 0.35539 0.35622 Eigenvalues --- 0.35667 0.35687 0.35745 0.35986 0.36175 Eigenvalues --- 0.36218 0.40800 0.41150 0.41510 0.41728 Eigenvalues --- 0.42374 0.42526 0.43601 0.44348 0.45438 Eigenvalues --- 0.45648 0.46216 0.46404 0.46795 0.47145 Eigenvalues --- 0.47204 0.47725 0.48893 0.49284 0.51183 Eigenvalues --- 0.51299 0.53302 0.53701 0.55015 0.59436 Eigenvalues --- 0.62013 0.63834 1.25768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.91504355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.42553 0.57447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 -0.00000 0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 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0.00000 0.00000 0.00000 2.07520 A74 2.09633 -0.00000 -0.00000 -0.00000 -0.00000 2.09633 A75 2.09266 -0.00000 -0.00000 -0.00000 -0.00000 2.09266 A76 2.09768 0.00000 -0.00000 0.00000 0.00000 2.09768 A77 2.09285 -0.00000 0.00000 -0.00000 0.00000 2.09285 A78 2.09223 -0.00000 0.00000 -0.00000 0.00000 2.09223 A79 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A80 2.09236 -0.00000 -0.00000 -0.00000 -0.00000 2.09236 A81 2.08924 -0.00000 -0.00000 -0.00000 -0.00000 2.08924 A82 2.09637 0.00000 0.00000 -0.00000 0.00000 2.09637 A83 2.09757 0.00000 -0.00000 0.00000 0.00000 2.09757 A84 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A85 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14131 D1 0.00675 -0.00000 0.00000 -0.00000 0.00000 0.00675 D2 3.11220 -0.00000 -0.00000 0.00000 -0.00000 3.11220 D3 -0.00332 0.00000 -0.00000 0.00000 -0.00000 -0.00333 D4 3.13703 0.00000 -0.00000 0.00000 -0.00000 3.13703 D5 -2.79976 -0.00000 -0.00000 -0.00000 -0.00000 -2.79976 D6 -0.72222 -0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00195 -0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13941 D102 0.00553 -0.00000 0.00000 -0.00000 0.00000 0.00553 D103 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D104 -3.13656 0.00000 0.00000 0.00000 0.00000 -3.13656 D105 3.13987 0.00000 -0.00000 0.00000 0.00000 3.13987 D106 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D107 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 -0.00000 0.00000 -0.00000 -3.14131 D109 -0.00101 0.00000 -0.00000 0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13729 -0.00000 -0.00000 -0.00000 -0.00000 3.13729 D112 -0.00266 -0.00000 -0.00000 -0.00000 -0.00000 -0.00266 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000040 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.756335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778949 2.571634 2 9 0 -3.577953 -1.141539 1.742132 3 9 0 -7.049220 -1.128233 -1.422040 4 8 0 -0.882561 0.275594 -1.278992 5 7 0 -2.123233 2.064602 0.713501 6 7 0 1.551770 -1.020307 0.239905 7 7 0 -1.800110 2.771373 -0.406066 8 7 0 -3.448412 3.818606 0.736232 9 7 0 8.669041 0.995215 -1.657412 10 6 0 -1.573942 -0.217073 -0.145677 11 6 0 -0.893067 -1.575049 0.259510 12 6 0 -1.444159 0.809583 1.015624 13 6 0 -3.058588 -0.466743 -0.481634 14 6 0 -0.817741 -2.545979 -0.933347 15 6 0 0.480081 -1.401021 0.869803 16 6 0 -3.987632 -0.912020 0.464214 17 6 0 -3.547641 -0.258105 -1.777351 18 6 0 2.666313 -0.991899 1.061876 19 6 0 -5.326998 -1.141934 0.182976 20 6 0 -4.884458 -0.474663 -2.111954 21 6 0 -3.106117 2.705549 1.374913 22 6 0 2.426610 -1.372691 2.361096 23 6 0 -5.751804 -0.913178 -1.120131 24 6 0 3.961481 -0.571614 0.496730 25 6 0 -2.626087 3.808182 -0.345794 26 6 0 5.140295 -0.573731 1.265528 27 6 0 4.034176 -0.154723 -0.844852 28 6 0 6.350458 -0.172443 0.718022 29 6 0 5.239580 0.248539 -1.403883 30 6 0 6.409270 0.242992 -0.624708 31 6 0 7.655328 0.657647 -1.194239 32 1 0 -1.532356 -2.017111 1.027981 33 1 0 -0.385855 1.023956 1.176981 34 1 0 -1.875806 0.421025 1.936869 35 1 0 -0.169070 -2.144308 -1.712796 36 1 0 -1.810874 -2.717458 -1.355358 37 1 0 -0.414373 -3.507614 -0.605148 38 1 0 -1.073542 1.232835 -1.346113 39 1 0 -2.850972 0.076238 -2.536224 40 1 0 -6.007230 -1.485317 0.952561 41 1 0 -5.250231 -0.309635 -3.118752 42 1 0 -3.528030 2.336148 2.298744 43 1 0 3.116161 -1.435520 3.189724 44 1 0 -2.627416 4.577373 -1.105622 45 1 0 5.118945 -0.893850 2.301315 46 1 0 3.130200 -0.150698 -1.441461 47 1 0 7.251164 -0.179612 1.321761 48 1 0 5.281575 0.568375 -2.439299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664944 4.289592 6.326047 0.000000 5 N 5.154152 3.667919 6.246605 2.951245 0.000000 6 N 2.575284 5.346536 8.760750 3.148393 4.821473 7 N 6.012488 4.804827 6.617574 2.798715 1.362852 8 N 7.242309 5.062772 6.488079 4.816394 2.198442 9 N 9.384058 12.888425 15.862792 9.586144 11.101261 10 C 3.910517 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397301 2.406653 3.868652 12 C 3.741711 2.981236 6.412023 2.421941 1.458593 13 C 5.065700 2.381224 4.152959 2.433504 2.951431 14 C 3.921367 4.092605 6.409380 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047155 4.337305 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310492 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282994 10.028958 4.436295 5.692391 19 C 6.574146 2.343101 2.354211 4.888738 4.563709 20 C 7.453143 4.123792 2.364176 4.155947 4.696321 21 C 6.043635 3.893272 6.169999 4.229904 1.346974 22 C 1.723820 6.040806 10.206039 5.188227 5.935539 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662826 11.190488 5.228354 6.634784 25 C 7.157120 5.455752 6.714954 4.048446 2.101200 26 C 4.722808 8.749709 12.494589 6.593234 7.747540 27 C 5.000042 8.100049 11.141029 4.954589 6.728116 28 C 6.100674 10.028026 13.603116 7.517005 8.764008 29 C 6.319860 9.464599 12.365696 6.123475 7.873527 30 C 6.794617 10.356809 13.551640 7.321198 8.826816 31 C 8.221954 11.749296 14.814350 8.546853 10.061772 32 H 2.777720 2.336901 6.101515 3.316753 4.136231 33 H 3.335408 3.898495 7.469087 2.615065 2.077556 34 H 3.494954 2.318800 6.359770 3.368894 2.063781 35 H 4.400184 4.956063 6.960848 2.559918 5.236468 36 H 4.789079 3.898786 5.474518 3.134639 5.219755 37 H 3.803982 4.595245 7.095770 3.871167 5.975670 38 H 5.272424 4.631089 6.425662 0.978411 2.456766 39 H 6.527212 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267305 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952765 3.522302 6.184249 4.903527 2.135459 43 H 2.455541 6.855152 11.166815 6.235953 6.770065 44 H 8.088943 6.459039 7.225400 4.645414 3.142838 45 H 4.451577 8.718376 12.727236 7.085497 7.982652 46 H 4.934781 7.491085 10.226267 4.038610 6.095078 47 H 6.796705 10.879881 14.592097 8.551527 9.658457 48 H 7.142981 9.944819 12.488466 6.279220 8.185965 6 7 8 9 10 6 N 0.000000 7 N 5.101884 0.000000 8 N 6.975905 2.262398 0.000000 9 N 7.636602 10.692227 12.670191 0.000000 10 C 3.250221 3.008283 4.536310 10.424667 0.000000 11 C 2.507061 4.489666 5.987367 10.085374 1.572217 12 C 3.595251 2.448781 3.626198 10.462141 1.555470 13 C 4.699198 3.474892 4.472066 11.876745 1.542523 14 C 3.052667 5.432983 7.086315 10.152013 2.572171 15 C 1.300090 4.923006 6.534172 8.898755 2.579136 16 C 5.544999 4.371502 4.769023 12.974213 2.584727 17 C 5.536630 3.756598 4.790358 12.281390 2.561159 18 C 1.385153 6.022127 7.786968 6.883015 4.476417 19 C 6.880079 5.300933 5.333117 14.277379 3.879280 20 C 6.874155 4.791661 5.348510 13.640546 3.859031 21 C 6.071751 2.209496 1.328148 12.279030 3.633383 22 C 2.321416 6.534188 8.006600 7.792518 4.860430 23 C 7.429898 5.449926 5.580455 14.556491 4.346108 24 C 2.464546 6.722093 8.616142 5.408919 5.583842 25 C 6.411852 1.326968 1.359084 11.713797 4.165302 26 C 3.758835 7.883728 9.661194 4.843266 6.870202 27 C 2.843988 6.541671 8.618370 4.844026 5.651877 28 C 4.896414 8.738500 10.580485 3.518798 7.971454 29 C 4.232251 7.544374 9.633623 3.518949 6.944348 30 C 5.093013 8.592696 10.574076 2.595936 8.010793 31 C 6.490432 9.720821 11.705188 1.164516 9.329739 32 H 3.335644 5.005773 6.149144 10.970595 2.149264 33 H 2.968419 2.749477 4.169363 9.488190 2.168208 34 H 4.087224 3.319520 3.931689 11.155373 2.198928 35 H 2.835086 5.341512 7.232439 9.379333 2.853728 36 H 4.090546 5.570327 7.055241 11.122222 2.787722 37 H 3.281239 6.433163 8.042276 10.192701 3.519002 38 H 3.805833 1.943885 4.081958 9.750451 1.947738 39 H 5.319158 3.592441 5.007117 11.589975 2.726087 40 H 7.606747 6.137193 5.892873 15.111517 4.740107 41 H 7.619243 5.362332 5.928729 14.056468 4.728937 42 H 6.427206 3.239001 2.155334 12.892549 4.038885 43 H 3.364692 7.402525 8.758943 7.761294 5.882735 44 H 7.114075 2.106050 2.154574 11.863653 5.001801 45 H 4.121910 8.284751 9.902340 5.642985 7.158249 46 H 2.464681 5.823959 7.985980 5.660257 4.879797 47 H 5.861764 9.675705 11.437199 3.502294 8.946356 48 H 4.859371 7.690091 9.841782 3.502637 7.271571 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830301 4.512658 17 C 3.595818 3.655860 1.400567 3.660473 4.953406 18 C 3.695003 4.488147 5.952538 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852929 5.853291 20 C 4.771362 4.823556 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675930 6.176024 5.475387 22 C 3.934193 4.642787 6.244138 4.770301 2.452292 23 C 5.093997 5.107364 2.803640 5.200568 6.560047 24 C 4.962841 5.603382 7.088693 5.365090 3.598228 25 C 5.687612 3.498859 4.298895 6.632548 6.185608 26 C 6.198078 6.732833 8.383657 6.650038 4.749590 27 C 5.245442 5.865442 7.108909 5.409901 4.138223 28 C 7.392307 7.861870 9.489781 7.729409 5.999481 29 C 6.610727 7.130299 8.379843 6.687441 5.526620 30 C 7.577021 8.042889 9.495501 7.752632 6.331795 31 C 8.953959 9.365214 10.796298 9.062239 7.744840 32 H 1.093004 2.828096 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593206 34 H 2.786327 1.089031 2.834830 4.261543 3.163650 35 H 2.176745 4.218483 3.560800 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161689 5.108049 3.433496 5.622495 6.488386 41 H 5.656749 5.729913 3.432546 5.424408 7.066553 42 H 5.137992 2.884322 3.975811 6.451917 5.663325 43 H 4.967850 5.528445 7.248788 5.805895 3.511715 44 H 6.536348 4.482859 5.100821 7.351649 7.021398 45 H 6.385710 6.901378 8.648657 6.959656 4.881138 46 H 4.594427 5.280546 6.270746 4.645620 3.732075 47 H 8.330914 8.756761 10.470228 8.705885 6.895193 48 H 7.071354 7.565063 8.629151 7.012043 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833177 4.349134 6.862220 4.599582 5.043262 22 C 6.704691 7.352600 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852175 1.474276 9.311259 9.223084 25 C 4.978979 4.408324 7.282295 5.663760 5.153866 26 C 9.169274 9.210807 2.517325 10.538453 10.578889 27 C 8.163121 7.639646 2.491490 9.469033 9.013875 28 C 10.367618 10.208163 3.789811 11.729841 11.589799 29 C 9.485680 8.809735 3.773640 10.775162 10.174505 30 C 10.517384 10.035924 4.287102 11.845267 11.413817 31 C 11.864772 11.255449 5.718507 13.178619 12.624206 32 H 2.750897 3.876256 4.322156 3.984880 4.845093 33 H 4.150764 4.513165 3.659597 5.485802 5.770649 34 H 2.899229 4.129368 4.836612 4.174890 5.123204 35 H 4.565010 3.869971 4.131132 5.585958 5.018160 36 H 3.362844 3.040206 5.372689 4.148719 3.879367 37 H 4.544098 4.663769 4.312589 5.509216 5.608112 38 H 4.045937 2.920623 4.973367 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758634 4.831676 7.139722 4.450822 5.403223 43 H 7.626685 8.394307 2.219661 8.967366 9.645773 44 H 5.869243 4.967885 7.983634 6.454356 5.624057 45 H 9.290049 9.599448 2.749768 10.661455 10.941697 46 H 7.407749 6.687146 2.681326 8.668653 8.049178 47 H 11.295235 11.234984 4.663498 12.666217 12.615498 48 H 9.825485 8.892486 4.640288 11.060891 10.224643 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130311 8.900369 0.000000 24 C 7.839766 2.544290 9.852858 0.000000 25 C 2.099300 7.726477 5.714976 7.955407 0.000000 26 C 8.875187 3.033594 11.155466 1.407359 9.061689 27 C 8.005766 3.787587 9.819187 1.406742 7.766130 28 C 9.906621 4.420053 12.263452 2.432184 9.877016 29 C 9.132867 4.971544 11.056249 2.432801 8.698238 30 C 10.030217 5.233262 12.225952 2.812984 9.717306 31 C 11.251806 6.640946 13.499043 4.244404 10.786715 32 H 4.990050 4.226806 4.861768 5.705606 6.084204 33 H 3.204178 3.880207 6.150010 4.680588 3.884507 34 H 2.654903 4.680616 5.113581 6.093705 4.152867 35 H 6.456106 4.891783 5.747509 4.941338 6.583143 36 H 6.208143 5.794541 4.340701 6.430782 6.653403 37 H 7.054752 4.629005 5.956885 5.383524 7.647210 38 H 3.701923 5.725665 5.151949 5.657169 3.169140 39 H 4.719678 7.344114 3.376254 7.485187 4.333124 40 H 5.114509 8.551393 2.165327 10.020870 6.413969 41 H 5.820789 9.491718 2.147167 9.899292 5.615322 42 H 1.080709 7.015491 5.214595 8.233778 3.158159 43 H 7.691471 1.079838 9.873626 2.951798 8.542231 44 H 3.144191 8.541930 6.317291 8.514291 1.081201 45 H 9.025826 2.735238 11.396484 2.167969 9.439376 46 H 7.414969 4.055582 8.920461 2.150531 7.071638 47 H 10.751755 5.077399 13.250590 3.414141 10.781620 48 H 9.458810 5.912897 11.210293 3.415039 8.798308 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727568 2.459365 2.459097 1.431421 32 H 6.831109 6.161353 8.101706 7.543624 8.420740 33 H 5.753154 5.001376 6.857107 6.237600 7.073168 34 H 7.117999 6.557235 8.337218 7.862512 8.673860 35 H 6.287009 4.730650 7.231969 5.922385 7.082209 36 H 7.731970 6.402565 8.796781 7.649079 8.767490 37 H 6.554498 5.575744 7.657486 6.834753 7.786497 38 H 6.978261 5.316518 7.832703 6.389655 7.582393 39 H 8.873338 7.093612 9.763107 8.171225 9.456943 40 H 11.189113 10.287420 12.429445 11.621094 12.635043 41 H 11.280722 9.560065 12.219478 10.643706 11.936064 42 H 9.201891 8.559999 10.313886 9.743642 10.567772 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617357 8.175423 10.319333 8.984286 10.033934 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878640 1.084354 3.414516 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391512 3.253422 0.000000 34 H 10.035055 2.624603 1.777895 0.000000 35 H 8.327128 3.063754 4.293682 4.776393 0.000000 36 H 10.051183 2.499672 4.737257 4.548961 1.775327 37 H 9.100357 2.477619 4.869489 4.902228 1.773601 38 H 8.749119 4.050800 2.623461 3.475721 3.515341 39 H 10.607605 4.338710 4.556628 4.591120 3.577912 40 H 13.995233 4.506993 6.160088 4.655284 6.451551 41 H 13.084068 5.825243 6.625250 6.122084 5.582198 42 H 11.835784 4.954635 3.585173 2.555092 6.888363 43 H 6.648647 5.159466 4.729087 5.471392 5.943889 44 H 11.004859 7.017024 4.781385 5.205468 7.182835 45 H 4.589039 6.864612 5.936744 7.126588 6.755726 46 H 4.603403 5.596523 4.538578 6.066307 3.864361 47 H 2.682276 8.978471 7.732632 9.167372 8.253996 48 H 2.681948 8.070714 6.738308 8.390510 6.131557 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843077 0.000000 39 H 3.206398 4.744477 2.431735 0.000000 40 H 4.945105 6.147861 6.083875 4.957019 0.000000 41 H 4.553718 6.319082 4.792306 2.498937 4.304749 42 H 6.468386 7.230284 4.530651 5.379824 4.749972 43 H 6.824720 5.582051 6.726630 8.407054 9.393809 44 H 7.344636 8.397324 3.695713 4.728299 7.239853 45 H 8.044824 6.774725 7.494893 9.373496 11.223223 46 H 5.568652 4.953010 4.426591 6.084770 9.539664 47 H 9.784078 8.576074 8.855128 10.816776 13.327648 48 H 7.891417 7.240278 6.482598 8.148000 11.964927 41 42 43 44 45 41 H 0.000000 42 H 6.270200 0.000000 43 H 10.538548 7.691852 0.000000 44 H 5.900398 4.174195 9.359142 0.000000 45 H 11.714873 9.230551 2.256949 10.077083 0.000000 46 H 8.548111 8.031536 4.806125 7.457720 4.302994 47 H 13.267251 11.111911 4.707955 11.229757 2.452758 48 H 10.590161 10.157914 6.355353 8.966766 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690230 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365183674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2837. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1349 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2837. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2410 723. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.21D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000686 -0.000003407 -0.000002448 2 9 0.000000440 -0.000002909 -0.000000871 3 9 -0.000000079 0.000000859 -0.000000216 4 8 -0.000000263 0.000001601 0.000000627 5 7 -0.000000066 -0.000001425 0.000003191 6 7 0.000000137 -0.000000118 -0.000001500 7 7 -0.000000573 0.000000223 0.000004307 8 7 -0.000000451 -0.000001380 0.000005752 9 7 -0.000000375 0.000003558 -0.000000003 10 6 0.000000037 -0.000000038 0.000000158 11 6 0.000000280 -0.000000483 -0.000001837 12 6 0.000000007 -0.000001536 0.000001467 13 6 -0.000000014 0.000000174 -0.000000015 14 6 0.000000224 0.000001104 -0.000003205 15 6 0.000000361 -0.000001120 -0.000001864 16 6 0.000000212 -0.000001283 -0.000000303 17 6 -0.000000321 0.000001868 0.000000303 18 6 0.000000310 -0.000001065 -0.000001654 19 6 0.000000180 -0.000001064 -0.000000527 20 6 -0.000000298 0.000002112 0.000000313 21 6 -0.000000114 -0.000002368 0.000004257 22 6 0.000000591 -0.000002864 -0.000002140 23 6 -0.000000055 0.000000655 -0.000000209 24 6 0.000000166 -0.000000108 -0.000001304 25 6 -0.000000696 0.000000049 0.000005818 26 6 0.000000344 -0.000000952 -0.000001530 27 6 -0.000000109 0.000001749 -0.000000802 28 6 0.000000131 -0.000000011 -0.000001265 29 6 -0.000000179 0.000002677 -0.000000357 30 6 -0.000000097 0.000001811 -0.000000633 31 6 -0.000000548 0.000002665 -0.000000158 32 1 0.000000453 -0.000001644 -0.000002357 33 1 0.000000016 -0.000001687 0.000001580 34 1 0.000000250 -0.000002938 0.000001009 35 1 0.000000025 0.000002286 -0.000002759 36 1 0.000000157 0.000001548 -0.000003264 37 1 0.000000411 0.000000741 -0.000004565 38 1 -0.000000416 0.000001639 0.000001982 39 1 -0.000000442 0.000002994 0.000000714 40 1 0.000000366 -0.000002213 -0.000000874 41 1 -0.000000484 0.000003426 0.000000600 42 1 -0.000000021 -0.000003701 0.000003982 43 1 0.000000746 -0.000003886 -0.000002340 44 1 -0.000000884 0.000001078 0.000006792 45 1 0.000000507 -0.000002374 -0.000001936 46 1 -0.000000239 0.000002400 -0.000000602 47 1 0.000000209 -0.000000724 -0.000001339 48 1 -0.000000517 0.000004077 0.000000026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006792 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000028 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 20 21 113 DE= 1.50D-11 DEPred=-3.76D-12 R=-4.00D+00 Trust test=-4.00D+00 RLast= 2.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00241 0.00292 0.00365 0.00527 Eigenvalues --- 0.00694 0.00951 0.01423 0.01452 0.01472 Eigenvalues --- 0.01742 0.01770 0.01977 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02132 Eigenvalues --- 0.02144 0.02162 0.02166 0.02173 0.02193 Eigenvalues --- 0.02201 0.02228 0.02236 0.02274 0.02411 Eigenvalues --- 0.02445 0.02723 0.02893 0.03753 0.04687 Eigenvalues --- 0.04831 0.04963 0.05321 0.05501 0.05527 Eigenvalues --- 0.05624 0.05838 0.05892 0.06388 0.07097 Eigenvalues --- 0.07821 0.08019 0.08162 0.09415 0.12601 Eigenvalues --- 0.14207 0.14766 0.15711 0.15990 0.16002 Eigenvalues --- 0.16004 0.16004 0.16006 0.16018 0.16052 Eigenvalues --- 0.16053 0.16115 0.16151 0.16436 0.17378 Eigenvalues --- 0.17704 0.18715 0.19462 0.20105 0.21955 Eigenvalues --- 0.22458 0.22712 0.23064 0.23982 0.24028 Eigenvalues --- 0.24289 0.24413 0.24920 0.24992 0.25054 Eigenvalues --- 0.25139 0.25555 0.25759 0.26163 0.26559 Eigenvalues --- 0.27332 0.28528 0.28768 0.29022 0.30159 Eigenvalues --- 0.31309 0.31796 0.32918 0.34338 0.34434 Eigenvalues --- 0.34560 0.34610 0.34750 0.34844 0.35159 Eigenvalues --- 0.35353 0.35437 0.35471 0.35539 0.35622 Eigenvalues --- 0.35675 0.35690 0.35753 0.35995 0.36181 Eigenvalues --- 0.36220 0.40744 0.41146 0.41424 0.41880 Eigenvalues --- 0.42395 0.42563 0.43609 0.44481 0.45446 Eigenvalues --- 0.45600 0.46257 0.46415 0.46831 0.47141 Eigenvalues --- 0.47218 0.47728 0.48896 0.49382 0.51070 Eigenvalues --- 0.51325 0.53266 0.53721 0.55040 0.59455 Eigenvalues --- 0.62092 0.63856 1.25731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-6.47390427D-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: 0.84313 0.15687 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 -0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 -0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 -0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 -0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 -0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 -0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 -0.00000 0.00000 -0.00000 1.95457 A22 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 0.00000 -0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 -0.00000 -0.00000 1.90629 A27 2.14551 -0.00000 -0.00000 0.00000 0.00000 2.14551 A28 2.11001 0.00000 -0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 0.00000 -0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 -0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 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0.00000 1.92913 A55 2.14359 -0.00000 -0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 -0.00000 -0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 -0.00000 0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 -0.00000 0.00000 0.00000 2.10392 A59 2.25221 0.00000 0.00000 -0.00000 0.00000 2.25221 A60 2.06865 -0.00000 -0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 -0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08916 0.00000 -0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 -0.00000 -0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 -0.00000 -0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.11127 -0.00000 -0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 0.00000 -0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000038 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.029868D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571631 2 9 0 -3.577953 -1.141535 1.742135 3 9 0 -7.049223 -1.128226 -1.422032 4 8 0 -0.882561 0.275587 -1.278996 5 7 0 -2.123226 2.064600 0.713496 6 7 0 1.551768 -1.020310 0.239905 7 7 0 -1.800102 2.771369 -0.406073 8 7 0 -3.448398 3.818610 0.736227 9 7 0 8.669034 0.995235 -1.657406 10 6 0 -1.573941 -0.217077 -0.145679 11 6 0 -0.893069 -1.575053 0.259509 12 6 0 -1.444155 0.809580 1.015621 13 6 0 -3.058589 -0.466744 -0.481633 14 6 0 -0.817744 -2.545984 -0.933347 15 6 0 0.480079 -1.401027 0.869802 16 6 0 -3.987632 -0.912018 0.464217 17 6 0 -3.547643 -0.258108 -1.777351 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326999 -1.141929 0.182981 20 6 0 -4.884461 -0.474663 -2.111951 21 6 0 -3.106105 2.705553 1.374909 22 6 0 2.426610 -1.372703 2.361094 23 6 0 -5.751807 -0.913174 -1.120126 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626075 3.808182 -0.345801 26 6 0 5.140293 -0.573731 1.265529 27 6 0 4.034172 -0.154719 -0.844849 28 6 0 6.350454 -0.172438 0.718024 29 6 0 5.239576 0.248548 -1.403879 30 6 0 6.409265 0.243002 -0.624704 31 6 0 7.655322 0.657662 -1.194234 32 1 0 -1.532359 -2.017114 1.027980 33 1 0 -0.385850 1.023951 1.176976 34 1 0 -1.875802 0.421025 1.936866 35 1 0 -0.169072 -2.144315 -1.712796 36 1 0 -1.810878 -2.717462 -1.355358 37 1 0 -0.414378 -3.507620 -0.605148 38 1 0 -1.073540 1.232828 -1.346118 39 1 0 -2.850974 0.076233 -2.536224 40 1 0 -6.007231 -1.485309 0.952568 41 1 0 -5.250235 -0.309635 -3.118748 42 1 0 -3.528019 2.336155 2.298741 43 1 0 3.116161 -1.435536 3.189721 44 1 0 -2.627403 4.577371 -1.105631 45 1 0 5.118943 -0.893853 2.301315 46 1 0 3.130196 -0.150694 -1.441459 47 1 0 7.251161 -0.179606 1.321763 48 1 0 5.281569 0.568388 -2.439294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154158 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148391 4.821467 7 N 6.012494 4.804828 6.617574 2.798714 1.362852 8 N 7.242315 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888419 15.862790 9.586139 11.101243 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741717 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092607 6.409383 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043642 3.893274 6.170002 4.229904 1.346974 22 C 1.723820 6.040804 10.206039 5.188230 5.935540 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190488 5.228353 6.634775 25 C 7.157127 5.455753 6.714956 4.048446 2.101200 26 C 4.722808 8.749706 12.494589 6.593233 7.747531 27 C 5.000042 8.100045 11.141028 4.954585 6.728103 28 C 6.100675 10.028022 13.603115 7.517003 8.763996 29 C 6.319860 9.464594 12.365695 6.123470 7.873511 30 C 6.794617 10.356804 13.551638 7.321194 8.826800 31 C 8.221954 11.749290 14.814349 8.546848 10.061754 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615065 2.077556 34 H 3.494960 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898790 5.474521 3.134637 5.219755 37 H 3.803976 4.595247 7.095773 3.871166 5.975670 38 H 5.272429 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952771 3.522305 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235956 6.770067 44 H 8.088950 6.459040 7.225402 4.645413 3.142838 45 H 4.451578 8.718373 12.727236 7.085498 7.982646 46 H 4.934780 7.491081 10.226267 4.038605 6.095064 47 H 6.796706 10.879877 14.592096 8.551525 9.658446 48 H 7.142981 9.944813 12.488465 6.279214 8.185947 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975898 2.262398 0.000000 9 N 7.636601 10.692207 12.670165 0.000000 10 C 3.250218 3.008282 4.536311 10.424661 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595245 2.448781 3.626198 10.462128 1.555470 13 C 4.699196 3.474892 4.472069 11.876740 1.542523 14 C 3.052670 5.432982 7.086317 10.152017 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544998 4.371502 4.769025 12.974209 2.584728 17 C 5.536630 3.756598 4.790360 12.281387 2.561159 18 C 1.385154 6.022123 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333120 14.277375 3.879280 20 C 6.874155 4.791661 5.348513 13.640544 3.859031 21 C 6.071744 2.209496 1.328148 12.279007 3.633384 22 C 2.321416 6.534190 8.006601 7.792518 4.860431 23 C 7.429897 5.449926 5.580459 14.556488 4.346108 24 C 2.464546 6.722083 8.616130 5.408919 5.583839 25 C 6.411845 1.326968 1.359084 11.713772 4.165302 26 C 3.758835 7.883719 9.661182 4.843265 6.870200 27 C 2.843988 6.541657 8.618353 4.844026 5.651873 28 C 4.896414 8.738488 10.580468 3.518798 7.971451 29 C 4.232251 7.544356 9.633602 3.518949 6.944342 30 C 5.093013 8.592680 10.574055 2.595936 8.010788 31 C 6.490432 9.720802 11.705164 1.164516 9.329734 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968412 2.749477 4.169362 9.488175 2.168208 34 H 4.087219 3.319520 3.931690 11.155360 2.198928 35 H 2.835088 5.341511 7.232439 9.379337 2.853728 36 H 4.090548 5.570326 7.055243 11.122226 2.787721 37 H 3.281244 6.433162 8.042277 10.192710 3.519002 38 H 3.805830 1.943884 4.081958 9.750441 1.947738 39 H 5.319157 3.592441 5.007119 11.589973 2.726087 40 H 7.606746 6.137194 5.892876 15.111513 4.740107 41 H 7.619243 5.362333 5.928732 14.056467 4.728937 42 H 6.427200 3.239001 2.155334 12.892527 4.038886 43 H 3.364692 7.402528 8.758945 7.761294 5.882737 44 H 7.114068 2.106050 2.154574 11.863626 5.001801 45 H 4.121910 8.284745 9.902331 5.642984 7.158248 46 H 2.464681 5.823944 7.985963 5.660257 4.879792 47 H 5.861764 9.675693 11.437183 3.502294 8.946352 48 H 4.859371 7.690070 9.841759 3.502637 7.271565 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642788 6.244138 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603375 7.088691 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732826 8.383656 6.650041 4.749590 27 C 5.245442 5.865431 7.108906 5.409905 4.138223 28 C 7.392307 7.861861 9.489778 7.729413 5.999481 29 C 6.610727 7.130287 8.379840 6.687446 5.526620 30 C 7.577020 8.042878 9.495497 7.752636 6.331795 31 C 8.953958 9.365202 10.796294 9.062243 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834830 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451920 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385711 6.901373 8.648657 6.959658 4.881139 46 H 4.594426 5.280535 6.270743 4.645624 3.732074 47 H 8.330914 8.756753 10.470226 8.705888 6.895193 48 H 7.071353 7.565049 8.629147 7.012048 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349136 6.862214 4.599585 5.043265 22 C 6.704690 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852174 1.474276 9.311257 9.223083 25 C 4.978980 4.408325 7.282290 5.663762 5.153868 26 C 9.169272 9.210807 2.517325 10.538451 10.578888 27 C 8.163118 7.639645 2.491490 9.469031 9.013874 28 C 10.367614 10.208162 3.789811 11.729838 11.589799 29 C 9.485676 8.809733 3.773640 10.775159 10.174504 30 C 10.517380 10.035922 4.287102 11.845264 11.413816 31 C 11.864768 11.255447 5.718507 13.178615 12.624204 32 H 2.750897 3.876255 4.322157 3.984880 4.845092 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585961 5.018163 36 H 3.362847 3.040207 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831678 7.139716 4.450825 5.403225 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869244 4.967887 7.983629 6.454358 5.624059 45 H 9.290047 9.599449 2.749768 10.661454 10.941698 46 H 7.407746 6.687145 2.681326 8.668651 8.049177 47 H 11.295232 11.234983 4.663498 12.666215 12.615497 48 H 9.825481 8.892483 4.640288 11.060888 10.224641 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130314 8.900368 0.000000 24 C 7.839755 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955396 0.000000 26 C 8.875176 3.033594 11.155465 1.407359 9.061678 27 C 8.005751 3.787587 9.819186 1.406742 7.766114 28 C 9.906606 4.420053 12.263450 2.432184 9.877000 29 C 9.132849 4.971544 11.056247 2.432801 8.698217 30 C 10.030199 5.233262 12.225950 2.812984 9.717287 31 C 11.251785 6.640946 13.499041 4.244404 10.786692 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880208 6.150010 4.680579 3.884507 34 H 2.654903 4.680617 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653404 37 H 7.054753 4.629003 5.956887 5.383529 7.647210 38 H 3.701922 5.725667 5.151949 5.657165 3.169139 39 H 4.719680 7.344115 3.376254 7.485187 4.333125 40 H 5.114511 8.551392 2.165327 10.020868 6.413971 41 H 5.820791 9.491719 2.147166 9.899293 5.615325 42 H 1.080709 7.015491 5.214597 8.233767 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317293 8.514280 1.081201 45 H 9.025818 2.735239 11.396484 2.167969 9.439368 46 H 7.414953 4.055582 8.920460 2.150531 7.071621 47 H 10.751741 5.077399 13.250589 3.414141 10.781605 48 H 9.458790 5.912897 11.210291 3.415039 8.798285 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753145 5.001363 6.857097 6.237586 7.073155 34 H 7.117992 6.557226 8.337210 7.862501 8.673850 35 H 6.287011 4.730654 7.231972 5.922389 7.082213 36 H 7.731973 6.402568 8.796784 7.649083 8.767494 37 H 6.554503 5.575751 7.657492 6.834762 7.786505 38 H 6.978257 5.316510 7.832698 6.389646 7.582385 39 H 8.873338 7.093611 9.763107 8.171223 9.456941 40 H 11.189111 10.287417 12.429442 11.621092 12.635040 41 H 11.280723 9.560065 12.219478 10.643706 11.936064 42 H 9.201879 8.559985 10.313871 9.743624 10.567754 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617346 8.175406 10.319318 8.984264 10.033913 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391498 3.253423 0.000000 34 H 10.035043 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293680 4.776393 0.000000 36 H 10.051187 2.499672 4.737256 4.548962 1.775327 37 H 9.100366 2.477619 4.869489 4.902229 1.773601 38 H 8.749109 4.050800 2.623461 3.475720 3.515340 39 H 10.607603 4.338709 4.556628 4.591119 3.577913 40 H 13.995229 4.506993 6.160087 4.655283 6.451554 41 H 13.084068 5.825242 6.625251 6.122083 5.582201 42 H 11.835764 4.954638 3.585172 2.555093 6.888365 43 H 6.648648 5.159466 4.729090 5.471394 5.943887 44 H 11.004834 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864613 5.936738 7.126583 6.755728 46 H 4.603403 5.596523 4.538565 6.066297 3.864366 47 H 2.682276 8.978472 7.732622 9.167363 8.253998 48 H 2.681948 8.070714 6.738292 8.390498 6.131562 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744477 2.431735 0.000000 40 H 4.945109 6.147864 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468390 7.230286 4.530651 5.379826 4.749975 43 H 6.824719 5.582049 6.726633 8.407056 9.393807 44 H 7.344635 8.397323 3.695712 4.728300 7.239855 45 H 8.044826 6.774729 7.494891 9.373497 11.223222 46 H 5.568656 4.953017 4.426582 6.084768 9.539662 47 H 9.784081 8.576080 8.855123 10.816776 13.327645 48 H 7.891422 7.240287 6.482587 8.147998 11.964924 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538549 7.691854 0.000000 44 H 5.900400 4.174195 9.359146 0.000000 45 H 11.714874 9.230542 2.256950 10.077076 0.000000 46 H 8.548111 8.031522 4.806125 7.457702 4.302994 47 H 13.267251 11.111897 4.707956 11.229741 2.452758 48 H 10.590160 10.157894 6.355353 8.966740 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366815417 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1465. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3404 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2816. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3159 593. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000671 -0.000003388 -0.000002421 2 9 0.000000452 -0.000002918 -0.000000855 3 9 -0.000000050 0.000000855 -0.000000213 4 8 -0.000000281 0.000001590 0.000000662 5 7 -0.000000024 -0.000001289 0.000003061 6 7 0.000000161 -0.000000126 -0.000001514 7 7 -0.000000589 0.000000198 0.000004395 8 7 -0.000000488 -0.000001370 0.000005754 9 7 -0.000000425 0.000003530 0.000000021 10 6 0.000000028 -0.000000016 0.000000097 11 6 0.000000319 -0.000000535 -0.000001851 12 6 -0.000000021 -0.000001520 0.000001469 13 6 0.000000030 0.000000186 -0.000000018 14 6 0.000000208 0.000001124 -0.000003182 15 6 0.000000354 -0.000001121 -0.000001854 16 6 0.000000212 -0.000001274 -0.000000315 17 6 -0.000000326 0.000001869 0.000000296 18 6 0.000000303 -0.000001064 -0.000001664 19 6 0.000000142 -0.000001070 -0.000000572 20 6 -0.000000298 0.000002109 0.000000337 21 6 -0.000000153 -0.000002458 0.000004354 22 6 0.000000601 -0.000002853 -0.000002145 23 6 -0.000000063 0.000000652 -0.000000191 24 6 0.000000151 -0.000000100 -0.000001299 25 6 -0.000000631 -0.000000006 0.000005774 26 6 0.000000331 -0.000000955 -0.000001512 27 6 -0.000000129 0.000001737 -0.000000778 28 6 0.000000130 -0.000000019 -0.000001258 29 6 -0.000000223 0.000002674 -0.000000383 30 6 -0.000000121 0.000001780 -0.000000596 31 6 -0.000000395 0.000002733 -0.000000232 32 1 0.000000451 -0.000001646 -0.000002349 33 1 0.000000023 -0.000001691 0.000001577 34 1 0.000000244 -0.000002942 0.000001024 35 1 0.000000026 0.000002285 -0.000002761 36 1 0.000000155 0.000001548 -0.000003267 37 1 0.000000413 0.000000739 -0.000004568 38 1 -0.000000426 0.000001646 0.000001976 39 1 -0.000000445 0.000003000 0.000000717 40 1 0.000000374 -0.000002217 -0.000000874 41 1 -0.000000477 0.000003428 0.000000604 42 1 -0.000000019 -0.000003689 0.000003968 43 1 0.000000744 -0.000003879 -0.000002343 44 1 -0.000000889 0.000001094 0.000006791 45 1 0.000000487 -0.000002384 -0.000001935 46 1 -0.000000244 0.000002406 -0.000000610 47 1 0.000000222 -0.000000730 -0.000001330 48 1 -0.000000516 0.000004078 0.000000014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006791 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000212 RMS 0.000000025 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 20 21 114 DE= 1.09D-11 DEPred=-1.03D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00040 0.00238 0.00286 0.00363 0.00527 Eigenvalues --- 0.00694 0.00951 0.01426 0.01454 0.01471 Eigenvalues --- 0.01739 0.01769 0.01979 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02132 Eigenvalues --- 0.02145 0.02162 0.02166 0.02173 0.02193 Eigenvalues --- 0.02201 0.02228 0.02236 0.02274 0.02411 Eigenvalues --- 0.02445 0.02719 0.02891 0.03753 0.04690 Eigenvalues --- 0.04840 0.04959 0.05320 0.05500 0.05528 Eigenvalues --- 0.05624 0.05839 0.05873 0.06388 0.07104 Eigenvalues --- 0.07811 0.08009 0.08173 0.09416 0.12598 Eigenvalues --- 0.14233 0.14757 0.15726 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16006 0.16018 0.16051 Eigenvalues --- 0.16055 0.16114 0.16151 0.16439 0.17399 Eigenvalues --- 0.17713 0.18711 0.19465 0.20102 0.21961 Eigenvalues --- 0.22459 0.22719 0.23056 0.23984 0.24026 Eigenvalues --- 0.24285 0.24413 0.24918 0.24992 0.25051 Eigenvalues --- 0.25143 0.25558 0.25764 0.26161 0.26563 Eigenvalues --- 0.27338 0.28534 0.28779 0.29031 0.30173 Eigenvalues --- 0.31317 0.31799 0.32921 0.34324 0.34434 Eigenvalues --- 0.34560 0.34607 0.34750 0.34841 0.35159 Eigenvalues --- 0.35344 0.35437 0.35472 0.35540 0.35622 Eigenvalues --- 0.35676 0.35691 0.35760 0.35997 0.36179 Eigenvalues --- 0.36216 0.40769 0.41159 0.41422 0.41876 Eigenvalues --- 0.42392 0.42562 0.43616 0.44505 0.45453 Eigenvalues --- 0.45599 0.46239 0.46412 0.46849 0.47141 Eigenvalues --- 0.47215 0.47725 0.48894 0.49397 0.50965 Eigenvalues --- 0.51302 0.53261 0.53716 0.55049 0.59462 Eigenvalues --- 0.62098 0.63850 1.25732 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-5.03889081D-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= 4.01567444D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 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0.00000 -3.14132 D83 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D84 -0.00728 0.00000 0.00000 -0.00000 -0.00000 -0.00728 D85 -0.00041 0.00000 0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 -0.00000 0.00000 -0.00000 -0.00000 -3.14063 D87 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D88 -0.00011 0.00000 0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09577 0.00000 0.00000 -0.00002 -0.00002 -3.09579 D90 0.04633 -0.00000 0.00000 -0.00002 -0.00002 0.04631 D91 0.04694 -0.00000 0.00000 -0.00002 -0.00002 0.04692 D92 -3.09414 -0.00000 0.00000 -0.00003 -0.00003 -3.09417 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 0.00000 -0.00000 -0.00000 0.00171 D95 0.00012 0.00000 0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00195 0.00000 0.00000 0.00000 0.00000 -0.00195 D100 3.13818 0.00000 0.00000 0.00000 0.00000 3.13818 D101 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D102 0.00553 -0.00000 0.00000 -0.00000 -0.00000 0.00553 D103 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 0.00000 0.00000 -0.00000 -0.00000 -3.13656 D105 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D106 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D108 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 -0.00000 0.00000 0.00000 0.00000 3.13730 D112 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 -0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.718231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778944 2.571633 2 9 0 -3.577956 -1.141549 1.742128 3 9 0 -7.049217 -1.128232 -1.422051 4 8 0 -0.882560 0.275602 -1.278985 5 7 0 -2.123238 2.064600 0.713512 6 7 0 1.551771 -1.020306 0.239903 7 7 0 -1.800112 2.771376 -0.406052 8 7 0 -3.448419 3.818604 0.736244 9 7 0 8.669044 0.995202 -1.657420 10 6 0 -1.573943 -0.217070 -0.145673 11 6 0 -0.893067 -1.575047 0.259509 12 6 0 -1.444164 0.809581 1.015632 13 6 0 -3.058588 -0.466741 -0.481634 14 6 0 -0.817740 -2.545973 -0.933350 15 6 0 0.480081 -1.401019 0.869802 16 6 0 -3.987632 -0.912025 0.464210 17 6 0 -3.547639 -0.258098 -1.777352 18 6 0 2.666314 -0.991897 1.061875 19 6 0 -5.326998 -1.141940 0.182968 20 6 0 -4.884455 -0.474656 -2.111958 21 6 0 -3.106124 2.705545 1.374922 22 6 0 2.426611 -1.372687 2.361095 23 6 0 -5.751802 -0.913177 -1.120139 24 6 0 3.961482 -0.571614 0.496727 25 6 0 -2.626090 3.808184 -0.345779 26 6 0 5.140291 -0.573702 1.265534 27 6 0 4.034183 -0.154756 -0.844864 28 6 0 6.350454 -0.172417 0.718026 29 6 0 5.239588 0.248502 -1.403897 30 6 0 6.409272 0.242984 -0.624713 31 6 0 7.655331 0.657636 -1.194245 32 1 0 -1.532355 -2.017111 1.027979 33 1 0 -0.385860 1.023954 1.176992 34 1 0 -1.875813 0.421019 1.936874 35 1 0 -0.169071 -2.144300 -1.712799 36 1 0 -1.810874 -2.717453 -1.355361 37 1 0 -0.414371 -3.507609 -0.605155 38 1 0 -1.073542 1.232843 -1.346103 39 1 0 -2.850969 0.076251 -2.536221 40 1 0 -6.007231 -1.485327 0.952550 41 1 0 -5.250227 -0.309622 -3.118755 42 1 0 -3.528040 2.336140 2.298751 43 1 0 3.116162 -1.435517 3.189722 44 1 0 -2.627417 4.577378 -1.105605 45 1 0 5.118936 -0.893793 2.301330 46 1 0 3.130212 -0.150753 -1.441480 47 1 0 7.251156 -0.179563 1.321772 48 1 0 5.281588 0.568314 -2.439320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799383 4.697005 0.000000 4 O 4.664939 4.289592 6.326047 0.000000 5 N 5.154147 3.667922 6.246605 2.951244 0.000000 6 N 2.575284 5.346539 8.760749 3.148391 4.821477 7 N 6.012481 4.804830 6.617575 2.798714 1.362852 8 N 7.242305 5.062776 6.488079 4.816393 2.198443 9 N 9.384058 12.888431 15.862790 9.586145 11.101274 10 C 3.910515 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868653 12 C 3.741707 2.981237 6.412023 2.421941 1.458592 13 C 5.065700 2.381224 4.152959 2.433504 2.951431 14 C 3.921370 4.092601 6.409377 2.843405 5.066939 15 C 1.766359 4.158839 7.875108 3.047152 4.337305 16 C 5.270368 1.361466 3.602502 3.753753 3.521138 17 C 6.310492 3.628793 3.625523 2.763305 3.691646 18 C 2.552493 6.282997 10.028959 4.436292 5.692393 19 C 6.574148 2.343102 2.354211 4.888738 4.563711 20 C 7.453144 4.123792 2.364176 4.155947 4.696320 21 C 6.043632 3.893276 6.169999 4.229903 1.346974 22 C 1.723820 6.040809 10.206040 5.188222 5.935537 23 C 7.539404 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662830 11.190488 5.228353 6.634790 25 C 7.157114 5.455755 6.714955 4.048445 2.101200 26 C 4.722808 8.749710 12.494587 6.593226 7.747529 27 C 5.000042 8.100058 11.141030 4.954597 6.728143 28 C 6.100674 10.028027 13.603113 7.516999 8.764002 29 C 6.319860 9.464608 12.365697 6.123482 7.873553 30 C 6.794617 10.356814 13.551638 7.321199 8.826826 31 C 8.221954 11.749301 14.814349 8.546853 10.061783 32 H 2.777721 2.336900 6.101517 3.316753 4.136231 33 H 3.335400 3.898495 7.469087 2.615065 2.077556 34 H 3.494953 2.318801 6.359769 3.368894 2.063781 35 H 4.400187 4.956059 6.960843 2.559919 5.236468 36 H 4.789081 3.898780 5.474514 3.134642 5.219755 37 H 3.803986 4.595242 7.095769 3.871167 5.975670 38 H 5.272419 4.631090 6.425662 0.978411 2.456765 39 H 6.527211 4.507307 4.507487 2.344145 3.878645 40 H 6.968912 2.577400 2.617629 5.860279 5.267308 41 H 8.409395 5.207377 2.604860 4.775328 5.486462 42 H 5.952764 3.522306 6.184248 4.903527 2.135459 43 H 2.455541 6.855156 11.166817 6.235948 6.770063 44 H 8.088936 6.459042 7.225402 4.645412 3.142838 45 H 4.451577 8.718372 12.727233 7.085484 7.982627 46 H 4.934782 7.491098 10.226270 4.038628 6.095122 47 H 6.796705 10.879880 14.592094 8.551517 9.658442 48 H 7.142981 9.944830 12.488468 6.279233 8.186004 6 7 8 9 10 6 N 0.000000 7 N 5.101885 0.000000 8 N 6.975909 2.262398 0.000000 9 N 7.636602 10.692238 12.670207 0.000000 10 C 3.250222 3.008282 4.536310 10.424671 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595257 2.448780 3.626198 10.462153 1.555470 13 C 4.699198 3.474893 4.472066 11.876747 1.542523 14 C 3.052665 5.432983 7.086315 10.152009 2.572171 15 C 1.300090 4.923004 6.534173 8.898755 2.579135 16 C 5.545000 4.371504 4.769025 12.974216 2.584728 17 C 5.536629 3.756598 4.790355 12.281388 2.561159 18 C 1.385154 6.022126 7.786971 6.883015 4.476417 19 C 6.880080 5.300935 5.333119 14.277381 3.879280 20 C 6.874154 4.791661 5.348508 13.640544 3.859031 21 C 6.071756 2.209496 1.328148 12.279046 3.633383 22 C 2.321416 6.534183 8.006599 7.792517 4.860429 23 C 7.429897 5.449928 5.580455 14.556490 4.346108 24 C 2.464546 6.722095 8.616148 5.408919 5.583843 25 C 6.411854 1.326968 1.359084 11.713809 4.165301 26 C 3.758836 7.883713 9.661182 4.843265 6.870198 27 C 2.843988 6.541697 8.618400 4.844026 5.651887 28 C 4.896415 8.738490 10.580477 3.518798 7.971451 29 C 4.232251 7.544400 9.633655 3.518949 6.944357 30 C 5.093013 8.592704 10.574088 2.595936 8.010796 31 C 6.490432 9.720830 11.705202 1.164516 9.329743 32 H 3.335644 5.005772 6.149145 10.970595 2.149264 33 H 2.968426 2.749476 4.169364 9.488204 2.168208 34 H 4.087232 3.319520 3.931689 11.155386 2.198929 35 H 2.835084 5.341512 7.232438 9.379329 2.853728 36 H 4.090545 5.570328 7.055239 11.122218 2.787722 37 H 3.281236 6.433163 8.042276 10.192693 3.519002 38 H 3.805834 1.943884 4.081957 9.750456 1.947738 39 H 5.319156 3.592439 5.007113 11.589973 2.726087 40 H 7.606748 6.137196 5.892876 15.111520 4.740107 41 H 7.619241 5.362332 5.928725 14.056464 4.728937 42 H 6.427213 3.239001 2.155334 12.892567 4.038884 43 H 3.364692 7.402519 8.758942 7.761294 5.882734 44 H 7.114076 2.106050 2.154574 11.863664 5.001801 45 H 4.121911 8.284721 9.902310 5.642984 7.158240 46 H 2.464680 5.824005 7.986029 5.660257 4.879814 47 H 5.861764 9.675684 11.437180 3.502294 8.946349 48 H 4.859370 7.690132 9.841830 3.502637 7.271584 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930736 3.090089 0.000000 15 C 1.512706 2.934406 3.901466 2.499323 0.000000 16 C 3.171409 3.120453 1.398579 3.830297 4.512659 17 C 3.595819 3.655859 1.400567 3.660473 4.953405 18 C 3.695003 4.488150 5.952538 4.305196 2.232462 19 C 4.455691 4.424722 2.458307 4.852925 5.853292 20 C 4.771362 4.823556 2.447817 4.713559 6.207036 21 C 4.946234 2.546739 3.675930 6.176023 5.475389 22 C 3.934193 4.642786 6.244138 4.770302 2.452292 23 C 5.093998 5.107364 2.803640 5.200565 6.560048 24 C 4.962841 5.603389 7.088693 5.365089 3.598228 25 C 5.687611 3.498859 4.298895 6.632547 6.185608 26 C 6.198079 6.732827 8.383654 6.650044 4.749590 27 C 5.245442 5.865465 7.108915 5.409890 4.138223 28 C 7.392307 7.861867 9.489778 7.729413 5.999481 29 C 6.610727 7.130321 8.379849 6.687431 5.526621 30 C 7.577021 8.042899 9.495502 7.752629 6.331795 31 C 8.953958 9.365225 10.796300 9.062235 7.744840 32 H 1.093004 2.828095 2.648012 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593206 34 H 2.786328 1.089031 2.834829 4.261543 3.163654 35 H 2.176745 4.218484 3.560797 1.090713 2.764723 36 H 2.180657 4.265683 2.717700 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809889 3.776402 39 H 3.791606 3.890056 2.135245 3.685007 4.987907 40 H 5.161689 5.108049 3.433497 5.622491 6.488388 41 H 5.656749 5.729912 3.432546 5.424407 7.066553 42 H 5.137993 2.884323 3.975810 6.451917 5.663329 43 H 4.967850 5.528445 7.248788 5.805896 3.511715 44 H 6.536347 4.482859 5.100822 7.351648 7.021396 45 H 6.385711 6.901360 8.648650 6.959668 4.881139 46 H 4.594426 5.280583 6.270757 4.645600 3.732075 47 H 8.330915 8.756752 10.470223 8.705892 6.895193 48 H 7.071353 7.565093 8.629160 7.012027 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681211 6.871163 0.000000 19 C 1.387753 2.791084 8.042887 0.000000 20 C 2.762648 1.394968 8.207001 2.430596 0.000000 21 C 3.833179 4.349131 6.862224 4.599584 5.043260 22 C 6.704693 7.352599 1.374930 8.057042 8.617793 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956466 7.852173 1.474276 9.311260 9.223082 25 C 4.978981 4.408322 7.282295 5.663763 5.153865 26 C 9.169273 9.210803 2.517325 10.538452 10.578884 27 C 8.163128 7.639649 2.491490 9.469038 9.013877 28 C 10.367617 10.208159 3.789811 11.729840 11.589795 29 C 9.485686 8.809738 3.773640 10.775167 10.174506 30 C 10.517387 10.035923 4.287102 11.845269 11.413815 31 C 11.864775 11.255448 5.718507 13.178621 12.624203 32 H 2.750898 3.876259 4.322156 3.984882 4.845095 33 H 4.150764 4.513165 3.659601 5.485802 5.770649 34 H 2.899229 4.129368 4.836618 4.174890 5.123203 35 H 4.565006 3.869968 4.131132 5.585953 5.018156 36 H 3.362839 3.040207 5.372688 4.148714 3.879366 37 H 4.544095 4.663769 4.312588 5.509214 5.608112 38 H 4.045938 2.920622 4.973364 5.105833 4.245603 39 H 3.357272 1.083061 6.672904 3.874106 2.149085 40 H 2.155442 3.874022 8.688257 1.083000 3.416620 41 H 3.846384 2.168138 8.978574 3.405881 1.083820 42 H 3.758635 4.831673 7.139729 4.450822 5.403220 43 H 7.626687 8.394307 2.219661 8.967369 9.645773 44 H 5.869245 4.967884 7.983632 6.454359 5.624056 45 H 9.290044 9.599441 2.749768 10.661452 10.941691 46 H 7.407759 6.687154 2.681326 8.668661 8.049182 47 H 11.295232 11.234977 4.663497 12.666215 12.615492 48 H 9.825494 8.892491 4.640289 11.060897 10.224646 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130311 8.900370 0.000000 24 C 7.839773 2.544290 9.852858 0.000000 25 C 2.099300 7.726473 5.714977 7.955410 0.000000 26 C 8.875178 3.033593 11.155463 1.407359 9.061673 27 C 8.005795 3.787587 9.819190 1.406742 7.766158 28 C 9.906617 4.420053 12.263449 2.432184 9.877004 29 C 9.132897 4.971545 11.056251 2.432801 8.698267 30 C 10.030230 5.233262 12.225951 2.812984 9.717316 31 C 11.251820 6.640946 13.499043 4.244404 10.786726 32 H 4.990050 4.226807 4.861771 5.705606 6.084204 33 H 3.204178 3.880204 6.150010 4.680596 3.884508 34 H 2.654903 4.680620 5.113580 6.093714 4.152867 35 H 6.456105 4.891785 5.747504 4.941337 6.583142 36 H 6.208142 5.794542 4.340698 6.430781 6.653403 37 H 7.054752 4.629007 5.956883 5.383521 7.647210 38 H 3.701921 5.725660 5.151949 5.657169 3.169138 39 H 4.719675 7.344112 3.376254 7.485185 4.333120 40 H 5.114511 8.551396 2.165327 10.020872 6.413972 41 H 5.820786 9.491718 2.147166 9.899289 5.615320 42 H 1.080709 7.015494 5.214593 8.233788 3.158159 43 H 7.691472 1.079838 9.873628 2.951798 8.542226 44 H 3.144191 8.541925 6.317292 8.514292 1.081201 45 H 9.025800 2.735237 11.396480 2.167969 9.439343 46 H 7.415015 4.055583 8.920466 2.150531 7.071686 47 H 10.751741 5.077398 13.250586 3.414141 10.781597 48 H 9.458854 5.912898 11.210296 3.415039 8.798354 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420740 33 H 5.753146 5.001404 6.857105 6.237626 7.073180 34 H 7.117997 6.557258 8.337219 7.862534 8.673872 35 H 6.287016 4.730638 7.231973 5.922374 7.082207 36 H 7.731976 6.402555 8.796785 7.649070 8.767488 37 H 6.554506 5.575726 7.657491 6.834736 7.786491 38 H 6.978250 5.316534 7.832695 6.389670 7.582397 39 H 8.873331 7.093615 9.763101 8.171227 9.456941 40 H 11.189113 10.287425 12.429446 11.621099 12.635045 41 H 11.280717 9.560064 12.219473 10.643705 11.936060 42 H 9.201885 8.560029 10.313884 9.743672 10.567787 43 H 2.922725 4.331397 4.262083 5.333498 5.311484 44 H 9.617339 8.175450 10.319319 8.984315 10.033941 45 H 1.084337 3.409017 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391526 3.253419 0.000000 34 H 10.035068 2.624602 1.777895 0.000000 35 H 8.327124 3.063754 4.293684 4.776394 0.000000 36 H 10.051180 2.499672 4.737257 4.548960 1.775327 37 H 9.100350 2.477620 4.869490 4.902229 1.773601 38 H 8.749123 4.050800 2.623462 3.475721 3.515342 39 H 10.607603 4.338713 4.556628 4.591119 3.577911 40 H 13.995235 4.506994 6.160088 4.655284 6.451546 41 H 13.084064 5.825246 6.625250 6.122082 5.582195 42 H 11.835801 4.954636 3.585174 2.555092 6.888363 43 H 6.648647 5.159467 4.729084 5.471396 5.943891 44 H 11.004868 7.017024 4.781385 5.205468 7.182833 45 H 4.589039 6.864615 5.936722 7.126574 6.755739 46 H 4.603403 5.596522 4.538623 6.066340 3.864338 47 H 2.682276 8.978472 7.732621 9.167367 8.254004 48 H 2.681948 8.070713 6.738344 8.390539 6.131540 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018530 4.843077 0.000000 39 H 3.206402 4.744479 2.431734 0.000000 40 H 4.945098 6.147858 6.083875 4.957020 0.000000 41 H 4.553719 6.319083 4.792305 2.498936 4.304749 42 H 6.468384 7.230284 4.530650 5.379821 4.749974 43 H 6.824721 5.582053 6.726625 8.407052 9.393813 44 H 7.344636 8.397323 3.695711 4.728295 7.239858 45 H 8.044836 6.774745 7.494874 9.373487 11.223221 46 H 5.568635 4.952978 4.426622 6.084777 9.539671 47 H 9.784085 8.576085 8.855115 10.816768 13.327647 48 H 7.891403 7.240252 6.482623 8.148005 11.964934 41 42 43 44 45 41 H 0.000000 42 H 6.270196 0.000000 43 H 10.538547 7.691856 0.000000 44 H 5.900396 4.174195 9.359137 0.000000 45 H 11.714867 9.230529 2.256947 10.077048 0.000000 46 H 8.548113 8.031580 4.806127 7.457769 4.302994 47 H 13.267244 11.111900 4.707954 11.229730 2.452758 48 H 10.590161 10.157956 6.355354 8.966813 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1363605278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000684 -0.000003447 -0.000002421 2 9 0.000000422 -0.000002906 -0.000000878 3 9 -0.000000151 0.000000845 -0.000000238 4 8 -0.000000263 0.000001534 0.000000582 5 7 -0.000000420 -0.000001392 0.000003573 6 7 0.000000230 -0.000000126 -0.000001506 7 7 -0.000000302 0.000000344 0.000003852 8 7 -0.000000265 -0.000001793 0.000005912 9 7 -0.000000429 0.000003538 0.000000019 10 6 0.000000001 -0.000000127 0.000000116 11 6 0.000000182 -0.000000427 -0.000001852 12 6 0.000000107 -0.000001721 0.000001464 13 6 -0.000000148 0.000000177 -0.000000017 14 6 0.000000226 0.000001094 -0.000003241 15 6 0.000000360 -0.000001097 -0.000001837 16 6 0.000000211 -0.000001237 -0.000000458 17 6 -0.000000199 0.000001850 0.000000465 18 6 0.000000301 -0.000001068 -0.000001675 19 6 0.000000286 -0.000001054 -0.000000463 20 6 -0.000000297 0.000002123 0.000000262 21 6 -0.000000298 -0.000002150 0.000004345 22 6 0.000000583 -0.000002849 -0.000002128 23 6 -0.000000038 0.000000645 -0.000000111 24 6 0.000000174 -0.000000096 -0.000001329 25 6 -0.000000856 0.000000218 0.000005871 26 6 0.000000266 -0.000000981 -0.000001506 27 6 -0.000000140 0.000001744 -0.000000789 28 6 0.000000112 -0.000000089 -0.000001055 29 6 -0.000000358 0.000002672 -0.000000414 30 6 -0.000000143 0.000001824 -0.000000680 31 6 -0.000000285 0.000002751 -0.000000272 32 1 0.000000484 -0.000001641 -0.000002363 33 1 0.000000055 -0.000001638 0.000001604 34 1 0.000000246 -0.000002927 0.000000985 35 1 0.000000019 0.000002287 -0.000002741 36 1 0.000000187 0.000001555 -0.000003241 37 1 0.000000407 0.000000748 -0.000004556 38 1 -0.000000412 0.000001679 0.000002006 39 1 -0.000000429 0.000002988 0.000000711 40 1 0.000000362 -0.000002208 -0.000000890 41 1 -0.000000513 0.000003428 0.000000556 42 1 0.000000082 -0.000003639 0.000003783 43 1 0.000000742 -0.000003878 -0.000002357 44 1 -0.000000855 0.000001042 0.000006777 45 1 0.000000528 -0.000002385 -0.000001962 46 1 -0.000000207 0.000002422 -0.000000581 47 1 0.000000261 -0.000000739 -0.000001329 48 1 -0.000000508 0.000004107 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000042 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 20 21 115 DE= 8.64D-12 DEPred=-1.72D-12 R=-5.03D+00 Trust test=-5.03D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00056 0.00241 0.00297 0.00371 0.00528 Eigenvalues --- 0.00691 0.00951 0.01428 0.01455 0.01473 Eigenvalues --- 0.01730 0.01767 0.01977 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02166 0.02173 0.02193 Eigenvalues --- 0.02201 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02717 0.02891 0.03753 0.04577 Eigenvalues --- 0.04817 0.04916 0.05297 0.05490 0.05510 Eigenvalues --- 0.05623 0.05836 0.05863 0.06385 0.07071 Eigenvalues --- 0.07794 0.08008 0.08159 0.09413 0.12563 Eigenvalues --- 0.14141 0.14641 0.15601 0.15990 0.16002 Eigenvalues --- 0.16004 0.16004 0.16006 0.16017 0.16051 Eigenvalues --- 0.16054 0.16112 0.16150 0.16424 0.17349 Eigenvalues --- 0.17699 0.18693 0.19370 0.20091 0.21943 Eigenvalues --- 0.22458 0.22702 0.22995 0.23970 0.24005 Eigenvalues --- 0.24281 0.24405 0.24916 0.24989 0.25026 Eigenvalues --- 0.25113 0.25554 0.25754 0.26158 0.26561 Eigenvalues --- 0.27339 0.28516 0.28769 0.28963 0.29999 Eigenvalues --- 0.31125 0.31785 0.32885 0.34298 0.34434 Eigenvalues --- 0.34558 0.34607 0.34751 0.34828 0.35158 Eigenvalues --- 0.35307 0.35436 0.35465 0.35539 0.35619 Eigenvalues --- 0.35669 0.35687 0.35753 0.35991 0.36176 Eigenvalues --- 0.36206 0.40683 0.41130 0.41415 0.41796 Eigenvalues --- 0.42390 0.42541 0.43621 0.44341 0.45418 Eigenvalues --- 0.45591 0.46192 0.46400 0.46820 0.47142 Eigenvalues --- 0.47192 0.47694 0.48886 0.49341 0.51036 Eigenvalues --- 0.51327 0.53263 0.53685 0.55027 0.59376 Eigenvalues --- 0.61969 0.63790 1.25582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.48593231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.08384 0.91616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 0.00000 2.63611 R31 2.04669 0.00000 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0.00000 0.00184 D80 -3.13961 0.00000 0.00000 -0.00000 0.00000 -3.13961 D81 -0.00110 0.00000 0.00000 -0.00000 0.00000 -0.00110 D82 -3.14132 0.00000 -0.00000 0.00000 0.00000 -3.14132 D83 3.13295 -0.00000 0.00000 -0.00000 0.00000 3.13295 D84 -0.00728 -0.00000 0.00000 -0.00000 0.00000 -0.00728 D85 -0.00041 -0.00000 0.00000 0.00000 0.00000 -0.00041 D86 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D87 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D88 -0.00011 -0.00000 0.00000 0.00000 0.00000 -0.00011 D89 -3.09579 0.00000 0.00002 0.00000 0.00002 -3.09577 D90 0.04631 0.00000 0.00002 0.00000 0.00002 0.04633 D91 0.04692 0.00000 0.00002 0.00000 0.00002 0.04694 D92 -3.09417 0.00000 0.00002 0.00000 0.00002 -3.09414 D93 -3.14133 -0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 -0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00012 -0.00000 0.00000 -0.00000 0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 -0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 D98 -0.00206 -0.00000 -0.00000 0.00000 -0.00000 -0.00206 D99 -0.00195 -0.00000 -0.00000 0.00000 -0.00000 -0.00195 D100 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 0.00000 -0.00000 0.00000 -3.13941 D102 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D103 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D104 -3.13656 0.00000 0.00000 0.00000 0.00000 -3.13656 D105 3.13987 -0.00000 -0.00000 0.00000 -0.00000 3.13987 D106 -0.00021 -0.00000 -0.00000 0.00000 -0.00000 -0.00021 D107 -0.00124 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13730 0.00000 -0.00000 -0.00000 -0.00000 3.13729 D112 -0.00266 0.00000 -0.00000 -0.00000 -0.00000 -0.00266 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D115 3.14018 -0.00000 -0.00000 0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 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=-9.988812D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778949 2.571635 2 9 0 -3.577955 -1.141542 1.742131 3 9 0 -7.049219 -1.128232 -1.422044 4 8 0 -0.882560 0.275595 -1.278989 5 7 0 -2.123233 2.064601 0.713503 6 7 0 1.551770 -1.020307 0.239906 7 7 0 -1.800108 2.771373 -0.406064 8 7 0 -3.448411 3.818608 0.736231 9 7 0 8.669039 0.995217 -1.657414 10 6 0 -1.573942 -0.217073 -0.145675 11 6 0 -0.893068 -1.575049 0.259512 12 6 0 -1.444161 0.809582 1.015627 13 6 0 -3.058588 -0.466743 -0.481634 14 6 0 -0.817742 -2.545979 -0.933345 15 6 0 0.480081 -1.401021 0.869804 16 6 0 -3.987632 -0.912021 0.464213 17 6 0 -3.547640 -0.258104 -1.777352 18 6 0 2.666313 -0.991900 1.061876 19 6 0 -5.326998 -1.141936 0.182974 20 6 0 -4.884457 -0.474662 -2.111956 21 6 0 -3.106117 2.705550 1.374913 22 6 0 2.426611 -1.372692 2.361096 23 6 0 -5.751803 -0.913178 -1.120134 24 6 0 3.961480 -0.571614 0.496730 25 6 0 -2.626084 3.808183 -0.345794 26 6 0 5.140295 -0.573729 1.265528 27 6 0 4.034175 -0.154725 -0.844853 28 6 0 6.350457 -0.172440 0.718021 29 6 0 5.239579 0.248537 -1.403885 30 6 0 6.409269 0.242992 -0.624710 31 6 0 7.655326 0.657648 -1.194241 32 1 0 -1.532357 -2.017111 1.027983 33 1 0 -0.385856 1.023955 1.176985 34 1 0 -1.875809 0.421024 1.936870 35 1 0 -0.169071 -2.144309 -1.712794 36 1 0 -1.810875 -2.717459 -1.355355 37 1 0 -0.414374 -3.507615 -0.605147 38 1 0 -1.073541 1.232835 -1.346111 39 1 0 -2.850970 0.076240 -2.536223 40 1 0 -6.007231 -1.485319 0.952558 41 1 0 -5.250229 -0.309632 -3.118753 42 1 0 -3.528033 2.336149 2.298743 43 1 0 3.116162 -1.435521 3.189723 44 1 0 -2.627410 4.577373 -1.105622 45 1 0 5.118945 -0.893847 2.301315 46 1 0 3.130199 -0.150702 -1.441463 47 1 0 7.251164 -0.179608 1.321759 48 1 0 5.281574 0.568372 -2.439301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466812 0.000000 3 F 8.799382 4.697005 0.000000 4 O 4.664943 4.289592 6.326047 0.000000 5 N 5.154153 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346537 8.760749 3.148391 4.821473 7 N 6.012487 4.804829 6.617575 2.798714 1.362852 8 N 7.242310 5.062776 6.488081 4.816393 2.198443 9 N 9.384058 12.888426 15.862789 9.586141 11.101260 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741712 2.981237 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921367 4.092603 6.409379 2.843404 5.066939 15 C 1.766359 4.158839 7.875108 3.047153 4.337305 16 C 5.270369 1.361466 3.602502 3.753753 3.521138 17 C 6.310493 3.628793 3.625523 2.763305 3.691646 18 C 2.552493 6.282995 10.028958 4.436293 5.692391 19 C 6.574148 2.343102 2.354211 4.888738 4.563710 20 C 7.453145 4.123792 2.364176 4.155947 4.696321 21 C 6.043638 3.893275 6.170000 4.229904 1.346974 22 C 1.723820 6.040808 10.206040 5.188225 5.935540 23 C 7.539404 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662828 11.190487 5.228352 6.634784 25 C 7.157120 5.455755 6.714956 4.048445 2.101200 26 C 4.722808 8.749711 12.494589 6.593231 7.747539 27 C 5.000042 8.100051 11.141027 4.954587 6.728117 28 C 6.100674 10.028027 13.603115 7.517002 8.764006 29 C 6.319860 9.464600 12.365694 6.123473 7.873527 30 C 6.794617 10.356810 13.551637 7.321196 8.826815 31 C 8.221954 11.749297 14.814348 8.546850 10.061770 32 H 2.777720 2.336900 6.101516 3.316753 4.136231 33 H 3.335407 3.898494 7.469087 2.615066 2.077556 34 H 3.494958 2.318800 6.359769 3.368894 2.063781 35 H 4.400184 4.956061 6.960846 2.559919 5.236467 36 H 4.789079 3.898783 5.474516 3.134640 5.219755 37 H 3.803981 4.595244 7.095770 3.871167 5.975670 38 H 5.272423 4.631090 6.425662 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344145 3.878646 40 H 6.968912 2.577400 2.617629 5.860279 5.267307 41 H 8.409396 5.207377 2.604860 4.775328 5.486463 42 H 5.952769 3.522306 6.184250 4.903527 2.135459 43 H 2.455541 6.855155 11.166816 6.235951 6.770066 44 H 8.088943 6.459042 7.225403 4.645413 3.142838 45 H 4.451577 8.718378 12.727236 7.085495 7.982650 46 H 4.934781 7.491086 10.226265 4.038609 6.095080 47 H 6.796705 10.879882 14.592096 8.551524 9.658456 48 H 7.142981 9.944819 12.488463 6.279218 8.185966 6 7 8 9 10 6 N 0.000000 7 N 5.101882 0.000000 8 N 6.975905 2.262398 0.000000 9 N 7.636601 10.692223 12.670188 0.000000 10 C 3.250220 3.008282 4.536310 10.424666 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572217 12 C 3.595252 2.448780 3.626198 10.462142 1.555470 13 C 4.699197 3.474893 4.472068 11.876743 1.542523 14 C 3.052667 5.432982 7.086315 10.152012 2.572171 15 C 1.300090 4.923004 6.534173 8.898755 2.579136 16 C 5.544999 4.371503 4.769025 12.974213 2.584728 17 C 5.536629 3.756598 4.790357 12.281386 2.561159 18 C 1.385153 6.022125 7.786969 6.883015 4.476416 19 C 6.880079 5.300935 5.333120 14.277378 3.879280 20 C 6.874154 4.791661 5.348510 13.640543 3.859031 21 C 6.071751 2.209496 1.328148 12.279029 3.633383 22 C 2.321416 6.534187 8.006601 7.792517 4.860430 23 C 7.429897 5.449927 5.580457 14.556488 4.346108 24 C 2.464546 6.722090 8.616142 5.408919 5.583841 25 C 6.411850 1.326968 1.359084 11.713792 4.165301 26 C 3.758835 7.883725 9.661193 4.843265 6.870202 27 C 2.843988 6.541670 8.618370 4.844026 5.651877 28 C 4.896414 8.738496 10.580483 3.518798 7.971453 29 C 4.232251 7.544371 9.633622 3.518949 6.944347 30 C 5.093013 8.592693 10.574074 2.595936 8.010792 31 C 6.490432 9.720817 11.705185 1.164516 9.329738 32 H 3.335644 5.005772 6.149146 10.970595 2.149264 33 H 2.968421 2.749477 4.169363 9.488191 2.168208 34 H 4.087227 3.319520 3.931689 11.155376 2.198928 35 H 2.835085 5.341512 7.232438 9.379333 2.853728 36 H 4.090546 5.570327 7.055241 11.122221 2.787722 37 H 3.281239 6.433162 8.042276 10.192701 3.519002 38 H 3.805832 1.943884 4.081957 9.750448 1.947738 39 H 5.319156 3.592440 5.007115 11.589971 2.726087 40 H 7.606748 6.137196 5.892877 15.111516 4.740107 41 H 7.619241 5.362333 5.928728 14.056463 4.728937 42 H 6.427208 3.239001 2.155334 12.892550 4.038885 43 H 3.364692 7.402523 8.758944 7.761293 5.882735 44 H 7.114072 2.106050 2.154574 11.863646 5.001801 45 H 4.121910 8.284746 9.902338 5.642984 7.158248 46 H 2.464681 5.823959 7.985980 5.660257 4.879797 47 H 5.861764 9.675700 11.437196 3.502294 8.946354 48 H 4.859371 7.690089 9.841782 3.502637 7.271571 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930736 3.090090 0.000000 15 C 1.512706 2.934406 3.901466 2.499323 0.000000 16 C 3.171410 3.120453 1.398579 3.830299 4.512658 17 C 3.595818 3.655859 1.400567 3.660473 4.953406 18 C 3.695003 4.488148 5.952538 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852927 5.853292 20 C 4.771362 4.823556 2.447817 4.713560 6.207036 21 C 4.946235 2.546739 3.675931 6.176024 5.475388 22 C 3.934193 4.642788 6.244139 4.770301 2.452292 23 C 5.093997 5.107364 2.803640 5.200567 6.560048 24 C 4.962841 5.603384 7.088692 5.365090 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732834 8.383657 6.650038 4.749590 27 C 5.245442 5.865444 7.108908 5.409900 4.138223 28 C 7.392307 7.861870 9.489780 7.729410 5.999481 29 C 6.610727 7.130301 8.379842 6.687441 5.526620 30 C 7.577020 8.042890 9.495499 7.752632 6.331795 31 C 8.953958 9.365215 10.796297 9.062239 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593206 34 H 2.786328 1.089031 2.834829 4.261543 3.163653 35 H 2.176745 4.218484 3.560799 1.090713 2.764722 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809888 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987907 40 H 5.161689 5.108049 3.433496 5.622493 6.488387 41 H 5.656749 5.729912 3.432546 5.424408 7.066553 42 H 5.137994 2.884323 3.975812 6.451918 5.663328 43 H 4.967850 5.528447 7.248788 5.805894 3.511715 44 H 6.536347 4.482859 5.100822 7.351648 7.021397 45 H 6.385710 6.901378 8.648657 6.959656 4.881138 46 H 4.594427 5.280549 6.270745 4.645619 3.732075 47 H 8.330914 8.756762 10.470227 8.705885 6.895192 48 H 7.071353 7.565065 8.629150 7.012042 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681211 6.871164 0.000000 19 C 1.387753 2.791084 8.042886 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349133 6.862221 4.599584 5.043262 22 C 6.704692 7.352600 1.374930 8.057042 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852173 1.474276 9.311259 9.223082 25 C 4.978981 4.408323 7.282293 5.663763 5.153866 26 C 9.169275 9.210806 2.517325 10.538454 10.578887 27 C 8.163121 7.639644 2.491490 9.469033 9.013873 28 C 10.367618 10.208161 3.789811 11.729841 11.589797 29 C 9.485680 8.809733 3.773640 10.775161 10.174502 30 C 10.517384 10.035921 4.287102 11.845267 11.413815 31 C 11.864772 11.255446 5.718507 13.178618 12.624202 32 H 2.750897 3.876257 4.322156 3.984881 4.845094 33 H 4.150763 4.513165 3.659598 5.485802 5.770649 34 H 2.899228 4.129367 4.836615 4.174889 5.123202 35 H 4.565008 3.869969 4.131132 5.585956 5.018158 36 H 3.362842 3.040207 5.372689 4.148717 3.879367 37 H 4.544096 4.663769 4.312588 5.509215 5.608112 38 H 4.045938 2.920623 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688256 1.083000 3.416620 41 H 3.846384 2.168138 8.978574 3.405881 1.083820 42 H 3.758636 4.831675 7.139725 4.450824 5.403222 43 H 7.626687 8.394308 2.219661 8.967368 9.645774 44 H 5.869245 4.967886 7.983631 6.454359 5.624058 45 H 9.290050 9.599447 2.749768 10.661456 10.941696 46 H 7.407748 6.687144 2.681326 8.668652 8.049175 47 H 11.295236 11.234982 4.663497 12.666217 12.615496 48 H 9.825484 8.892483 4.640288 11.060889 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943752 0.000000 23 C 5.130312 8.900370 0.000000 24 C 7.839767 2.544290 9.852857 0.000000 25 C 2.099300 7.726476 5.714978 7.955405 0.000000 26 C 8.875187 3.033594 11.155465 1.407359 9.061685 27 C 8.005767 3.787587 9.819186 1.406742 7.766128 28 C 9.906621 4.420053 12.263451 2.432184 9.877011 29 C 9.132868 4.971544 11.056247 2.432801 8.698235 30 C 10.030217 5.233262 12.225950 2.812984 9.717303 31 C 11.251805 6.640946 13.499041 4.244404 10.786710 32 H 4.990051 4.226807 4.861770 5.705606 6.084205 33 H 3.204178 3.880207 6.150010 4.680590 3.884508 34 H 2.654903 4.680620 5.113580 6.093709 4.152867 35 H 6.456106 4.891783 5.747506 4.941338 6.583142 36 H 6.208143 5.794541 4.340700 6.430782 6.653404 37 H 7.054752 4.629005 5.956884 5.383524 7.647210 38 H 3.701921 5.725663 5.151949 5.657167 3.169138 39 H 4.719677 7.344113 3.376254 7.485185 4.333122 40 H 5.114512 8.551395 2.165327 10.020871 6.413972 41 H 5.820788 9.491718 2.147166 9.899290 5.615322 42 H 1.080709 7.015495 5.214595 8.233781 3.158159 43 H 7.691473 1.079838 9.873628 2.951798 8.542230 44 H 3.144191 8.541928 6.317293 8.514287 1.081201 45 H 9.025825 2.735238 11.396484 2.167968 9.439371 46 H 7.414970 4.055582 8.920459 2.150531 7.071637 47 H 10.751754 5.077399 13.250589 3.414141 10.781615 48 H 9.458811 5.912897 11.210290 3.415039 8.798306 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753154 5.001379 6.857108 6.237603 7.073170 34 H 7.118002 6.557239 8.337221 7.862516 8.673863 35 H 6.287009 4.730649 7.231969 5.922384 7.082209 36 H 7.731971 6.402564 8.796781 7.649078 8.767490 37 H 6.554498 5.575743 7.657486 6.834753 7.786497 38 H 6.978258 5.316516 7.832700 6.389653 7.582391 39 H 8.873335 7.093610 9.763104 8.171222 9.456940 40 H 11.189114 10.287420 12.429446 11.621094 12.635043 41 H 11.280720 9.560062 12.219475 10.643703 11.936060 42 H 9.201893 8.560002 10.313887 9.743644 10.567774 43 H 2.922726 4.331396 4.262083 5.333497 5.311483 44 H 9.617352 8.175419 10.319327 8.984282 10.033928 45 H 1.084337 3.409017 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391514 3.253420 0.000000 34 H 10.035058 2.624602 1.777895 0.000000 35 H 8.327127 3.063754 4.293683 4.776394 0.000000 36 H 10.051183 2.499672 4.737257 4.548960 1.775327 37 H 9.100357 2.477620 4.869489 4.902229 1.773601 38 H 8.749115 4.050800 2.623462 3.475721 3.515341 39 H 10.607601 4.338712 4.556628 4.591119 3.577912 40 H 13.995232 4.506994 6.160088 4.655283 6.451549 41 H 13.084064 5.825245 6.625250 6.122083 5.582197 42 H 11.835785 4.954637 3.585173 2.555092 6.888364 43 H 6.648647 5.159467 4.729088 5.471397 5.943889 44 H 11.004852 7.017024 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936743 7.126590 6.755727 46 H 4.603403 5.596523 4.538583 6.066311 3.864360 47 H 2.682276 8.978471 7.732632 9.167374 8.253996 48 H 2.681948 8.070714 6.738312 8.390513 6.131556 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018529 4.843077 0.000000 39 H 3.206400 4.744478 2.431734 0.000000 40 H 4.945102 6.147859 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792305 2.498937 4.304749 42 H 6.468386 7.230285 4.530650 5.379823 4.749975 43 H 6.824720 5.582051 6.726628 8.407053 9.393812 44 H 7.344636 8.397323 3.695711 4.728297 7.239857 45 H 8.044825 6.774726 7.494890 9.373494 11.223225 46 H 5.568651 4.953008 4.426590 6.084767 9.539663 47 H 9.784078 8.576075 8.855124 10.816773 13.327649 48 H 7.891417 7.240277 6.482596 8.147997 11.964927 41 42 43 44 45 41 H 0.000000 42 H 6.270198 0.000000 43 H 10.538548 7.691857 0.000000 44 H 5.900398 4.174195 9.359141 0.000000 45 H 11.714872 9.230552 2.256949 10.077077 0.000000 46 H 8.548108 8.031539 4.806125 7.457718 4.302994 47 H 13.267248 11.111913 4.707955 11.229749 2.452758 48 H 10.590156 10.157916 6.355353 8.966762 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1364996308 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3.11D-15 for 3401. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1656. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2428 911. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.81D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000689 -0.000003400 -0.000002415 2 9 0.000000438 -0.000002916 -0.000000852 3 9 -0.000000124 0.000000848 -0.000000233 4 8 -0.000000285 0.000001576 0.000000634 5 7 -0.000000287 -0.000001245 0.000003329 6 7 0.000000186 -0.000000115 -0.000001529 7 7 -0.000000466 0.000000242 0.000004147 8 7 -0.000000470 -0.000001587 0.000005943 9 7 -0.000000402 0.000003546 0.000000004 10 6 -0.000000014 -0.000000086 0.000000099 11 6 0.000000231 -0.000000471 -0.000001845 12 6 0.000000043 -0.000001625 0.000001476 13 6 -0.000000093 0.000000169 -0.000000001 14 6 0.000000217 0.000001115 -0.000003207 15 6 0.000000341 -0.000001134 -0.000001855 16 6 0.000000229 -0.000001231 -0.000000487 17 6 -0.000000216 0.000001854 0.000000452 18 6 0.000000318 -0.000001053 -0.000001660 19 6 0.000000241 -0.000001063 -0.000000492 20 6 -0.000000287 0.000002125 0.000000276 21 6 -0.000000173 -0.000002405 0.000004373 22 6 0.000000577 -0.000002875 -0.000002131 23 6 -0.000000053 0.000000639 -0.000000120 24 6 0.000000152 -0.000000095 -0.000001328 25 6 -0.000000617 0.000000094 0.000005705 26 6 0.000000302 -0.000000965 -0.000001497 27 6 -0.000000118 0.000001739 -0.000000790 28 6 0.000000139 -0.000000034 -0.000001165 29 6 -0.000000274 0.000002663 -0.000000398 30 6 -0.000000120 0.000001815 -0.000000662 31 6 -0.000000408 0.000002709 -0.000000210 32 1 0.000000477 -0.000001641 -0.000002367 33 1 0.000000030 -0.000001666 0.000001592 34 1 0.000000259 -0.000002930 0.000000998 35 1 0.000000022 0.000002281 -0.000002754 36 1 0.000000179 0.000001553 -0.000003249 37 1 0.000000411 0.000000746 -0.000004563 38 1 -0.000000408 0.000001651 0.000001988 39 1 -0.000000448 0.000002995 0.000000708 40 1 0.000000366 -0.000002213 -0.000000887 41 1 -0.000000501 0.000003432 0.000000570 42 1 0.000000047 -0.000003640 0.000003830 43 1 0.000000735 -0.000003885 -0.000002345 44 1 -0.000000882 0.000001093 0.000006774 45 1 0.000000517 -0.000002357 -0.000001946 46 1 -0.000000222 0.000002392 -0.000000597 47 1 0.000000231 -0.000000715 -0.000001325 48 1 -0.000000510 0.000004068 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006774 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000076 RMS 0.000000022 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 116 DE= -3.73D-11 DEPred=-9.99D-12 R= 3.73D+00 Trust test= 3.73D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00031 0.00240 0.00286 0.00367 0.00529 Eigenvalues --- 0.00696 0.00951 0.01422 0.01455 0.01471 Eigenvalues --- 0.01746 0.01772 0.01978 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02126 0.02132 Eigenvalues --- 0.02145 0.02162 0.02167 0.02173 0.02193 Eigenvalues --- 0.02201 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02727 0.02893 0.03753 0.04748 Eigenvalues --- 0.04856 0.05018 0.05336 0.05503 0.05553 Eigenvalues --- 0.05625 0.05839 0.05893 0.06388 0.07133 Eigenvalues --- 0.07831 0.08018 0.08175 0.09417 0.12629 Eigenvalues --- 0.14278 0.14816 0.15784 0.15992 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16019 0.16051 Eigenvalues --- 0.16056 0.16116 0.16155 0.16458 0.17433 Eigenvalues --- 0.17707 0.18722 0.19539 0.20108 0.21966 Eigenvalues --- 0.22460 0.22718 0.23096 0.23990 0.24043 Eigenvalues --- 0.24309 0.24419 0.24919 0.24992 0.25056 Eigenvalues --- 0.25160 0.25560 0.25763 0.26166 0.26567 Eigenvalues --- 0.27351 0.28537 0.28783 0.29075 0.30278 Eigenvalues --- 0.31536 0.31810 0.32957 0.34346 0.34434 Eigenvalues --- 0.34561 0.34614 0.34754 0.34852 0.35159 Eigenvalues --- 0.35381 0.35437 0.35475 0.35539 0.35626 Eigenvalues --- 0.35677 0.35703 0.35766 0.35994 0.36191 Eigenvalues --- 0.36222 0.40785 0.41168 0.41434 0.41906 Eigenvalues --- 0.42413 0.42578 0.43645 0.44516 0.45466 Eigenvalues --- 0.45625 0.46271 0.46429 0.46848 0.47140 Eigenvalues --- 0.47231 0.47755 0.48901 0.49448 0.51114 Eigenvalues --- 0.51387 0.53289 0.53736 0.55047 0.59508 Eigenvalues --- 0.62212 0.63892 1.25808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-8.80642423D-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: 0.58098 0.41902 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000882 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 0.00000 0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 -0.00000 0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 0.00000 -0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 -0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 -0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 0.00000 -0.00000 0.00000 0.00000 1.79311 A9 1.87060 0.00000 -0.00000 0.00000 0.00000 1.87060 A10 1.90409 0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 -0.00000 0.00000 0.00000 1.97983 A17 1.85171 -0.00000 -0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 -0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 -0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 -0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 0.00000 0.00000 1.89739 A25 1.94228 -0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 0.00000 -0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 -0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 -0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 -0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 -0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 -0.00000 0.00000 0.00000 1.88943 A36 1.97868 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.499317D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778963 2.571629 2 9 0 -3.577952 -1.141538 1.742134 3 9 0 -7.049224 -1.128225 -1.422032 4 8 0 -0.882562 0.275590 -1.278996 5 7 0 -2.123227 2.064600 0.713499 6 7 0 1.551769 -1.020310 0.239903 7 7 0 -1.800103 2.771370 -0.406069 8 7 0 -3.448400 3.818609 0.736233 9 7 0 8.669036 0.995231 -1.657406 10 6 0 -1.573942 -0.217076 -0.145679 11 6 0 -0.893069 -1.575053 0.259506 12 6 0 -1.444155 0.809580 1.015622 13 6 0 -3.058589 -0.466744 -0.481634 14 6 0 -0.817744 -2.545982 -0.933351 15 6 0 0.480079 -1.401028 0.869800 16 6 0 -3.987632 -0.912018 0.464216 17 6 0 -3.547644 -0.258105 -1.777350 18 6 0 2.666312 -0.991905 1.061875 19 6 0 -5.326999 -1.141930 0.182981 20 6 0 -4.884462 -0.474660 -2.111951 21 6 0 -3.106106 2.705551 1.374913 22 6 0 2.426609 -1.372703 2.361092 23 6 0 -5.751807 -0.913173 -1.120126 24 6 0 3.961478 -0.571614 0.496730 25 6 0 -2.626077 3.808182 -0.345795 26 6 0 5.140290 -0.573718 1.265533 27 6 0 4.034176 -0.154733 -0.844854 28 6 0 6.350452 -0.172425 0.718028 29 6 0 5.239580 0.248533 -1.403884 30 6 0 6.409266 0.242999 -0.624705 31 6 0 7.655323 0.657659 -1.194234 32 1 0 -1.532359 -2.017115 1.027977 33 1 0 -0.385850 1.023951 1.176977 34 1 0 -1.875802 0.421022 1.936867 35 1 0 -0.169072 -2.144312 -1.712800 36 1 0 -1.810877 -2.717460 -1.355362 37 1 0 -0.414377 -3.507618 -0.605153 38 1 0 -1.073541 1.232831 -1.346116 39 1 0 -2.850975 0.076237 -2.536224 40 1 0 -6.007231 -1.485311 0.952567 41 1 0 -5.250237 -0.309631 -3.118748 42 1 0 -3.528019 2.336151 2.298745 43 1 0 3.116160 -1.435537 3.189719 44 1 0 -2.627404 4.577372 -1.105624 45 1 0 5.118938 -0.893828 2.301323 46 1 0 3.130202 -0.150718 -1.441467 47 1 0 7.251156 -0.179583 1.321770 48 1 0 5.281576 0.568362 -2.439302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664947 4.289592 6.326047 0.000000 5 N 5.154156 3.667919 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148392 4.821468 7 N 6.012493 4.804828 6.617574 2.798714 1.362852 8 N 7.242313 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888419 15.862791 9.586141 11.101246 10 C 3.910519 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741716 2.981236 6.412023 2.421942 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921365 4.092607 6.409383 2.843403 5.066939 15 C 1.766359 4.158836 7.875108 3.047156 4.337304 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282990 10.028958 4.436296 5.692386 19 C 6.574144 2.343101 2.354211 4.888738 4.563709 20 C 7.453143 4.123792 2.364176 4.155947 4.696321 21 C 6.043640 3.893274 6.170001 4.229905 1.346974 22 C 1.723820 6.040803 10.206038 5.188230 5.935539 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662822 11.190488 5.228354 6.634776 25 C 7.157125 5.455753 6.714956 4.048446 2.101200 26 C 4.722808 8.749703 12.494588 6.593231 7.747524 27 C 5.000042 8.100048 11.141030 4.954590 6.728113 28 C 6.100674 10.028020 13.603115 7.517002 8.763991 29 C 6.319860 9.464596 12.365698 6.123475 7.873521 30 C 6.794617 10.356804 13.551640 7.321196 8.826803 31 C 8.221954 11.749290 14.814350 8.546850 10.061758 32 H 2.777719 2.336901 6.101514 3.316753 4.136232 33 H 3.335413 3.898494 7.469087 2.615066 2.077556 34 H 3.494958 2.318799 6.359769 3.368894 2.063781 35 H 4.400182 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898790 5.474521 3.134637 5.219755 37 H 3.803978 4.595247 7.095773 3.871166 5.975670 38 H 5.272428 4.631090 6.425662 0.978411 2.456766 39 H 6.527213 4.507307 4.507487 2.344145 3.878648 40 H 6.968907 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486464 42 H 5.952769 3.522305 6.184251 4.903528 2.135459 43 H 2.455541 6.855149 11.166813 6.235956 6.770066 44 H 8.088948 6.459040 7.225402 4.645414 3.142838 45 H 4.451578 8.718368 12.727234 7.085494 7.982633 46 H 4.934781 7.491086 10.226270 4.038615 6.095083 47 H 6.796706 10.879873 14.592095 8.551522 9.658437 48 H 7.142981 9.944817 12.488469 6.279221 8.185963 6 7 8 9 10 6 N 0.000000 7 N 5.101878 0.000000 8 N 6.975899 2.262398 0.000000 9 N 7.636601 10.692212 12.670170 0.000000 10 C 3.250219 3.008282 4.536311 10.424663 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595246 2.448781 3.626198 10.462130 1.555470 13 C 4.699197 3.474892 4.472069 11.876742 1.542523 14 C 3.052669 5.432982 7.086316 10.152016 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544998 4.371502 4.769025 12.974210 2.584728 17 C 5.536630 3.756599 4.790360 12.281389 2.561159 18 C 1.385154 6.022123 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333120 14.277376 3.879280 20 C 6.874156 4.791661 5.348513 13.640546 3.859031 21 C 6.071745 2.209496 1.328148 12.279012 3.633384 22 C 2.321416 6.534189 8.006599 7.792518 4.860431 23 C 7.429898 5.449926 5.580458 14.556490 4.346108 24 C 2.464546 6.722084 8.616131 5.408919 5.583839 25 C 6.411846 1.326968 1.359084 11.713778 4.165302 26 C 3.758836 7.883713 9.661174 4.843265 6.870198 27 C 2.843988 6.541668 8.618365 4.844026 5.651877 28 C 4.896415 8.738483 10.580463 3.518798 7.971449 29 C 4.232251 7.544368 9.633615 3.518949 6.944346 30 C 5.093013 8.592684 10.574059 2.595936 8.010789 31 C 6.490432 9.720806 11.705169 1.164516 9.329735 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968413 2.749477 4.169362 9.488177 2.168208 34 H 4.087219 3.319520 3.931689 11.155362 2.198928 35 H 2.835087 5.341511 7.232439 9.379336 2.853728 36 H 4.090547 5.570326 7.055242 11.122225 2.787721 37 H 3.281243 6.433162 8.042277 10.192708 3.519002 38 H 3.805831 1.943884 4.081958 9.750444 1.947738 39 H 5.319158 3.592441 5.007119 11.589975 2.726087 40 H 7.606746 6.137194 5.892876 15.111514 4.740107 41 H 7.619244 5.362333 5.928732 14.056469 4.728937 42 H 6.427200 3.239001 2.155334 12.892531 4.038886 43 H 3.364692 7.402527 8.758944 7.761294 5.882736 44 H 7.114069 2.106050 2.154574 11.863632 5.001801 45 H 4.121911 8.284732 9.902315 5.642984 7.158244 46 H 2.464680 5.823965 7.985984 5.660257 4.879799 47 H 5.861764 9.675684 11.437172 3.502294 8.946349 48 H 4.859370 7.690089 9.841779 3.502637 7.271571 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475386 22 C 3.934193 4.642787 6.244138 4.770300 2.452292 23 C 5.093997 5.107363 2.803640 5.200570 6.560047 24 C 4.962841 5.603376 7.088691 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198079 6.732821 8.383654 6.650044 4.749590 27 C 5.245442 5.865439 7.108909 5.409900 4.138223 28 C 7.392307 7.861857 9.489777 7.729415 5.999481 29 C 6.610727 7.130294 8.379843 6.687442 5.526620 30 C 7.577021 8.042879 9.495498 7.752635 6.331795 31 C 8.953958 9.365204 10.796296 9.062242 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161689 5.108048 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066554 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528447 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021397 45 H 6.385711 6.901363 8.648653 6.959664 4.881139 46 H 4.594426 5.280550 6.270749 4.645616 3.732074 47 H 8.330915 8.756746 10.470223 8.705892 6.895193 48 H 7.071353 7.565061 8.629152 7.012041 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833179 4.349136 6.862214 4.599584 5.043264 22 C 6.704689 7.352601 1.374930 8.057039 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852175 1.474276 9.311257 9.223084 25 C 4.978980 4.408325 7.282290 5.663762 5.153868 26 C 9.169270 9.210806 2.517325 10.538450 10.578888 27 C 8.163121 7.639648 2.491490 9.469033 9.013877 28 C 10.367613 10.208162 3.789811 11.729837 11.589798 29 C 9.485679 8.809737 3.773640 10.775162 10.174507 30 C 10.517381 10.035923 4.287102 11.845265 11.413818 31 C 11.864769 11.255449 5.718507 13.178616 12.624206 32 H 2.750896 3.876255 4.322156 3.984879 4.845091 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836607 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585961 5.018163 36 H 3.362848 3.040207 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973366 5.105833 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758636 4.831677 7.139716 4.450824 5.403225 43 H 7.626683 8.394308 2.219661 8.967364 9.645774 44 H 5.869244 4.967887 7.983629 6.454358 5.624059 45 H 9.290043 9.599446 2.749769 10.661451 10.941696 46 H 7.407751 6.687150 2.681326 8.668655 8.049182 47 H 11.295230 11.234981 4.663498 12.666213 12.615496 48 H 9.825485 8.892489 4.640288 11.060892 10.224646 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130313 8.900368 0.000000 24 C 7.839756 2.544290 9.852858 0.000000 25 C 2.099300 7.726477 5.714978 7.955397 0.000000 26 C 8.875169 3.033594 11.155464 1.407359 9.061671 27 C 8.005762 3.787587 9.819189 1.406742 7.766126 28 C 9.906601 4.420053 12.263450 2.432184 9.876995 29 C 9.132860 4.971545 11.056250 2.432801 8.698230 30 C 10.030202 5.233262 12.225951 2.812984 9.717291 31 C 11.251788 6.640946 13.499042 4.244404 10.786697 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880207 6.150010 4.680580 3.884507 34 H 2.654903 4.680615 5.113580 6.093698 4.152868 35 H 6.456106 4.891783 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340705 6.430785 6.653404 37 H 7.054753 4.629004 5.956887 5.383529 7.647210 38 H 3.701922 5.725667 5.151949 5.657166 3.169139 39 H 4.719680 7.344115 3.376254 7.485188 4.333125 40 H 5.114511 8.551391 2.165327 10.020868 6.413971 41 H 5.820791 9.491719 2.147167 9.899293 5.615324 42 H 1.080709 7.015489 5.214597 8.233768 3.158159 43 H 7.691471 1.079838 9.873625 2.951799 8.542233 44 H 3.144191 8.541931 6.317293 8.514281 1.081201 45 H 9.025803 2.735238 11.396481 2.167969 9.439353 46 H 7.414973 4.055583 8.920465 2.150531 7.071643 47 H 10.751731 5.077399 13.250587 3.414141 10.781594 48 H 9.458807 5.912897 11.210295 3.415039 8.798305 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753139 5.001372 6.857093 6.237594 7.073157 34 H 7.117987 6.557232 8.337206 7.862507 8.673851 35 H 6.287015 4.730649 7.231975 5.922385 7.082213 36 H 7.731976 6.402564 8.796786 7.649079 8.767493 37 H 6.554508 5.575744 7.657496 6.834755 7.786503 38 H 6.978254 5.316518 7.832695 6.389653 7.582388 39 H 8.873337 7.093615 9.763107 8.171227 9.456943 40 H 11.189109 10.287420 12.429441 11.621094 12.635040 41 H 11.280723 9.560068 12.219479 10.643709 11.936065 42 H 9.201872 8.559995 10.313866 9.743634 10.567757 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617338 8.175419 10.319312 8.984278 10.033917 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391500 3.253423 0.000000 34 H 10.035045 2.624604 1.777895 0.000000 35 H 8.327131 3.063753 4.293680 4.776393 0.000000 36 H 10.051186 2.499672 4.737256 4.548962 1.775327 37 H 9.100364 2.477619 4.869489 4.902228 1.773601 38 H 8.749112 4.050800 2.623461 3.475720 3.515340 39 H 10.607605 4.338709 4.556628 4.591119 3.577914 40 H 13.995230 4.506993 6.160087 4.655283 6.451555 41 H 13.084070 5.825242 6.625251 6.122083 5.582202 42 H 11.835767 4.954638 3.585172 2.555093 6.888365 43 H 6.648648 5.159466 4.729089 5.471393 5.943888 44 H 11.004840 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864614 5.936726 7.126573 6.755734 46 H 4.603403 5.596522 4.538582 6.066309 3.864356 47 H 2.682276 8.978472 7.732614 9.167357 8.254003 48 H 2.681948 8.070713 6.738305 8.390507 6.131555 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744477 2.431736 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530651 5.379826 4.749975 43 H 6.824719 5.582049 6.726633 8.407056 9.393806 44 H 7.344635 8.397323 3.695712 4.728300 7.239855 45 H 8.044832 6.774739 7.494884 9.373494 11.223218 46 H 5.568648 4.953004 4.426596 6.084774 9.539665 47 H 9.784084 8.576086 8.855118 10.816775 13.327643 48 H 7.891416 7.240276 6.482598 8.148004 11.964928 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691852 0.000000 44 H 5.900400 4.174195 9.359145 0.000000 45 H 11.714872 9.230528 2.256948 10.077060 0.000000 46 H 8.548115 8.031539 4.806126 7.457726 4.302994 47 H 13.267250 11.111887 4.707955 11.229730 2.452758 48 H 10.590165 10.157910 6.355353 8.966763 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366641260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3314 2887. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 Conv=0.89D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000669 -0.000003382 -0.000002459 2 9 0.000000421 -0.000002911 -0.000000884 3 9 -0.000000142 0.000000848 -0.000000244 4 8 -0.000000277 0.000001636 0.000000692 5 7 -0.000000200 -0.000001129 0.000003117 6 7 0.000000110 -0.000000114 -0.000001515 7 7 -0.000000622 0.000000172 0.000004479 8 7 -0.000000658 -0.000001358 0.000005982 9 7 -0.000000323 0.000003565 -0.000000023 10 6 -0.000000076 -0.000000038 0.000000110 11 6 0.000000312 -0.000000521 -0.000001854 12 6 0.000000002 -0.000001511 0.000001464 13 6 -0.000000076 0.000000142 -0.000000022 14 6 0.000000207 0.000001135 -0.000003179 15 6 0.000000325 -0.000001140 -0.000001849 16 6 0.000000313 -0.000001230 -0.000000440 17 6 -0.000000191 0.000001867 0.000000474 18 6 0.000000343 -0.000001073 -0.000001677 19 6 0.000000201 -0.000001072 -0.000000501 20 6 -0.000000288 0.000002128 0.000000255 21 6 0.000000023 -0.000002655 0.000004324 22 6 0.000000587 -0.000002855 -0.000002101 23 6 -0.000000040 0.000000628 -0.000000125 24 6 0.000000155 -0.000000101 -0.000001325 25 6 -0.000000407 -0.000000061 0.000005509 26 6 0.000000375 -0.000000956 -0.000001506 27 6 -0.000000076 0.000001770 -0.000000816 28 6 0.000000155 0.000000029 -0.000001435 29 6 -0.000000064 0.000002682 -0.000000276 30 6 -0.000000012 0.000001829 -0.000000685 31 6 -0.000000795 0.000002597 -0.000000051 32 1 0.000000477 -0.000001646 -0.000002356 33 1 0.000000005 -0.000001695 0.000001578 34 1 0.000000262 -0.000002929 0.000001006 35 1 0.000000019 0.000002276 -0.000002756 36 1 0.000000170 0.000001548 -0.000003264 37 1 0.000000415 0.000000732 -0.000004573 38 1 -0.000000410 0.000001620 0.000001953 39 1 -0.000000469 0.000003002 0.000000706 40 1 0.000000359 -0.000002218 -0.000000880 41 1 -0.000000494 0.000003428 0.000000586 42 1 -0.000000014 -0.000003652 0.000003917 43 1 0.000000765 -0.000003876 -0.000002330 44 1 -0.000000914 0.000001149 0.000006771 45 1 0.000000479 -0.000002404 -0.000001919 46 1 -0.000000261 0.000002416 -0.000000605 47 1 0.000000195 -0.000000749 -0.000001329 48 1 -0.000000538 0.000004077 0.000000056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006771 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000051 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 117 DE= 3.77D-11 DEPred=-2.50D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 2.96D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 0 Eigenvalues --- 0.00056 0.00238 0.00289 0.00361 0.00527 Eigenvalues --- 0.00692 0.00951 0.01427 0.01457 0.01471 Eigenvalues --- 0.01731 0.01768 0.01979 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02145 0.02162 0.02167 0.02173 0.02193 Eigenvalues --- 0.02201 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02713 0.02888 0.03753 0.04619 Eigenvalues --- 0.04821 0.04904 0.05312 0.05496 0.05517 Eigenvalues --- 0.05623 0.05836 0.05861 0.06387 0.07093 Eigenvalues --- 0.07763 0.08000 0.08167 0.09415 0.12591 Eigenvalues --- 0.14185 0.14637 0.15607 0.15992 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16020 0.16045 Eigenvalues --- 0.16057 0.16113 0.16152 0.16408 0.17385 Eigenvalues --- 0.17722 0.18700 0.19380 0.20098 0.21943 Eigenvalues --- 0.22459 0.22708 0.23000 0.23977 0.24002 Eigenvalues --- 0.24279 0.24404 0.24914 0.24991 0.25028 Eigenvalues --- 0.25124 0.25553 0.25754 0.26158 0.26562 Eigenvalues --- 0.27341 0.28520 0.28774 0.28986 0.30049 Eigenvalues --- 0.31112 0.31777 0.32894 0.34296 0.34434 Eigenvalues --- 0.34560 0.34608 0.34748 0.34828 0.35159 Eigenvalues --- 0.35324 0.35436 0.35460 0.35539 0.35616 Eigenvalues --- 0.35667 0.35691 0.35752 0.35989 0.36176 Eigenvalues --- 0.36198 0.40564 0.41119 0.41335 0.41914 Eigenvalues --- 0.42430 0.42601 0.43614 0.44204 0.45345 Eigenvalues --- 0.45589 0.46201 0.46406 0.46823 0.47135 Eigenvalues --- 0.47192 0.47785 0.48896 0.49308 0.50861 Eigenvalues --- 0.51302 0.53238 0.53693 0.55034 0.59402 Eigenvalues --- 0.62015 0.63811 1.25481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.13526411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.53101 0.46899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000755 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.400164D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778950 2.571634 2 9 0 -3.577954 -1.141543 1.742131 3 9 0 -7.049219 -1.128232 -1.422043 4 8 0 -0.882561 0.275596 -1.278989 5 7 0 -2.123233 2.064601 0.713504 6 7 0 1.551770 -1.020307 0.239905 7 7 0 -1.800108 2.771373 -0.406063 8 7 0 -3.448411 3.818607 0.736234 9 7 0 8.669040 0.995215 -1.657414 10 6 0 -1.573942 -0.217073 -0.145675 11 6 0 -0.893067 -1.575049 0.259510 12 6 0 -1.444161 0.809582 1.015627 13 6 0 -3.058588 -0.466743 -0.481634 14 6 0 -0.817741 -2.545978 -0.933347 15 6 0 0.480081 -1.401021 0.869803 16 6 0 -3.987632 -0.912022 0.464213 17 6 0 -3.547641 -0.258103 -1.777351 18 6 0 2.666313 -0.991900 1.061876 19 6 0 -5.326998 -1.141936 0.182974 20 6 0 -4.884457 -0.474661 -2.111955 21 6 0 -3.106117 2.705549 1.374915 22 6 0 2.426611 -1.372692 2.361095 23 6 0 -5.751804 -0.913178 -1.120134 24 6 0 3.961481 -0.571614 0.496729 25 6 0 -2.626084 3.808183 -0.345791 26 6 0 5.140294 -0.573723 1.265530 27 6 0 4.034177 -0.154732 -0.844855 28 6 0 6.350456 -0.172434 0.718023 29 6 0 5.239582 0.248529 -1.403887 30 6 0 6.409269 0.242991 -0.624710 31 6 0 7.655327 0.657646 -1.194241 32 1 0 -1.532356 -2.017111 1.027981 33 1 0 -0.385857 1.023955 1.176985 34 1 0 -1.875809 0.421023 1.936870 35 1 0 -0.169071 -2.144307 -1.712796 36 1 0 -1.810875 -2.717458 -1.355357 37 1 0 -0.414373 -3.507614 -0.605149 38 1 0 -1.073541 1.232837 -1.346110 39 1 0 -2.850971 0.076242 -2.536222 40 1 0 -6.007231 -1.485321 0.952558 41 1 0 -5.250230 -0.309630 -3.118753 42 1 0 -3.528033 2.336148 2.298745 43 1 0 3.116162 -1.435522 3.189723 44 1 0 -2.627411 4.577374 -1.105619 45 1 0 5.118942 -0.893834 2.301319 46 1 0 3.130203 -0.150713 -1.441467 47 1 0 7.251161 -0.179597 1.321763 48 1 0 5.281577 0.568359 -2.439305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799382 4.697005 0.000000 4 O 4.664943 4.289592 6.326047 0.000000 5 N 5.154152 3.667922 6.246606 2.951244 0.000000 6 N 2.575284 5.346537 8.760749 3.148391 4.821473 7 N 6.012487 4.804830 6.617576 2.798714 1.362852 8 N 7.242310 5.062776 6.488081 4.816393 2.198443 9 N 9.384058 12.888425 15.862790 9.586143 11.101262 10 C 3.910517 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741712 2.981237 6.412023 2.421941 1.458592 13 C 5.065701 2.381223 4.152959 2.433504 2.951431 14 C 3.921367 4.092602 6.409379 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047154 4.337305 16 C 5.270368 1.361466 3.602502 3.753753 3.521138 17 C 6.310493 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282995 10.028959 4.436294 5.692391 19 C 6.574147 2.343101 2.354212 4.888738 4.563711 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043637 3.893276 6.170000 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188226 5.935539 23 C 7.539404 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662827 11.190488 5.228353 6.634785 25 C 7.157120 5.455755 6.714957 4.048445 2.101200 26 C 4.722808 8.749709 12.494589 6.593231 7.747536 27 C 5.000042 8.100052 11.141029 4.954590 6.728122 28 C 6.100674 10.028026 13.603115 7.517002 8.764004 29 C 6.319860 9.464601 12.365696 6.123476 7.873532 30 C 6.794617 10.356810 13.551638 7.321197 8.826816 31 C 8.221953 11.749296 14.814348 8.546851 10.061772 32 H 2.777720 2.336900 6.101516 3.316753 4.136231 33 H 3.335406 3.898494 7.469087 2.615066 2.077556 34 H 3.494957 2.318800 6.359769 3.368894 2.063781 35 H 4.400184 4.956061 6.960846 2.559919 5.236467 36 H 4.789079 3.898783 5.474517 3.134640 5.219755 37 H 3.803982 4.595243 7.095770 3.871167 5.975670 38 H 5.272423 4.631090 6.425662 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344145 3.878646 40 H 6.968911 2.577400 2.617629 5.860279 5.267308 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952768 3.522307 6.184250 4.903527 2.135459 43 H 2.455541 6.855154 11.166816 6.235952 6.770065 44 H 8.088942 6.459042 7.225404 4.645413 3.142838 45 H 4.451577 8.718375 12.727235 7.085493 7.982644 46 H 4.934781 7.491089 10.226267 4.038614 6.095089 47 H 6.796705 10.879880 14.592096 8.551523 9.658451 48 H 7.142981 9.944821 12.488466 6.279223 8.185974 6 7 8 9 10 6 N 0.000000 7 N 5.101882 0.000000 8 N 6.975905 2.262398 0.000000 9 N 7.636601 10.692225 12.670190 0.000000 10 C 3.250221 3.008282 4.536310 10.424667 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572217 12 C 3.595252 2.448780 3.626198 10.462143 1.555470 13 C 4.699197 3.474893 4.472068 11.876744 1.542523 14 C 3.052667 5.432982 7.086315 10.152011 2.572171 15 C 1.300090 4.923004 6.534173 8.898754 2.579136 16 C 5.544999 4.371503 4.769026 12.974213 2.584727 17 C 5.536630 3.756598 4.790357 12.281388 2.561159 18 C 1.385154 6.022125 7.786968 6.883014 4.476417 19 C 6.880079 5.300935 5.333121 14.277378 3.879280 20 C 6.874154 4.791661 5.348510 13.640544 3.859031 21 C 6.071751 2.209496 1.328148 12.279031 3.633383 22 C 2.321416 6.534187 8.006600 7.792517 4.860430 23 C 7.429897 5.449928 5.580457 14.556489 4.346108 24 C 2.464546 6.722091 8.616142 5.408919 5.583842 25 C 6.411850 1.326968 1.359084 11.713794 4.165301 26 C 3.758836 7.883721 9.661189 4.843265 6.870201 27 C 2.843988 6.541675 8.618376 4.844026 5.651880 28 C 4.896415 8.738494 10.580480 3.518797 7.971453 29 C 4.232251 7.544377 9.633628 3.518948 6.944350 30 C 5.093013 8.592695 10.574075 2.595936 8.010793 31 C 6.490432 9.720819 11.705187 1.164516 9.329739 32 H 3.335644 5.005772 6.149146 10.970594 2.149264 33 H 2.968421 2.749476 4.169363 9.488193 2.168208 34 H 4.087227 3.319520 3.931689 11.155376 2.198928 35 H 2.835085 5.341511 7.232438 9.379332 2.853728 36 H 4.090546 5.570327 7.055241 11.122221 2.787722 37 H 3.281239 6.433162 8.042276 10.192699 3.519002 38 H 3.805832 1.943884 4.081957 9.750449 1.947738 39 H 5.319157 3.592440 5.007115 11.589973 2.726087 40 H 7.606747 6.137196 5.892878 15.111516 4.740107 41 H 7.619242 5.362333 5.928728 14.056465 4.728937 42 H 6.427208 3.239001 2.155334 12.892551 4.038885 43 H 3.364692 7.402523 8.758944 7.761293 5.882735 44 H 7.114072 2.106051 2.154574 11.863649 5.001801 45 H 4.121910 8.284740 9.902330 5.642984 7.158246 46 H 2.464681 5.823969 7.985991 5.660257 4.879801 47 H 5.861764 9.675696 11.437191 3.502293 8.946353 48 H 4.859371 7.690098 9.841791 3.502637 7.271574 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090090 0.000000 15 C 1.512706 2.934406 3.901466 2.499323 0.000000 16 C 3.171409 3.120453 1.398578 3.830299 4.512658 17 C 3.595818 3.655859 1.400567 3.660473 4.953406 18 C 3.695003 4.488148 5.952538 4.305196 2.232462 19 C 4.455691 4.424722 2.458307 4.852927 5.853292 20 C 4.771362 4.823556 2.447817 4.713560 6.207036 21 C 4.946234 2.546739 3.675931 6.176024 5.475388 22 C 3.934193 4.642788 6.244138 4.770301 2.452292 23 C 5.093997 5.107363 2.803640 5.200567 6.560047 24 C 4.962841 5.603384 7.088692 5.365090 3.598228 25 C 5.687611 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732832 8.383656 6.650040 4.749590 27 C 5.245442 5.865448 7.108910 5.409898 4.138223 28 C 7.392307 7.861869 9.489780 7.729411 5.999481 29 C 6.610727 7.130304 8.379844 6.687439 5.526621 30 C 7.577020 8.042891 9.495500 7.752631 6.331795 31 C 8.953958 9.365216 10.796297 9.062238 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593206 34 H 2.786328 1.089031 2.834829 4.261543 3.163652 35 H 2.176745 4.218484 3.560799 1.090713 2.764722 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809888 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987907 40 H 5.161689 5.108049 3.433496 5.622493 6.488387 41 H 5.656749 5.729912 3.432546 5.424408 7.066553 42 H 5.137993 2.884322 3.975812 6.451918 5.663327 43 H 4.967850 5.528447 7.248788 5.805894 3.511715 44 H 6.536347 4.482859 5.100823 7.351648 7.021397 45 H 6.385710 6.901373 8.648655 6.959659 4.881139 46 H 4.594427 5.280557 6.270749 4.645615 3.732075 47 H 8.330914 8.756758 10.470226 8.705887 6.895193 48 H 7.071353 7.565071 8.629153 7.012039 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042886 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349133 6.862221 4.599585 5.043262 22 C 6.704692 7.352600 1.374930 8.057041 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852174 1.474276 9.311259 9.223083 25 C 4.978982 4.408323 7.282293 5.663763 5.153867 26 C 9.169274 9.210806 2.517325 10.538453 10.578887 27 C 8.163122 7.639646 2.491490 9.469034 9.013875 28 C 10.367617 10.208161 3.789811 11.729840 11.589798 29 C 9.485681 8.809735 3.773640 10.775163 10.174504 30 C 10.517384 10.035922 4.287102 11.845267 11.413816 31 C 11.864772 11.255447 5.718506 13.178618 12.624203 32 H 2.750897 3.876257 4.322156 3.984881 4.845094 33 H 4.150763 4.513165 3.659598 5.485802 5.770649 34 H 2.899228 4.129367 4.836615 4.174889 5.123202 35 H 4.565008 3.869970 4.131132 5.585956 5.018159 36 H 3.362842 3.040207 5.372689 4.148717 3.879367 37 H 4.544096 4.663769 4.312588 5.509215 5.608112 38 H 4.045938 2.920623 4.973365 5.105834 4.245603 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758636 4.831675 7.139725 4.450824 5.403222 43 H 7.626686 8.394308 2.219661 8.967368 9.645774 44 H 5.869246 4.967886 7.983631 6.454360 5.624058 45 H 9.290048 9.599446 2.749768 10.661454 10.941696 46 H 7.407751 6.687148 2.681326 8.668655 8.049178 47 H 11.295234 11.234981 4.663497 12.666216 12.615496 48 H 9.825486 8.892486 4.640288 11.060892 10.224642 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130312 8.900369 0.000000 24 C 7.839767 2.544290 9.852858 0.000000 25 C 2.099300 7.726476 5.714978 7.955405 0.000000 26 C 8.875183 3.033593 11.155465 1.407359 9.061682 27 C 8.005772 3.787587 9.819187 1.406742 7.766134 28 C 9.906618 4.420053 12.263451 2.432184 9.877008 29 C 9.132873 4.971544 11.056249 2.432801 8.698241 30 C 10.030218 5.233262 12.225951 2.812984 9.717304 31 C 11.251806 6.640945 13.499042 4.244403 10.786712 32 H 4.990051 4.226806 4.861769 5.705606 6.084205 33 H 3.204178 3.880207 6.150010 4.680591 3.884507 34 H 2.654903 4.680620 5.113580 6.093709 4.152867 35 H 6.456106 4.891783 5.747507 4.941338 6.583142 36 H 6.208143 5.794541 4.340700 6.430782 6.653404 37 H 7.054752 4.629005 5.956885 5.383524 7.647210 38 H 3.701922 5.725663 5.151949 5.657167 3.169138 39 H 4.719676 7.344113 3.376254 7.485186 4.333122 40 H 5.114512 8.551394 2.165327 10.020870 6.413973 41 H 5.820788 9.491719 2.147167 9.899291 5.615322 42 H 1.080709 7.015494 5.214595 8.233781 3.158159 43 H 7.691473 1.079839 9.873627 2.951798 8.542230 44 H 3.144191 8.541928 6.317294 8.514288 1.081201 45 H 9.025818 2.735238 11.396483 2.167969 9.439364 46 H 7.414980 4.055583 8.920462 2.150531 7.071648 47 H 10.751749 5.077398 13.250589 3.414141 10.781609 48 H 9.458820 5.912897 11.210293 3.415039 8.798316 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831110 6.161353 8.101706 7.543624 8.420740 33 H 5.753151 5.001384 6.857106 6.237607 7.073171 34 H 7.117999 6.557243 8.337219 7.862519 8.673864 35 H 6.287011 4.730647 7.231971 5.922382 7.082209 36 H 7.731972 6.402563 8.796782 7.649077 8.767490 37 H 6.554500 5.575739 7.657488 6.834749 7.786496 38 H 6.978256 5.316521 7.832699 6.389657 7.582392 39 H 8.873335 7.093612 9.763105 8.171224 9.456941 40 H 11.189113 10.287421 12.429445 11.621095 12.635043 41 H 11.280721 9.560064 12.219476 10.643705 11.936062 42 H 9.201889 8.560007 10.313884 9.743649 10.567775 43 H 2.922726 4.331396 4.262083 5.333497 5.311483 44 H 9.617348 8.175426 10.319325 8.984289 10.033930 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414673 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391515 3.253420 0.000000 34 H 10.035058 2.624603 1.777895 0.000000 35 H 8.327127 3.063754 4.293683 4.776394 0.000000 36 H 10.051182 2.499672 4.737257 4.548961 1.775327 37 H 9.100356 2.477620 4.869489 4.902229 1.773601 38 H 8.749117 4.050800 2.623462 3.475721 3.515341 39 H 10.607603 4.338712 4.556628 4.591119 3.577912 40 H 13.995232 4.506993 6.160088 4.655283 6.451549 41 H 13.084065 5.825245 6.625250 6.122082 5.582197 42 H 11.835786 4.954637 3.585173 2.555092 6.888364 43 H 6.648647 5.159466 4.729088 5.471396 5.943889 44 H 11.004855 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936737 7.126585 6.755730 46 H 4.603402 5.596523 4.538591 6.066317 3.864355 47 H 2.682275 8.978472 7.732628 9.167371 8.253998 48 H 2.681948 8.070714 6.738318 8.390518 6.131552 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206400 4.744478 2.431735 0.000000 40 H 4.945102 6.147859 6.083876 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468386 7.230285 4.530650 5.379823 4.749975 43 H 6.824720 5.582051 6.726628 8.407054 9.393811 44 H 7.344636 8.397323 3.695711 4.728297 7.239858 45 H 8.044828 6.774731 7.494886 9.373493 11.223223 46 H 5.568648 4.953001 4.426598 6.084771 9.539665 47 H 9.784080 8.576078 8.855122 10.816773 13.327647 48 H 7.891414 7.240271 6.482603 8.148000 11.964929 41 42 43 44 45 41 H 0.000000 42 H 6.270198 0.000000 43 H 10.538549 7.691856 0.000000 44 H 5.900398 4.174195 9.359141 0.000000 45 H 11.714871 9.230545 2.256948 10.077070 0.000000 46 H 8.548111 8.031548 4.806126 7.457729 4.302994 47 H 13.267248 11.111907 4.707955 11.229744 2.452758 48 H 10.590160 10.157924 6.355353 8.966773 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365007931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3.33D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 3.06D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 552. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3398 452. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000691 -0.000003411 -0.000002405 2 9 0.000000465 -0.000002927 -0.000000771 3 9 -0.000000034 0.000000864 -0.000000205 4 8 -0.000000264 0.000001555 0.000000612 5 7 -0.000000211 -0.000001424 0.000003385 6 7 0.000000222 -0.000000113 -0.000001511 7 7 -0.000000418 0.000000325 0.000004011 8 7 -0.000000341 -0.000001644 0.000005848 9 7 -0.000000511 0.000003509 0.000000057 10 6 0.000000060 -0.000000066 0.000000098 11 6 0.000000248 -0.000000484 -0.000001866 12 6 0.000000068 -0.000001675 0.000001466 13 6 0.000000017 0.000000205 -0.000000008 14 6 0.000000222 0.000001110 -0.000003215 15 6 0.000000374 -0.000001118 -0.000001850 16 6 0.000000120 -0.000001269 -0.000000406 17 6 -0.000000332 0.000001864 0.000000292 18 6 0.000000288 -0.000001059 -0.000001662 19 6 0.000000168 -0.000001060 -0.000000557 20 6 -0.000000314 0.000002102 0.000000338 21 6 -0.000000302 -0.000002147 0.000004298 22 6 0.000000596 -0.000002861 -0.000002156 23 6 -0.000000061 0.000000651 -0.000000178 24 6 0.000000158 -0.000000104 -0.000001302 25 6 -0.000000783 0.000000127 0.000005876 26 6 0.000000251 -0.000000974 -0.000001508 27 6 -0.000000179 0.000001716 -0.000000749 28 6 0.000000100 -0.000000092 -0.000001013 29 6 -0.000000412 0.000002664 -0.000000473 30 6 -0.000000199 0.000001781 -0.000000600 31 6 -0.000000023 0.000002843 -0.000000392 32 1 0.000000455 -0.000001649 -0.000002347 33 1 0.000000052 -0.000001664 0.000001585 34 1 0.000000238 -0.000002935 0.000001021 35 1 0.000000022 0.000002287 -0.000002746 36 1 0.000000164 0.000001550 -0.000003256 37 1 0.000000409 0.000000745 -0.000004560 38 1 -0.000000429 0.000001662 0.000002007 39 1 -0.000000431 0.000002994 0.000000713 40 1 0.000000376 -0.000002208 -0.000000885 41 1 -0.000000485 0.000003426 0.000000596 42 1 0.000000037 -0.000003677 0.000003884 43 1 0.000000728 -0.000003883 -0.000002357 44 1 -0.000000869 0.000001049 0.000006794 45 1 0.000000520 -0.000002369 -0.000001960 46 1 -0.000000219 0.000002406 -0.000000594 47 1 0.000000264 -0.000000720 -0.000001331 48 1 -0.000000494 0.000004098 -0.000000016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006794 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000032 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 118 DE= -2.82D-11 DEPred=-2.40D-12 R= 1.17D+01 Trust test= 1.17D+01 RLast= 2.04D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 0 Eigenvalues --- 0.00042 0.00241 0.00293 0.00371 0.00529 Eigenvalues --- 0.00694 0.00951 0.01424 0.01457 0.01470 Eigenvalues --- 0.01739 0.01769 0.01981 0.02009 0.02042 Eigenvalues --- 0.02081 0.02090 0.02105 0.02126 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02174 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02721 0.02892 0.03754 0.04683 Eigenvalues --- 0.04830 0.04947 0.05323 0.05501 0.05530 Eigenvalues --- 0.05624 0.05837 0.05870 0.06388 0.07106 Eigenvalues --- 0.07762 0.07998 0.08173 0.09418 0.12607 Eigenvalues --- 0.14246 0.14734 0.15707 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16018 0.16053 Eigenvalues --- 0.16054 0.16114 0.16152 0.16454 0.17371 Eigenvalues --- 0.17705 0.18713 0.19510 0.20096 0.21960 Eigenvalues --- 0.22459 0.22714 0.23056 0.23983 0.24028 Eigenvalues --- 0.24295 0.24412 0.24918 0.24990 0.25037 Eigenvalues --- 0.25136 0.25558 0.25757 0.26166 0.26563 Eigenvalues --- 0.27352 0.28531 0.28780 0.28962 0.30209 Eigenvalues --- 0.31346 0.31790 0.32924 0.34300 0.34435 Eigenvalues --- 0.34560 0.34609 0.34757 0.34837 0.35159 Eigenvalues --- 0.35337 0.35437 0.35473 0.35539 0.35624 Eigenvalues --- 0.35671 0.35697 0.35758 0.35993 0.36183 Eigenvalues --- 0.36209 0.40799 0.41166 0.41429 0.41848 Eigenvalues --- 0.42405 0.42563 0.43601 0.44424 0.45440 Eigenvalues --- 0.45618 0.46231 0.46412 0.46837 0.47138 Eigenvalues --- 0.47212 0.47744 0.48894 0.49437 0.51138 Eigenvalues --- 0.51385 0.53306 0.53709 0.55042 0.59454 Eigenvalues --- 0.62061 0.63848 1.25692 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-7.56071278D-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: 0.97962 0.02038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 -0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 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-0.00110 0.00000 -0.00000 0.00000 0.00000 -0.00110 D82 -3.14132 0.00000 -0.00000 -0.00000 -0.00000 -3.14132 D83 3.13295 0.00000 0.00000 0.00000 0.00000 3.13295 D84 -0.00728 -0.00000 0.00000 0.00000 0.00000 -0.00728 D85 -0.00041 -0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 0.00000 -0.00000 -0.00000 -0.00000 -3.14063 D87 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D88 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09577 -0.00000 -0.00000 -0.00000 -0.00000 -3.09577 D90 0.04633 -0.00000 -0.00000 -0.00000 -0.00000 0.04632 D91 0.04694 -0.00000 -0.00000 -0.00000 -0.00000 0.04694 D92 -3.09415 0.00000 -0.00000 0.00000 0.00000 -3.09415 D93 -3.14133 0.00000 -0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 -0.00000 -0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 -0.00000 -0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D102 0.00553 0.00000 -0.00000 0.00000 0.00000 0.00553 D103 0.00168 0.00000 -0.00000 0.00000 0.00000 0.00168 D104 -3.13656 -0.00000 -0.00000 -0.00000 -0.00000 -3.13656 D105 3.13987 -0.00000 -0.00000 -0.00000 -0.00000 3.13987 D106 -0.00021 -0.00000 -0.00000 -0.00000 -0.00000 -0.00021 D107 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 0.00000 0.00000 0.00000 0.00000 3.13729 D112 -0.00266 0.00000 0.00000 0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 -0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 -0.00000 0.00000 0.00000 -3.14075 D115 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 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 0.000010 0.000004 NO Predicted change in Energy=-1.158511D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778966 2.571629 2 9 0 -3.577952 -1.141536 1.742135 3 9 0 -7.049224 -1.128224 -1.422031 4 8 0 -0.882562 0.275587 -1.278997 5 7 0 -2.123225 2.064600 0.713497 6 7 0 1.551768 -1.020310 0.239904 7 7 0 -1.800101 2.771369 -0.406072 8 7 0 -3.448396 3.818611 0.736229 9 7 0 8.669033 0.995237 -1.657404 10 6 0 -1.573941 -0.217077 -0.145679 11 6 0 -0.893069 -1.575054 0.259507 12 6 0 -1.444154 0.809580 1.015620 13 6 0 -3.058589 -0.466744 -0.481633 14 6 0 -0.817745 -2.545984 -0.933349 15 6 0 0.480079 -1.401029 0.869801 16 6 0 -3.987632 -0.912017 0.464217 17 6 0 -3.547644 -0.258107 -1.777350 18 6 0 2.666311 -0.991906 1.061875 19 6 0 -5.326999 -1.141928 0.182982 20 6 0 -4.884462 -0.474662 -2.111951 21 6 0 -3.106103 2.705553 1.374910 22 6 0 2.426609 -1.372705 2.361093 23 6 0 -5.751807 -0.913172 -1.120125 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626073 3.808182 -0.345799 26 6 0 5.140291 -0.573724 1.265531 27 6 0 4.034173 -0.154725 -0.844851 28 6 0 6.350453 -0.172430 0.718027 29 6 0 5.239577 0.248542 -1.403881 30 6 0 6.409265 0.243002 -0.624704 31 6 0 7.655321 0.657664 -1.194233 32 1 0 -1.532359 -2.017115 1.027978 33 1 0 -0.385849 1.023950 1.176975 34 1 0 -1.875801 0.421024 1.936866 35 1 0 -0.169072 -2.144315 -1.712798 36 1 0 -1.810878 -2.717462 -1.355360 37 1 0 -0.414379 -3.507621 -0.605150 38 1 0 -1.073540 1.232828 -1.346118 39 1 0 -2.850975 0.076233 -2.536224 40 1 0 -6.007231 -1.485308 0.952568 41 1 0 -5.250237 -0.309633 -3.118748 42 1 0 -3.528016 2.336154 2.298743 43 1 0 3.116160 -1.435539 3.189720 44 1 0 -2.627401 4.577371 -1.105629 45 1 0 5.118940 -0.893841 2.301319 46 1 0 3.130199 -0.150706 -1.441463 47 1 0 7.251158 -0.179593 1.321767 48 1 0 5.281571 0.568377 -2.439297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799379 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154158 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148392 4.821466 7 N 6.012495 4.804828 6.617574 2.798714 1.362852 8 N 7.242315 5.062774 6.488083 4.816395 2.198443 9 N 9.384058 12.888418 15.862790 9.586139 11.101241 10 C 3.910520 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741717 2.981236 6.412023 2.421942 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092607 6.409383 2.843403 5.066939 15 C 1.766359 4.158836 7.875108 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282990 10.028958 4.436296 5.692385 19 C 6.574145 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043642 3.893274 6.170002 4.229905 1.346974 22 C 1.723820 6.040803 10.206038 5.188230 5.935540 23 C 7.539402 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190488 5.228353 6.634773 25 C 7.157127 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749704 12.494588 6.593232 7.747526 27 C 5.000042 8.100046 11.141029 4.954587 6.728105 28 C 6.100675 10.028020 13.603114 7.517002 8.763991 29 C 6.319860 9.464594 12.365696 6.123472 7.873513 30 C 6.794617 10.356803 13.551639 7.321195 8.826799 31 C 8.221954 11.749289 14.814349 8.546848 10.061752 32 H 2.777719 2.336901 6.101514 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615066 2.077556 34 H 3.494960 2.318799 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960853 2.559917 5.236467 36 H 4.789077 3.898790 5.474522 3.134636 5.219755 37 H 3.803976 4.595247 7.095773 3.871166 5.975670 38 H 5.272429 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344144 3.878648 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775327 5.486464 42 H 5.952771 3.522305 6.184252 4.903528 2.135459 43 H 2.455541 6.855150 11.166814 6.235957 6.770067 44 H 8.088950 6.459040 7.225403 4.645414 3.142838 45 H 4.451578 8.718370 12.727234 7.085496 7.982638 46 H 4.934781 7.491083 10.226268 4.038609 6.095071 47 H 6.796706 10.879874 14.592095 8.551523 9.658439 48 H 7.142981 9.944814 12.488467 6.279216 8.185951 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692205 12.670163 0.000000 10 C 3.250218 3.008282 4.536311 10.424661 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595244 2.448781 3.626198 10.462126 1.555470 13 C 4.699196 3.474892 4.472069 11.876740 1.542523 14 C 3.052670 5.432982 7.086317 10.152018 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544997 4.371502 4.769026 12.974208 2.584728 17 C 5.536630 3.756599 4.790361 12.281387 2.561159 18 C 1.385154 6.022122 7.786961 6.883015 4.476415 19 C 6.880078 5.300933 5.333121 14.277375 3.879280 20 C 6.874155 4.791661 5.348514 13.640545 3.859031 21 C 6.071743 2.209496 1.328148 12.279005 3.633384 22 C 2.321416 6.534190 8.006600 7.792518 4.860431 23 C 7.429897 5.449926 5.580459 14.556488 4.346108 24 C 2.464546 6.722082 8.616128 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713770 4.165302 26 C 3.758836 7.883714 9.661175 4.843265 6.870198 27 C 2.843988 6.541660 8.618356 4.844026 5.651874 28 C 4.896414 8.738483 10.580462 3.518798 7.971449 29 C 4.232251 7.544358 9.633604 3.518949 6.944343 30 C 5.093013 8.592679 10.574053 2.595936 8.010787 31 C 6.490432 9.720800 11.705161 1.164516 9.329733 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968411 2.749477 4.169362 9.488173 2.168208 34 H 4.087218 3.319520 3.931690 11.155359 2.198928 35 H 2.835088 5.341511 7.232439 9.379338 2.853728 36 H 4.090548 5.570326 7.055243 11.122226 2.787721 37 H 3.281244 6.433162 8.042277 10.192711 3.519002 38 H 3.805830 1.943884 4.081958 9.750440 1.947738 39 H 5.319158 3.592442 5.007120 11.589973 2.726087 40 H 7.606746 6.137194 5.892876 15.111513 4.740107 41 H 7.619244 5.362333 5.928733 14.056468 4.728937 42 H 6.427199 3.239001 2.155334 12.892524 4.038886 43 H 3.364692 7.402528 8.758944 7.761294 5.882737 44 H 7.114067 2.106050 2.154574 11.863624 5.001801 45 H 4.121910 8.284737 9.902321 5.642984 7.158245 46 H 2.464680 5.823951 7.985970 5.660257 4.879794 47 H 5.861764 9.675686 11.437174 3.502294 8.946350 48 H 4.859370 7.690076 9.841764 3.502637 7.271566 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830304 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305198 2.232462 19 C 4.455692 4.424721 2.458307 4.852932 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675933 6.176025 5.475386 22 C 3.934193 4.642787 6.244138 4.770300 2.452292 23 C 5.093998 5.107363 2.803640 5.200571 6.560047 24 C 4.962841 5.603374 7.088691 5.365094 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198079 6.732822 8.383654 6.650043 4.749590 27 C 5.245442 5.865433 7.108907 5.409903 4.138223 28 C 7.392307 7.861857 9.489777 7.729415 5.999481 29 C 6.610727 7.130288 8.379841 6.687445 5.526620 30 C 7.577020 8.042876 9.495497 7.752636 6.331795 31 C 8.953958 9.365200 10.796294 9.062244 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560803 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809886 3.776405 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622499 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066554 42 H 5.137994 2.884323 3.975814 6.451920 5.663325 43 H 4.967850 5.528447 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385711 6.901367 8.648655 6.959661 4.881139 46 H 4.594426 5.280540 6.270745 4.645621 3.732074 47 H 8.330915 8.756748 10.470224 8.705891 6.895193 48 H 7.071353 7.565052 8.629148 7.012045 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349136 6.862213 4.599585 5.043265 22 C 6.704690 7.352601 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311257 9.223084 25 C 4.978981 4.408326 7.282288 5.663762 5.153868 26 C 9.169270 9.210806 2.517325 10.538450 10.578888 27 C 8.163119 7.639646 2.491490 9.469032 9.013876 28 C 10.367613 10.208162 3.789811 11.729837 11.589798 29 C 9.485677 8.809734 3.773640 10.775160 10.174505 30 C 10.517380 10.035922 4.287102 11.845264 11.413817 31 C 11.864768 11.255447 5.718507 13.178615 12.624204 32 H 2.750896 3.876255 4.322157 3.984880 4.845091 33 H 4.150763 4.513165 3.659591 5.485802 5.770649 34 H 2.899228 4.129368 4.836606 4.174889 5.123203 35 H 4.565014 3.869973 4.131133 5.585962 5.018164 36 H 3.362848 3.040207 5.372690 4.148724 3.879368 37 H 4.544099 4.663769 4.312592 5.509219 5.608113 38 H 4.045937 2.920624 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758637 4.831678 7.139715 4.450825 5.403226 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869245 4.967888 7.983628 6.454358 5.624060 45 H 9.290045 9.599447 2.749769 10.661452 10.941697 46 H 7.407747 6.687147 2.681326 8.668653 8.049179 47 H 11.295230 11.234982 4.663498 12.666213 12.615496 48 H 9.825482 8.892485 4.640288 11.060889 10.224643 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130314 8.900368 0.000000 24 C 7.839753 2.544290 9.852857 0.000000 25 C 2.099300 7.726478 5.714978 7.955395 0.000000 26 C 8.875170 3.033594 11.155464 1.407359 9.061672 27 C 8.005753 3.787587 9.819187 1.406742 7.766117 28 C 9.906600 4.420053 12.263450 2.432184 9.876994 29 C 9.132851 4.971545 11.056248 2.432801 8.698220 30 C 10.030196 5.233262 12.225950 2.812984 9.717285 31 C 11.251782 6.640946 13.499041 4.244404 10.786690 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880208 6.150010 4.680578 3.884507 34 H 2.654903 4.680616 5.113580 6.093697 4.152868 35 H 6.456106 4.891782 5.747513 4.941341 6.583142 36 H 6.208146 5.794540 4.340705 6.430785 6.653404 37 H 7.054753 4.629004 5.956887 5.383530 7.647210 38 H 3.701922 5.725667 5.151949 5.657164 3.169139 39 H 4.719680 7.344115 3.376254 7.485187 4.333126 40 H 5.114512 8.551391 2.165327 10.020867 6.413971 41 H 5.820792 9.491719 2.147166 9.899293 5.615325 42 H 1.080709 7.015490 5.214598 8.233765 3.158159 43 H 7.691472 1.079838 9.873626 2.951799 8.542233 44 H 3.144191 8.541931 6.317293 8.514278 1.081201 45 H 9.025808 2.735239 11.396482 2.167969 9.439359 46 H 7.414960 4.055582 8.920462 2.150531 7.071629 47 H 10.751732 5.077399 13.250588 3.414141 10.781596 48 H 9.458794 5.912897 11.210292 3.415039 8.798290 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753140 5.001365 6.857092 6.237587 7.073153 34 H 7.117988 6.557227 8.337206 7.862502 8.673848 35 H 6.287013 4.730652 7.231974 5.922388 7.082214 36 H 7.731975 6.402567 8.796786 7.649082 8.767494 37 H 6.554506 5.575749 7.657496 6.834760 7.786506 38 H 6.978254 5.316513 7.832695 6.389648 7.582385 39 H 8.873337 7.093613 9.763106 8.171225 9.456942 40 H 11.189110 10.287418 12.429441 11.621092 12.635039 41 H 11.280723 9.560066 12.219478 10.643708 11.936064 42 H 9.201873 8.559987 10.313865 9.743626 10.567752 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617339 8.175409 10.319311 8.984267 10.033911 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391496 3.253423 0.000000 34 H 10.035042 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293680 4.776393 0.000000 36 H 10.051187 2.499672 4.737256 4.548962 1.775327 37 H 9.100367 2.477619 4.869488 4.902228 1.773601 38 H 8.749108 4.050800 2.623461 3.475720 3.515340 39 H 10.607604 4.338709 4.556628 4.591119 3.577914 40 H 13.995229 4.506993 6.160087 4.655283 6.451555 41 H 13.084068 5.825242 6.625251 6.122083 5.582202 42 H 11.835761 4.954639 3.585172 2.555093 6.888365 43 H 6.648648 5.159466 4.729090 5.471393 5.943887 44 H 11.004832 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864614 5.936731 7.126577 6.755731 46 H 4.603403 5.596523 4.538571 6.066301 3.864361 47 H 2.682276 8.978472 7.732616 9.167358 8.254001 48 H 2.681948 8.070714 6.738295 8.390500 6.131559 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206396 4.744476 2.431736 0.000000 40 H 4.945110 6.147864 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468390 7.230286 4.530651 5.379827 4.749975 43 H 6.824719 5.582049 6.726633 8.407056 9.393806 44 H 7.344635 8.397323 3.695712 4.728301 7.239856 45 H 8.044830 6.774735 7.494887 9.373495 11.223220 46 H 5.568652 4.953012 4.426587 6.084771 9.539663 47 H 9.784083 8.576085 8.855119 10.816775 13.327643 48 H 7.891419 7.240283 6.482590 8.148000 11.964925 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900401 4.174195 9.359145 0.000000 45 H 11.714873 9.230533 2.256949 10.077066 0.000000 46 H 8.548113 8.031528 4.806125 7.457711 4.302994 47 H 13.267251 11.111888 4.707956 11.229732 2.452758 48 H 10.590162 10.157898 6.355353 8.966747 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367090814 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1473 419. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3373 1644. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 Conv=0.53D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000678 -0.000003391 -0.000002401 2 9 0.000000461 -0.000002923 -0.000000819 3 9 -0.000000034 0.000000861 -0.000000214 4 8 -0.000000229 0.000001560 0.000000664 5 7 -0.000000154 -0.000001448 0.000003395 6 7 0.000000224 -0.000000098 -0.000001501 7 7 -0.000000401 0.000000378 0.000004021 8 7 -0.000000271 -0.000001679 0.000005783 9 7 -0.000000452 0.000003523 0.000000036 10 6 0.000000028 -0.000000041 0.000000047 11 6 0.000000302 -0.000000560 -0.000001877 12 6 0.000000087 -0.000001694 0.000001454 13 6 0.000000055 0.000000190 0.000000052 14 6 0.000000205 0.000001139 -0.000003173 15 6 0.000000332 -0.000001113 -0.000001841 16 6 0.000000131 -0.000001285 -0.000000350 17 6 -0.000000358 0.000001880 0.000000240 18 6 0.000000308 -0.000001073 -0.000001686 19 6 0.000000155 -0.000001060 -0.000000595 20 6 -0.000000326 0.000002102 0.000000344 21 6 -0.000000399 -0.000002072 0.000004287 22 6 0.000000604 -0.000002832 -0.000002177 23 6 -0.000000049 0.000000639 -0.000000159 24 6 0.000000169 -0.000000104 -0.000001293 25 6 -0.000000842 0.000000102 0.000005913 26 6 0.000000250 -0.000000960 -0.000001547 27 6 -0.000000130 0.000001717 -0.000000704 28 6 0.000000117 -0.000000057 -0.000001140 29 6 -0.000000329 0.000002673 -0.000000453 30 6 -0.000000157 0.000001770 -0.000000588 31 6 -0.000000256 0.000002776 -0.000000301 32 1 0.000000446 -0.000001645 -0.000002338 33 1 0.000000055 -0.000001665 0.000001576 34 1 0.000000218 -0.000002932 0.000001048 35 1 0.000000026 0.000002284 -0.000002764 36 1 0.000000154 0.000001548 -0.000003268 37 1 0.000000413 0.000000740 -0.000004568 38 1 -0.000000451 0.000001677 0.000001978 39 1 -0.000000434 0.000003010 0.000000712 40 1 0.000000383 -0.000002215 -0.000000878 41 1 -0.000000469 0.000003430 0.000000605 42 1 0.000000036 -0.000003711 0.000003912 43 1 0.000000739 -0.000003880 -0.000002347 44 1 -0.000000857 0.000001050 0.000006797 45 1 0.000000498 -0.000002377 -0.000001943 46 1 -0.000000225 0.000002411 -0.000000614 47 1 0.000000244 -0.000000723 -0.000001336 48 1 -0.000000495 0.000004082 0.000000011 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006797 RMS 0.000001850 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 0.000000030 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 119 DE= -2.00D-11 DEPred=-1.16D-12 R= 1.73D+01 Trust test= 1.73D+01 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 0 Eigenvalues --- 0.00040 0.00239 0.00290 0.00361 0.00529 Eigenvalues --- 0.00694 0.00951 0.01425 0.01458 0.01469 Eigenvalues --- 0.01740 0.01769 0.01984 0.02009 0.02042 Eigenvalues --- 0.02081 0.02090 0.02105 0.02126 0.02133 Eigenvalues --- 0.02145 0.02162 0.02168 0.02175 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02716 0.02890 0.03754 0.04702 Eigenvalues --- 0.04848 0.04958 0.05324 0.05501 0.05538 Eigenvalues --- 0.05624 0.05836 0.05862 0.06388 0.07115 Eigenvalues --- 0.07764 0.07998 0.08179 0.09418 0.12610 Eigenvalues --- 0.14304 0.14746 0.15720 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16006 0.16017 0.16053 Eigenvalues --- 0.16064 0.16115 0.16152 0.16472 0.17391 Eigenvalues --- 0.17712 0.18721 0.19528 0.20098 0.21965 Eigenvalues --- 0.22460 0.22720 0.23057 0.23987 0.24029 Eigenvalues --- 0.24296 0.24416 0.24918 0.24992 0.25043 Eigenvalues --- 0.25137 0.25558 0.25762 0.26169 0.26562 Eigenvalues --- 0.27356 0.28539 0.28782 0.28984 0.30222 Eigenvalues --- 0.31424 0.31793 0.32944 0.34315 0.34435 Eigenvalues --- 0.34559 0.34612 0.34758 0.34840 0.35158 Eigenvalues --- 0.35337 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35673 0.35695 0.35758 0.35997 0.36188 Eigenvalues --- 0.36212 0.40800 0.41165 0.41459 0.41844 Eigenvalues --- 0.42387 0.42559 0.43607 0.44663 0.45536 Eigenvalues --- 0.45589 0.46230 0.46416 0.46844 0.47145 Eigenvalues --- 0.47218 0.47698 0.48888 0.49535 0.51193 Eigenvalues --- 0.51469 0.53336 0.53723 0.55052 0.59478 Eigenvalues --- 0.62122 0.63890 1.25702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-8.43879321D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 3.98078424D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 -0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 -0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 -0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14551 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 -0.00000 0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A41 2.16133 -0.00000 0.00000 0.00000 0.00000 2.16133 A42 2.13342 -0.00000 0.00000 -0.00000 -0.00000 2.13342 A43 2.05963 -0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 0.00000 0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 0.00000 0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 0.00000 0.00000 0.00000 0.00000 2.07744 A47 2.20724 -0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A49 2.11148 -0.00000 0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 0.00000 0.00000 0.00000 0.00000 2.06720 A52 2.12069 -0.00000 0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 A54 1.92913 -0.00000 0.00000 0.00000 0.00000 1.92913 A55 2.14359 -0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 0.00000 0.00000 0.00000 0.00000 2.21045 A57 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 -0.00000 0.00000 -0.00000 -0.00000 2.10392 A59 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25222 A60 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A61 2.08414 -0.00000 0.00000 -0.00000 -0.00000 2.08414 A62 2.13039 0.00000 0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A64 2.08916 0.00000 0.00000 0.00000 0.00000 2.08917 A65 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 -0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10106 -0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 0.00000 0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 0.00000 0.00000 0.00000 0.00000 2.11165 A73 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A74 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A75 2.09266 -0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.09768 0.00000 0.00000 -0.00000 -0.00000 2.09768 A77 2.09285 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 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=-4.122523D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778939 2.571630 2 9 0 -3.577955 -1.141558 1.742124 3 9 0 -7.049216 -1.128231 -1.422055 4 8 0 -0.882561 0.275611 -1.278982 5 7 0 -2.123242 2.064599 0.713522 6 7 0 1.551773 -1.020305 0.239899 7 7 0 -1.800116 2.771381 -0.406039 8 7 0 -3.448429 3.818598 0.736259 9 7 0 8.669052 0.995184 -1.657423 10 6 0 -1.573943 -0.217067 -0.145673 11 6 0 -0.893065 -1.575045 0.259504 12 6 0 -1.444166 0.809580 1.015637 13 6 0 -3.058588 -0.466739 -0.481635 14 6 0 -0.817738 -2.545966 -0.933359 15 6 0 0.480083 -1.401017 0.869798 16 6 0 -3.987632 -0.912028 0.464207 17 6 0 -3.547639 -0.258090 -1.777352 18 6 0 2.666315 -0.991895 1.061872 19 6 0 -5.326997 -1.141944 0.182964 20 6 0 -4.884455 -0.474648 -2.111959 21 6 0 -3.106132 2.705537 1.374933 22 6 0 2.426611 -1.372683 2.361092 23 6 0 -5.751801 -0.913176 -1.120142 24 6 0 3.961484 -0.571614 0.496725 25 6 0 -2.626098 3.808186 -0.345762 26 6 0 5.140285 -0.573669 1.265543 27 6 0 4.034193 -0.154792 -0.844877 28 6 0 6.350450 -0.172389 0.718035 29 6 0 5.239600 0.248461 -1.403910 30 6 0 6.409277 0.242975 -0.624716 31 6 0 7.655337 0.657622 -1.194249 32 1 0 -1.532353 -2.017113 1.027973 33 1 0 -0.385863 1.023954 1.176998 34 1 0 -1.875814 0.421014 1.936877 35 1 0 -0.169069 -2.144289 -1.712806 36 1 0 -1.810872 -2.717446 -1.355369 37 1 0 -0.414367 -3.507603 -0.605167 38 1 0 -1.073545 1.232852 -1.346096 39 1 0 -2.850969 0.076264 -2.536219 40 1 0 -6.007230 -1.485336 0.952544 41 1 0 -5.250226 -0.309611 -3.118756 42 1 0 -3.528049 2.336127 2.298759 43 1 0 3.116161 -1.435514 3.189720 44 1 0 -2.627425 4.577383 -1.105585 45 1 0 5.118923 -0.893728 2.301348 46 1 0 3.130228 -0.150814 -1.441502 47 1 0 7.251147 -0.179509 1.321789 48 1 0 5.281606 0.568243 -2.439342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799381 4.697005 0.000000 4 O 4.664936 4.289592 6.326047 0.000000 5 N 5.154139 3.667922 6.246605 2.951244 0.000000 6 N 2.575284 5.346540 8.760750 3.148393 4.821482 7 N 6.012474 4.804831 6.617576 2.798715 1.362852 8 N 7.242297 5.062775 6.488074 4.816392 2.198443 9 N 9.384058 12.888436 15.862794 9.586152 11.101290 10 C 3.910511 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097532 6.397302 2.406653 3.868653 12 C 3.741700 2.981238 6.412023 2.421941 1.458592 13 C 5.065697 2.381224 4.152959 2.433504 2.951431 14 C 3.921373 4.092599 6.409377 2.843406 5.066939 15 C 1.766360 4.158839 7.875108 3.047152 4.337305 16 C 5.270366 1.361466 3.602502 3.753753 3.521138 17 C 6.310490 3.628793 3.625523 2.763305 3.691645 18 C 2.552493 6.282997 10.028959 4.436292 5.692395 19 C 6.574146 2.343102 2.354211 4.888738 4.563711 20 C 7.453143 4.123792 2.364176 4.155947 4.696320 21 C 6.043625 3.893275 6.169995 4.229903 1.346974 22 C 1.723820 6.040808 10.206040 5.188220 5.935533 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662832 11.190489 5.228355 6.634795 25 C 7.157107 5.455756 6.714954 4.048445 2.101200 26 C 4.722807 8.749706 12.494585 6.593221 7.747517 27 C 5.000043 8.100067 11.141035 4.954611 6.728173 28 C 6.100674 10.028025 13.603113 7.516996 8.763995 29 C 6.319861 9.464617 12.365703 6.123496 7.873584 30 C 6.794617 10.356818 13.551641 7.321204 8.826839 31 C 8.221954 11.749306 14.814352 8.546860 10.061798 32 H 2.777721 2.336899 6.101518 3.316753 4.136230 33 H 3.335392 3.898495 7.469086 2.615065 2.077556 34 H 3.494946 2.318802 6.359769 3.368894 2.063781 35 H 4.400190 4.956058 6.960842 2.559920 5.236468 36 H 4.789084 3.898778 5.474513 3.134643 5.219755 37 H 3.803992 4.595241 7.095769 3.871168 5.975670 38 H 5.272414 4.631090 6.425661 0.978411 2.456765 39 H 6.527209 4.507307 4.507487 2.344145 3.878645 40 H 6.968911 2.577400 2.617629 5.860279 5.267308 41 H 8.409394 5.207377 2.604860 4.775328 5.486461 42 H 5.952757 3.522304 6.184242 4.903526 2.135459 43 H 2.455540 6.855154 11.166816 6.235946 6.770059 44 H 8.088929 6.459043 7.225401 4.645413 3.142838 45 H 4.451576 8.718363 12.727228 7.085473 7.982597 46 H 4.934782 7.491112 10.226279 4.038653 6.095173 47 H 6.796704 10.879875 14.592091 8.551511 9.658425 48 H 7.142982 9.944843 12.488477 6.279253 8.186050 6 7 8 9 10 6 N 0.000000 7 N 5.101890 0.000000 8 N 6.975914 2.262398 0.000000 9 N 7.636602 10.692255 12.670230 0.000000 10 C 3.250224 3.008283 4.536309 10.424677 0.000000 11 C 2.507061 4.489667 5.987367 10.085374 1.572217 12 C 3.595260 2.448781 3.626198 10.462164 1.555470 13 C 4.699199 3.474894 4.472064 11.876752 1.542523 14 C 3.052664 5.432984 7.086313 10.152004 2.572171 15 C 1.300090 4.923004 6.534173 8.898755 2.579135 16 C 5.545002 4.371505 4.769022 12.974221 2.584727 17 C 5.536631 3.756598 4.790351 12.281393 2.561159 18 C 1.385154 6.022127 7.786974 6.883015 4.476417 19 C 6.880081 5.300936 5.333116 14.277385 3.879280 20 C 6.874155 4.791662 5.348503 13.640548 3.859031 21 C 6.071761 2.209496 1.328148 12.279066 3.633382 22 C 2.321416 6.534179 8.006596 7.792517 4.860427 23 C 7.429898 5.449928 5.580451 14.556494 4.346108 24 C 2.464547 6.722100 8.616156 5.408919 5.583845 25 C 6.411859 1.326968 1.359084 11.713831 4.165301 26 C 3.758836 7.883699 9.661168 4.843266 6.870194 27 C 2.843987 6.541730 8.618437 4.844026 5.651899 28 C 4.896415 8.738481 10.580470 3.518798 7.971449 29 C 4.232251 7.544434 9.633694 3.518949 6.944368 30 C 5.093013 8.592718 10.574106 2.595936 8.010801 31 C 6.490432 9.720846 11.705223 1.164516 9.329748 32 H 3.335644 5.005773 6.149143 10.970595 2.149264 33 H 2.968431 2.749476 4.169364 9.488216 2.168208 34 H 4.087235 3.319520 3.931689 11.155397 2.198929 35 H 2.835083 5.341514 7.232437 9.379325 2.853728 36 H 4.090544 5.570329 7.055238 11.122214 2.787722 37 H 3.281233 6.433164 8.042275 10.192685 3.519002 38 H 3.805837 1.943885 4.081956 9.750467 1.947737 39 H 5.319158 3.592440 5.007109 11.589978 2.726088 40 H 7.606749 6.137198 5.892873 15.111524 4.740107 41 H 7.619242 5.362332 5.928720 14.056468 4.728937 42 H 6.427218 3.239001 2.155334 12.892586 4.038883 43 H 3.364692 7.402515 8.758939 7.761294 5.882732 44 H 7.114080 2.106050 2.154574 11.863687 5.001801 45 H 4.121912 8.284689 9.902275 5.642984 7.158229 46 H 2.464679 5.824062 7.986088 5.660257 4.879835 47 H 5.861765 9.675665 11.437160 3.502294 8.946344 48 H 4.859370 7.690184 9.841888 3.502637 7.271601 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930736 3.090089 0.000000 15 C 1.512706 2.934406 3.901466 2.499324 0.000000 16 C 3.171409 3.120453 1.398579 3.830297 4.512659 17 C 3.595819 3.655859 1.400567 3.660473 4.953406 18 C 3.695003 4.488151 5.952539 4.305196 2.232462 19 C 4.455691 4.424722 2.458307 4.852924 5.853293 20 C 4.771363 4.823556 2.447817 4.713560 6.207036 21 C 4.946234 2.546739 3.675927 6.176022 5.475389 22 C 3.934193 4.642783 6.244136 4.770304 2.452292 23 C 5.093998 5.107363 2.803640 5.200565 6.560048 24 C 4.962841 5.603393 7.088695 5.365088 3.598228 25 C 5.687612 3.498859 4.298895 6.632548 6.185608 26 C 6.198079 6.732817 8.383650 6.650050 4.749591 27 C 5.245441 5.865488 7.108924 5.409878 4.138223 28 C 7.392308 7.861862 9.489776 7.729418 5.999482 29 C 6.610727 7.130343 8.379859 6.687420 5.526621 30 C 7.577021 8.042908 9.495506 7.752625 6.331795 31 C 8.953959 9.365236 10.796305 9.062231 7.744841 32 H 1.093004 2.828095 2.648012 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169467 2.593206 34 H 2.786328 1.089031 2.834830 4.261543 3.163654 35 H 2.176745 4.218485 3.560797 1.090713 2.764723 36 H 2.180657 4.265683 2.717700 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809889 3.776402 39 H 3.791607 3.890056 2.135246 3.685008 4.987907 40 H 5.161689 5.108049 3.433496 5.622490 6.488388 41 H 5.656750 5.729912 3.432546 5.424408 7.066553 42 H 5.137992 2.884323 3.975807 6.451915 5.663329 43 H 4.967849 5.528441 7.248786 5.805897 3.511715 44 H 6.536348 4.482859 5.100821 7.351648 7.021397 45 H 6.385713 6.901337 8.648642 6.959681 4.881139 46 H 4.594425 5.280622 6.270773 4.645578 3.732075 47 H 8.330916 8.756739 10.470218 8.705901 6.895193 48 H 7.071352 7.565126 8.629174 7.012010 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681212 6.871164 0.000000 19 C 1.387753 2.791084 8.042887 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833176 4.349128 6.862227 4.599581 5.043256 22 C 6.704691 7.352598 1.374930 8.057042 8.617792 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956468 7.852175 1.474276 9.311262 9.223083 25 C 4.978981 4.408320 7.282297 5.663762 5.153863 26 C 9.169269 9.210800 2.517325 10.538449 10.578882 27 C 8.163136 7.639658 2.491490 9.469045 9.013883 28 C 10.367615 10.208158 3.789811 11.729839 11.589794 29 C 9.485695 8.809746 3.773640 10.775174 10.174513 30 C 10.517391 10.035926 4.287102 11.845272 11.413819 31 C 11.864780 11.255453 5.718507 13.178625 12.624207 32 H 2.750898 3.876259 4.322156 3.984882 4.845096 33 H 4.150764 4.513164 3.659602 5.485802 5.770648 34 H 2.899229 4.129368 4.836619 4.174890 5.123203 35 H 4.565005 3.869968 4.131133 5.585952 5.018155 36 H 3.362838 3.040208 5.372689 4.148712 3.879367 37 H 4.544094 4.663770 4.312587 5.509213 5.608112 38 H 4.045937 2.920622 4.973365 5.105833 4.245602 39 H 3.357273 1.083061 6.672904 3.874106 2.149085 40 H 2.155442 3.874022 8.688257 1.083000 3.416620 41 H 3.846384 2.168138 8.978574 3.405881 1.083820 42 H 3.758631 4.831669 7.139731 4.450818 5.403215 43 H 7.626686 8.394306 2.219661 8.967368 9.645772 44 H 5.869245 4.967883 7.983634 6.454358 5.624055 45 H 9.290036 9.599434 2.749768 10.661445 10.941686 46 H 7.407773 6.687168 2.681326 8.668672 8.049194 47 H 11.295228 11.234973 4.663497 12.666211 12.615489 48 H 9.825506 8.892504 4.640288 11.060908 10.224656 21 22 23 24 25 21 C 0.000000 22 C 6.943748 0.000000 23 C 5.130307 8.900369 0.000000 24 C 7.839781 2.544290 9.852859 0.000000 25 C 2.099300 7.726469 5.714976 7.955417 0.000000 26 C 8.875165 3.033592 11.155461 1.407359 9.061659 27 C 8.005829 3.787588 9.819196 1.406742 7.766195 28 C 9.906610 4.420052 12.263448 2.432184 9.876996 29 C 9.132932 4.971545 11.056258 2.432801 8.698306 30 C 10.030245 5.233262 12.225954 2.812984 9.717332 31 C 11.251838 6.640946 13.499046 4.244404 10.786746 32 H 4.990049 4.226806 4.861771 5.705605 6.084204 33 H 3.204180 3.880200 6.150010 4.680601 3.884508 34 H 2.654903 4.680616 5.113580 6.093718 4.152868 35 H 6.456105 4.891787 5.747503 4.941336 6.583142 36 H 6.208140 5.794543 4.340697 6.430780 6.653404 37 H 7.054751 4.629010 5.956883 5.383518 7.647210 38 H 3.701921 5.725657 5.151949 5.657172 3.169138 39 H 4.719672 7.344111 3.376254 7.485187 4.333119 40 H 5.114509 8.551395 2.165327 10.020874 6.413972 41 H 5.820782 9.491717 2.147167 9.899291 5.615318 42 H 1.080709 7.015492 5.214588 8.233795 3.158159 43 H 7.691469 1.079838 9.873627 2.951799 8.542222 44 H 3.144191 8.541921 6.317292 8.514299 1.081201 45 H 9.025768 2.735236 11.396474 2.167969 9.439308 46 H 7.415068 4.055584 8.920477 2.150531 7.071747 47 H 10.751722 5.077397 13.250583 3.414141 10.781576 48 H 9.458905 5.912898 11.210306 3.415039 8.798414 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831111 6.161351 8.101707 7.543622 8.420740 33 H 5.753134 5.001431 6.857098 6.237653 7.073191 34 H 7.117987 6.557279 8.337214 7.862554 8.673880 35 H 6.287023 4.730625 7.231979 5.922362 7.082204 36 H 7.731982 6.402545 8.796789 7.649060 8.767485 37 H 6.554517 5.575705 7.657498 6.834717 7.786484 38 H 6.978242 5.316556 7.832691 6.389692 7.582405 39 H 8.873329 7.093623 9.763100 8.171236 9.456945 40 H 11.189111 10.287431 12.429444 11.621106 12.635049 41 H 11.280715 9.560070 12.219472 10.643712 11.936063 42 H 9.201873 8.560060 10.313879 9.743705 10.567802 43 H 2.922724 4.331398 4.262082 5.333498 5.311484 44 H 9.617323 8.175489 10.319311 8.984356 10.033958 45 H 1.084337 3.409017 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877357 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391537 3.253419 0.000000 34 H 10.035077 2.624601 1.777895 0.000000 35 H 8.327121 3.063754 4.293685 4.776395 0.000000 36 H 10.051176 2.499672 4.737258 4.548960 1.775327 37 H 9.100343 2.477620 4.869490 4.902229 1.773601 38 H 8.749133 4.050800 2.623461 3.475721 3.515342 39 H 10.607608 4.338714 4.556627 4.591119 3.577912 40 H 13.995239 4.506994 6.160088 4.655284 6.451544 41 H 13.084068 5.825247 6.625249 6.122082 5.582194 42 H 11.835818 4.954634 3.585175 2.555092 6.888362 43 H 6.648648 5.159466 4.729081 5.471392 5.943893 44 H 11.004889 7.017024 4.781385 5.205468 7.182834 45 H 4.589039 6.864616 5.936694 7.126552 6.755754 46 H 4.603403 5.596520 4.538669 6.066374 3.864312 47 H 2.682276 8.978473 7.732606 9.167354 8.254013 48 H 2.681948 8.070711 6.738382 8.390569 6.131521 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018531 4.843078 0.000000 39 H 3.206404 4.744481 2.431734 0.000000 40 H 4.945096 6.147857 6.083875 4.957020 0.000000 41 H 4.553720 6.319084 4.792305 2.498936 4.304749 42 H 6.468381 7.230282 4.530649 5.379817 4.749970 43 H 6.824722 5.582056 6.726622 8.407051 9.393812 44 H 7.344637 8.397324 3.695711 4.728294 7.239857 45 H 8.044848 6.774767 7.494855 9.373480 11.223215 46 H 5.568615 4.952942 4.426662 6.084792 9.539682 47 H 9.784093 8.576099 8.855104 10.816765 13.327643 48 H 7.891387 7.240223 6.482656 8.148019 11.964944 41 42 43 44 45 41 H 0.000000 42 H 6.270190 0.000000 43 H 10.538547 7.691854 0.000000 44 H 5.900394 4.174195 9.359132 0.000000 45 H 11.714862 9.230498 2.256943 10.077012 0.000000 46 H 8.548123 8.031630 4.806128 7.457832 4.302994 47 H 13.267241 11.111883 4.707953 11.229708 2.452758 48 H 10.590171 10.158004 6.355355 8.966877 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690232 0.0620586 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1361882803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2323 1862. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1152. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3481 1347. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.31D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000692 -0.000003477 -0.000002477 2 9 0.000000420 -0.000002906 -0.000000868 3 9 -0.000000166 0.000000839 -0.000000236 4 8 -0.000000280 0.000001578 0.000000581 5 7 -0.000000360 -0.000001262 0.000003302 6 7 0.000000148 -0.000000163 -0.000001495 7 7 -0.000000452 0.000000192 0.000004181 8 7 -0.000000490 -0.000001452 0.000005942 9 7 -0.000000456 0.000003530 0.000000037 10 6 0.000000008 -0.000000093 0.000000219 11 6 0.000000153 -0.000000377 -0.000001831 12 6 0.000000050 -0.000001525 0.000001482 13 6 -0.000000183 0.000000165 -0.000000135 14 6 0.000000240 0.000001046 -0.000003264 15 6 0.000000384 -0.000001071 -0.000001845 16 6 0.000000249 -0.000001239 -0.000000468 17 6 -0.000000182 0.000001842 0.000000516 18 6 0.000000265 -0.000001101 -0.000001665 19 6 0.000000277 -0.000001062 -0.000000428 20 6 -0.000000284 0.000002120 0.000000283 21 6 -0.000000010 -0.000002557 0.000004367 22 6 0.000000572 -0.000002832 -0.000002055 23 6 -0.000000029 0.000000667 -0.000000183 24 6 0.000000181 -0.000000100 -0.000001330 25 6 -0.000000637 0.000000046 0.000005707 26 6 0.000000372 -0.000000965 -0.000001490 27 6 -0.000000123 0.000001784 -0.000000895 28 6 0.000000117 -0.000000064 -0.000001150 29 6 -0.000000243 0.000002673 -0.000000340 30 6 -0.000000191 0.000001804 -0.000000660 31 6 -0.000000342 0.000002735 -0.000000260 32 1 0.000000501 -0.000001637 -0.000002377 33 1 -0.000000007 -0.000001659 0.000001611 34 1 0.000000264 -0.000002934 0.000000957 35 1 0.000000021 0.000002294 -0.000002742 36 1 0.000000194 0.000001558 -0.000003235 37 1 0.000000399 0.000000755 -0.000004560 38 1 -0.000000381 0.000001655 0.000001978 39 1 -0.000000443 0.000002976 0.000000743 40 1 0.000000354 -0.000002214 -0.000000880 41 1 -0.000000522 0.000003428 0.000000557 42 1 0.000000008 -0.000003636 0.000003857 43 1 0.000000763 -0.000003867 -0.000002351 44 1 -0.000000881 0.000001112 0.000006742 45 1 0.000000522 -0.000002383 -0.000001938 46 1 -0.000000214 0.000002414 -0.000000579 47 1 0.000000243 -0.000000734 -0.000001327 48 1 -0.000000517 0.000004098 0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006742 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000034 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 120 DE= -1.09D-11 DEPred=-4.12D-12 R= 2.65D+00 Trust test= 2.65D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.76635653D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.21101 0.78899 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 -0.00000 2.97106 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 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 0.00000 2.63611 R31 2.04669 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000183 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.219535D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778949 2.571633 2 9 0 -3.577954 -1.141545 1.742130 3 9 0 -7.049219 -1.128231 -1.422044 4 8 0 -0.882561 0.275598 -1.278989 5 7 0 -2.123234 2.064601 0.713506 6 7 0 1.551771 -1.020307 0.239904 7 7 0 -1.800109 2.771375 -0.406059 8 7 0 -3.448414 3.818605 0.736238 9 7 0 8.669042 0.995211 -1.657415 10 6 0 -1.573942 -0.217072 -0.145675 11 6 0 -0.893067 -1.575049 0.259509 12 6 0 -1.444161 0.809581 1.015628 13 6 0 -3.058588 -0.466742 -0.481634 14 6 0 -0.817741 -2.545976 -0.933349 15 6 0 0.480081 -1.401021 0.869802 16 6 0 -3.987632 -0.912023 0.464212 17 6 0 -3.547641 -0.258101 -1.777351 18 6 0 2.666314 -0.991899 1.061875 19 6 0 -5.326998 -1.141937 0.182973 20 6 0 -4.884458 -0.474659 -2.111955 21 6 0 -3.106119 2.705547 1.374918 22 6 0 2.426611 -1.372691 2.361095 23 6 0 -5.751804 -0.913177 -1.120134 24 6 0 3.961481 -0.571614 0.496729 25 6 0 -2.626086 3.808184 -0.345786 26 6 0 5.140292 -0.573713 1.265532 27 6 0 4.034180 -0.154742 -0.844859 28 6 0 6.350455 -0.172426 0.718026 29 6 0 5.239585 0.248518 -1.403891 30 6 0 6.409271 0.242989 -0.624710 31 6 0 7.655329 0.657643 -1.194241 32 1 0 -1.532356 -2.017112 1.027979 33 1 0 -0.385857 1.023954 1.176986 34 1 0 -1.875809 0.421021 1.936871 35 1 0 -0.169070 -2.144304 -1.712798 36 1 0 -1.810874 -2.717456 -1.355360 37 1 0 -0.414372 -3.507612 -0.605153 38 1 0 -1.073542 1.232839 -1.346109 39 1 0 -2.850971 0.076245 -2.536222 40 1 0 -6.007231 -1.485322 0.952556 41 1 0 -5.250230 -0.309627 -3.118753 42 1 0 -3.528034 2.336144 2.298747 43 1 0 3.116162 -1.435521 3.189722 44 1 0 -2.627414 4.577376 -1.105613 45 1 0 5.118938 -0.893816 2.301324 46 1 0 3.130207 -0.150731 -1.441473 47 1 0 7.251158 -0.179581 1.321769 48 1 0 5.281582 0.568340 -2.439311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664942 4.289592 6.326047 0.000000 5 N 5.154150 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346537 8.760750 3.148392 4.821475 7 N 6.012485 4.804830 6.617575 2.798715 1.362852 8 N 7.242307 5.062775 6.488079 4.816394 2.198443 9 N 9.384058 12.888427 15.862791 9.586144 11.101265 10 C 3.910516 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868653 12 C 3.741710 2.981237 6.412023 2.421941 1.458592 13 C 5.065700 2.381224 4.152959 2.433504 2.951431 14 C 3.921368 4.092603 6.409379 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047154 4.337305 16 C 5.270367 1.361466 3.602502 3.753753 3.521138 17 C 6.310492 3.628793 3.625523 2.763305 3.691646 18 C 2.552493 6.282995 10.028959 4.436294 5.692392 19 C 6.574147 2.343102 2.354211 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043635 3.893275 6.169999 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188225 5.935538 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662828 11.190488 5.228354 6.634786 25 C 7.157118 5.455755 6.714955 4.048446 2.101200 26 C 4.722808 8.749708 12.494588 6.593229 7.747532 27 C 5.000042 8.100054 11.141030 4.954594 6.728130 28 C 6.100674 10.028026 13.603115 7.517001 8.764002 29 C 6.319860 9.464603 12.365697 6.123479 7.873540 30 C 6.794617 10.356811 13.551639 7.321199 8.826819 31 C 8.221954 11.749298 14.814350 8.546853 10.061775 32 H 2.777720 2.336900 6.101516 3.316753 4.136231 33 H 3.335404 3.898495 7.469087 2.615065 2.077556 34 H 3.494954 2.318800 6.359769 3.368894 2.063781 35 H 4.400185 4.956061 6.960847 2.559919 5.236467 36 H 4.789080 3.898783 5.474517 3.134640 5.219755 37 H 3.803983 4.595243 7.095770 3.871167 5.975670 38 H 5.272422 4.631090 6.425662 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344145 3.878646 40 H 6.968910 2.577400 2.617629 5.860279 5.267307 41 H 8.409395 5.207377 2.604860 4.775328 5.486462 42 H 5.952765 3.522305 6.184248 4.903527 2.135459 43 H 2.455541 6.855154 11.166816 6.235951 6.770064 44 H 8.088940 6.459042 7.225403 4.645413 3.142838 45 H 4.451577 8.718372 12.727234 7.085490 7.982635 46 H 4.934781 7.491093 10.226270 4.038621 6.095102 47 H 6.796705 10.879879 14.592095 8.551521 9.658446 48 H 7.142981 9.944825 12.488468 6.279228 8.185986 6 7 8 9 10 6 N 0.000000 7 N 5.101884 0.000000 8 N 6.975906 2.262398 0.000000 9 N 7.636602 10.692230 12.670196 0.000000 10 C 3.250221 3.008283 4.536310 10.424669 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595253 2.448781 3.626198 10.462146 1.555470 13 C 4.699198 3.474893 4.472067 11.876746 1.542523 14 C 3.052667 5.432983 7.086315 10.152011 2.572171 15 C 1.300090 4.923005 6.534173 8.898755 2.579136 16 C 5.545000 4.371504 4.769025 12.974215 2.584728 17 C 5.536630 3.756599 4.790356 12.281389 2.561159 18 C 1.385153 6.022125 7.786969 6.883015 4.476416 19 C 6.880079 5.300935 5.333119 14.277380 3.879280 20 C 6.874155 4.791662 5.348509 13.640546 3.859031 21 C 6.071753 2.209496 1.328148 12.279035 3.633383 22 C 2.321416 6.534186 8.006599 7.792517 4.860429 23 C 7.429898 5.449928 5.580456 14.556490 4.346108 24 C 2.464546 6.722092 8.616144 5.408919 5.583842 25 C 6.411852 1.326968 1.359084 11.713800 4.165302 26 C 3.758836 7.883717 9.661184 4.843265 6.870199 27 C 2.843988 6.541684 8.618385 4.844026 5.651882 28 C 4.896415 8.738491 10.580477 3.518798 7.971452 29 C 4.232251 7.544386 9.633639 3.518949 6.944352 30 C 5.093013 8.592698 10.574079 2.595936 8.010794 31 C 6.490432 9.720823 11.705192 1.164516 9.329741 32 H 3.335644 5.005773 6.149145 10.970595 2.149264 33 H 2.968422 2.749477 4.169363 9.488195 2.168208 34 H 4.087228 3.319520 3.931689 11.155379 2.198928 35 H 2.835085 5.341512 7.232438 9.379331 2.853728 36 H 4.090545 5.570328 7.055240 11.122220 2.787722 37 H 3.281239 6.433163 8.042276 10.192698 3.519002 38 H 3.805833 1.943884 4.081957 9.750453 1.947738 39 H 5.319157 3.592440 5.007114 11.589974 2.726087 40 H 7.606748 6.137196 5.892876 15.111518 4.740107 41 H 7.619242 5.362333 5.928727 14.056467 4.728937 42 H 6.427209 3.239001 2.155334 12.892556 4.038885 43 H 3.364692 7.402522 8.758943 7.761293 5.882735 44 H 7.114074 2.106050 2.154574 11.863655 5.001801 45 H 4.121910 8.284731 9.902319 5.642984 7.158243 46 H 2.464681 5.823985 7.986007 5.660257 4.879806 47 H 5.861764 9.675690 11.437184 3.502294 8.946351 48 H 4.859371 7.690112 9.841807 3.502637 7.271578 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090090 0.000000 15 C 1.512706 2.934405 3.901466 2.499324 0.000000 16 C 3.171410 3.120453 1.398579 3.830300 4.512658 17 C 3.595819 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488148 5.952538 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852927 5.853292 20 C 4.771362 4.823556 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675930 6.176024 5.475388 22 C 3.934193 4.642786 6.244138 4.770302 2.452292 23 C 5.093998 5.107363 2.803640 5.200567 6.560048 24 C 4.962841 5.603385 7.088693 5.365090 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732828 8.383655 6.650042 4.749590 27 C 5.245442 5.865454 7.108912 5.409895 4.138223 28 C 7.392307 7.861866 9.489779 7.729412 5.999481 29 C 6.610727 7.130310 8.379847 6.687436 5.526620 30 C 7.577021 8.042893 9.495501 7.752631 6.331795 31 C 8.953958 9.365218 10.796299 9.062237 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593206 34 H 2.786328 1.089031 2.834829 4.261543 3.163652 35 H 2.176745 4.218484 3.560799 1.090713 2.764722 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809888 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987908 40 H 5.161689 5.108049 3.433496 5.622493 6.488387 41 H 5.656749 5.729912 3.432546 5.424408 7.066553 42 H 5.137993 2.884323 3.975811 6.451917 5.663327 43 H 4.967850 5.528445 7.248788 5.805895 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021397 45 H 6.385711 6.901366 8.648653 6.959663 4.881139 46 H 4.594426 5.280567 6.270753 4.645609 3.732075 47 H 8.330914 8.756754 10.470225 8.705890 6.895193 48 H 7.071353 7.565079 8.629156 7.012034 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042886 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349132 6.862221 4.599583 5.043261 22 C 6.704692 7.352600 1.374930 8.057041 8.617793 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956465 7.852174 1.474276 9.311260 9.223083 25 C 4.978981 4.408323 7.282294 5.663762 5.153866 26 C 9.169273 9.210805 2.517325 10.538452 10.578886 27 C 8.163125 7.639649 2.491490 9.469036 9.013877 28 C 10.367616 10.208161 3.789811 11.729840 11.589797 29 C 9.485684 8.809737 3.773640 10.775165 10.174506 30 C 10.517385 10.035924 4.287102 11.845268 11.413817 31 C 11.864774 11.255449 5.718507 13.178620 12.624205 32 H 2.750897 3.876257 4.322156 3.984881 4.845094 33 H 4.150764 4.513165 3.659598 5.485802 5.770649 34 H 2.899228 4.129367 4.836615 4.174889 5.123202 35 H 4.565009 3.869970 4.131132 5.585956 5.018159 36 H 3.362842 3.040207 5.372689 4.148717 3.879367 37 H 4.544096 4.663769 4.312589 5.509215 5.608112 38 H 4.045938 2.920623 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688256 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758634 4.831674 7.139725 4.450822 5.403221 43 H 7.626686 8.394307 2.219661 8.967367 9.645774 44 H 5.869245 4.967886 7.983632 6.454359 5.624058 45 H 9.290045 9.599444 2.749768 10.661452 10.941694 46 H 7.407755 6.687151 2.681326 8.668658 8.049182 47 H 11.295233 11.234980 4.663497 12.666215 12.615495 48 H 9.825490 8.892490 4.640288 11.060895 10.224645 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130311 8.900369 0.000000 24 C 7.839769 2.544290 9.852858 0.000000 25 C 2.099300 7.726475 5.714978 7.955407 0.000000 26 C 8.875179 3.033593 11.155464 1.407359 9.061677 27 C 8.005781 3.787587 9.819189 1.406742 7.766144 28 C 9.906616 4.420053 12.263450 2.432184 9.877006 29 C 9.132882 4.971545 11.056251 2.432801 8.698252 30 C 10.030222 5.233262 12.225952 2.812984 9.717309 31 C 11.251811 6.640946 13.499043 4.244404 10.786717 32 H 4.990050 4.226806 4.861770 5.705606 6.084205 33 H 3.204178 3.880205 6.150010 4.680591 3.884508 34 H 2.654903 4.680618 5.113580 6.093709 4.152868 35 H 6.456106 4.891784 5.747507 4.941338 6.583142 36 H 6.208143 5.794541 4.340700 6.430782 6.653404 37 H 7.054752 4.629006 5.956885 5.383523 7.647210 38 H 3.701922 5.725662 5.151949 5.657168 3.169139 39 H 4.719676 7.344113 3.376254 7.485186 4.333122 40 H 5.114511 8.551394 2.165327 10.020871 6.413972 41 H 5.820787 9.491718 2.147166 9.899291 5.615322 42 H 1.080709 7.015493 5.214593 8.233782 3.158159 43 H 7.691472 1.079838 9.873627 2.951798 8.542228 44 H 3.144191 8.541927 6.317293 8.514289 1.081201 45 H 9.025808 2.735237 11.396482 2.167969 9.439354 46 H 7.414994 4.055583 8.920465 2.150531 7.071665 47 H 10.751743 5.077398 13.250588 3.414141 10.781603 48 H 9.458833 5.912897 11.210295 3.415039 8.798332 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101706 7.543623 8.420741 33 H 5.753147 5.001390 6.857103 6.237613 7.073173 34 H 7.117996 6.557247 8.337217 7.862524 8.673865 35 H 6.287013 4.730643 7.231972 5.922379 7.082208 36 H 7.731974 6.402560 8.796784 7.649074 8.767489 37 H 6.554504 5.575734 7.657490 6.834744 7.786495 38 H 6.978254 5.316527 7.832698 6.389663 7.582394 39 H 8.873334 7.093615 9.763104 8.171227 9.456942 40 H 11.189113 10.287423 12.429445 11.621097 12.635044 41 H 11.280720 9.560065 12.219476 10.643707 11.936063 42 H 9.201885 8.560015 10.313882 9.743657 10.567778 43 H 2.922725 4.331396 4.262082 5.333497 5.311483 44 H 9.617343 8.175436 10.319322 8.984300 10.033934 45 H 1.084337 3.409017 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391518 3.253421 0.000000 34 H 10.035061 2.624602 1.777895 0.000000 35 H 8.327126 3.063754 4.293683 4.776394 0.000000 36 H 10.051182 2.499672 4.737257 4.548960 1.775327 37 H 9.100355 2.477620 4.869490 4.902228 1.773601 38 H 8.749120 4.050800 2.623462 3.475721 3.515341 39 H 10.607604 4.338712 4.556628 4.591119 3.577912 40 H 13.995234 4.506994 6.160088 4.655283 6.451549 41 H 13.084067 5.825245 6.625250 6.122082 5.582198 42 H 11.835791 4.954636 3.585174 2.555092 6.888363 43 H 6.648647 5.159466 4.729086 5.471394 5.943890 44 H 11.004860 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864614 5.936729 7.126578 6.755734 46 H 4.603403 5.596522 4.538603 6.066325 3.864348 47 H 2.682276 8.978472 7.732623 9.167367 8.254001 48 H 2.681948 8.070713 6.738327 8.390526 6.131547 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206400 4.744479 2.431734 0.000000 40 H 4.945102 6.147860 6.083875 4.957020 0.000000 41 H 4.553719 6.319083 4.792305 2.498937 4.304749 42 H 6.468385 7.230284 4.530650 5.379822 4.749973 43 H 6.824721 5.582052 6.726627 8.407053 9.393810 44 H 7.344636 8.397324 3.695712 4.728297 7.239857 45 H 8.044831 6.774738 7.494881 9.373491 11.223221 46 H 5.568642 4.952992 4.426609 6.084775 9.539668 47 H 9.784082 8.576082 8.855119 10.816772 13.327646 48 H 7.891409 7.240264 6.482612 8.148004 11.964931 41 42 43 44 45 41 H 0.000000 42 H 6.270197 0.000000 43 H 10.538548 7.691855 0.000000 44 H 5.900398 4.174195 9.359139 0.000000 45 H 11.714870 9.230536 2.256947 10.077060 0.000000 46 H 8.548113 8.031561 4.806126 7.457747 4.302994 47 H 13.267248 11.111902 4.707954 11.229737 2.452758 48 H 10.590162 10.157936 6.355353 8.966791 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1364141698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 3501 3326. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1649 1448. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 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 0.000000673 -0.000003397 -0.000002455 2 9 0.000000455 -0.000002922 -0.000000797 3 9 -0.000000108 0.000000851 -0.000000227 4 8 -0.000000308 0.000001593 0.000000665 5 7 -0.000000324 -0.000001146 0.000003283 6 7 0.000000052 -0.000000153 -0.000001493 7 7 -0.000000492 0.000000234 0.000004178 8 7 -0.000000621 -0.000001541 0.000006101 9 7 -0.000000443 0.000003526 0.000000024 10 6 -0.000000014 -0.000000089 0.000000128 11 6 0.000000259 -0.000000454 -0.000001837 12 6 0.000000061 -0.000001655 0.000001483 13 6 -0.000000039 0.000000179 -0.000000013 14 6 0.000000225 0.000001134 -0.000003199 15 6 0.000000360 -0.000001122 -0.000001908 16 6 0.000000248 -0.000001213 -0.000000548 17 6 -0.000000217 0.000001852 0.000000465 18 6 0.000000381 -0.000001027 -0.000001716 19 6 0.000000193 -0.000001075 -0.000000492 20 6 -0.000000285 0.000002125 0.000000275 21 6 -0.000000119 -0.000002474 0.000004375 22 6 0.000000581 -0.000002886 -0.000002081 23 6 -0.000000082 0.000000639 -0.000000140 24 6 0.000000229 -0.000000086 -0.000001296 25 6 -0.000000432 -0.000000037 0.000005585 26 6 0.000000224 -0.000000968 -0.000001528 27 6 -0.000000161 0.000001707 -0.000000724 28 6 0.000000101 -0.000000075 -0.000001042 29 6 -0.000000352 0.000002668 -0.000000478 30 6 -0.000000141 0.000001806 -0.000000637 31 6 -0.000000241 0.000002769 -0.000000291 32 1 0.000000484 -0.000001639 -0.000002374 33 1 -0.000000004 -0.000001665 0.000001589 34 1 0.000000270 -0.000002914 0.000000981 35 1 0.000000009 0.000002268 -0.000002744 36 1 0.000000189 0.000001551 -0.000003249 37 1 0.000000409 0.000000746 -0.000004571 38 1 -0.000000396 0.000001638 0.000001975 39 1 -0.000000453 0.000002991 0.000000710 40 1 0.000000367 -0.000002213 -0.000000883 41 1 -0.000000499 0.000003430 0.000000574 42 1 0.000000040 -0.000003636 0.000003833 43 1 0.000000748 -0.000003884 -0.000002332 44 1 -0.000000899 0.000001147 0.000006739 45 1 0.000000529 -0.000002354 -0.000001968 46 1 -0.000000219 0.000002402 -0.000000607 47 1 0.000000257 -0.000000713 -0.000001332 48 1 -0.000000495 0.000004082 -0.000000003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006739 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000029 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 3.00D-11 DEPred=-1.22D-11 R=-2.46D+00 Trust test=-2.46D+00 RLast= 8.26D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-8.79055188D-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: 0.55366 0.44634 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001072 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 -0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 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0.00000 0.00184 D80 -3.13961 0.00000 -0.00000 0.00000 0.00000 -3.13961 D81 -0.00110 -0.00000 -0.00000 -0.00000 -0.00000 -0.00110 D82 -3.14132 -0.00000 0.00000 -0.00000 -0.00000 -3.14132 D83 3.13295 0.00000 -0.00000 0.00000 0.00000 3.13295 D84 -0.00728 -0.00000 -0.00000 -0.00000 -0.00000 -0.00728 D85 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 -0.00000 -0.00000 -0.00000 -0.00000 -3.14064 D87 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D88 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09578 -0.00000 -0.00002 -0.00000 -0.00002 -3.09580 D90 0.04632 -0.00000 -0.00002 -0.00000 -0.00002 0.04630 D91 0.04693 -0.00000 -0.00002 -0.00000 -0.00002 0.04691 D92 -3.09416 -0.00000 -0.00002 -0.00000 -0.00002 -3.09418 D93 -3.14133 0.00000 0.00000 -0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 -0.00000 0.00000 0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 -0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.894463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778959 2.571627 2 9 0 -3.577953 -1.141545 1.742130 3 9 0 -7.049222 -1.128225 -1.422039 4 8 0 -0.882562 0.275597 -1.278992 5 7 0 -2.123231 2.064599 0.713508 6 7 0 1.551770 -1.020309 0.239901 7 7 0 -1.800108 2.771373 -0.406058 8 7 0 -3.448407 3.818606 0.736245 9 7 0 8.669041 0.995216 -1.657410 10 6 0 -1.573942 -0.217073 -0.145677 11 6 0 -0.893068 -1.575051 0.259504 12 6 0 -1.444158 0.809579 1.015627 13 6 0 -3.058589 -0.466742 -0.481634 14 6 0 -0.817742 -2.545977 -0.933356 15 6 0 0.480080 -1.401025 0.869798 16 6 0 -3.987632 -0.912021 0.464213 17 6 0 -3.547643 -0.258099 -1.777351 18 6 0 2.666313 -0.991902 1.061873 19 6 0 -5.326999 -1.141934 0.182975 20 6 0 -4.884460 -0.474655 -2.111953 21 6 0 -3.106113 2.705546 1.374922 22 6 0 2.426610 -1.372699 2.361091 23 6 0 -5.751806 -0.913172 -1.120131 24 6 0 3.961480 -0.571614 0.496729 25 6 0 -2.626083 3.808184 -0.345782 26 6 0 5.140286 -0.573694 1.265539 27 6 0 4.034183 -0.154760 -0.844864 28 6 0 6.350450 -0.172405 0.718033 29 6 0 5.239588 0.248502 -1.403895 30 6 0 6.409270 0.242992 -0.624708 31 6 0 7.655328 0.657647 -1.194238 32 1 0 -1.532357 -2.017115 1.027974 33 1 0 -0.385854 1.023951 1.176984 34 1 0 -1.875805 0.421018 1.936870 35 1 0 -0.169071 -2.144304 -1.712803 36 1 0 -1.810876 -2.717455 -1.355367 37 1 0 -0.414374 -3.507613 -0.605160 38 1 0 -1.073542 1.232838 -1.346110 39 1 0 -2.850974 0.076246 -2.536222 40 1 0 -6.007231 -1.485318 0.952560 41 1 0 -5.250234 -0.309623 -3.118750 42 1 0 -3.528026 2.336143 2.298753 43 1 0 3.116160 -1.435533 3.189718 44 1 0 -2.627411 4.577376 -1.105609 45 1 0 5.118930 -0.893780 2.301336 46 1 0 3.130213 -0.150764 -1.441483 47 1 0 7.251150 -0.179544 1.321782 48 1 0 5.281589 0.568309 -2.439319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799380 4.697005 0.000000 4 O 4.664944 4.289592 6.326047 0.000000 5 N 5.154151 3.667920 6.246604 2.951244 0.000000 6 N 2.575284 5.346536 8.760750 3.148393 4.821472 7 N 6.012487 4.804828 6.617573 2.798714 1.362852 8 N 7.242308 5.062774 6.488080 4.816394 2.198442 9 N 9.384058 12.888425 15.862793 9.586145 11.101260 10 C 3.910517 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741711 2.981236 6.412023 2.421942 1.458592 13 C 5.065700 2.381224 4.152959 2.433504 2.951431 14 C 3.921367 4.092605 6.409381 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310492 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282992 10.028959 4.436295 5.692389 19 C 6.574145 2.343102 2.354211 4.888738 4.563709 20 C 7.453143 4.123792 2.364176 4.155947 4.696321 21 C 6.043635 3.893274 6.170000 4.229905 1.346974 22 C 1.723820 6.040804 10.206038 5.188227 5.935537 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662825 11.190489 5.228354 6.634781 25 C 7.157120 5.455754 6.714955 4.048446 2.101200 26 C 4.722808 8.749702 12.494586 6.593226 7.747517 27 C 5.000042 8.100055 11.141033 4.954599 6.728137 28 C 6.100674 10.028020 13.603114 7.516999 8.763987 29 C 6.319861 9.464604 12.365701 6.123484 7.873545 30 C 6.794617 10.356808 13.551641 7.321199 8.826814 31 C 8.221954 11.749295 14.814352 8.546854 10.061770 32 H 2.777720 2.336900 6.101515 3.316753 4.136231 33 H 3.335407 3.898494 7.469086 2.615066 2.077556 34 H 3.494954 2.318800 6.359769 3.368894 2.063781 35 H 4.400184 4.956063 6.960850 2.559918 5.236467 36 H 4.789079 3.898787 5.474520 3.134638 5.219755 37 H 3.803982 4.595245 7.095772 3.871166 5.975670 38 H 5.272424 4.631090 6.425662 0.978411 2.456766 39 H 6.527212 4.507307 4.507487 2.344145 3.878647 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409394 5.207377 2.604860 4.775328 5.486463 42 H 5.952764 3.522306 6.184251 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235953 6.770064 44 H 8.088942 6.459040 7.225401 4.645414 3.142838 45 H 4.451577 8.718364 12.727230 7.085484 7.982612 46 H 4.934782 7.491097 10.226275 4.038632 6.095121 47 H 6.796705 10.879871 14.592093 8.551517 9.658426 48 H 7.142982 9.944828 12.488474 6.279235 8.185998 6 7 8 9 10 6 N 0.000000 7 N 5.101882 0.000000 8 N 6.975903 2.262398 0.000000 9 N 7.636602 10.692226 12.670189 0.000000 10 C 3.250220 3.008282 4.536311 10.424668 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595250 2.448781 3.626198 10.462141 1.555470 13 C 4.699198 3.474892 4.472068 11.876746 1.542523 14 C 3.052668 5.432982 7.086316 10.152013 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544999 4.371502 4.769025 12.974214 2.584728 17 C 5.536631 3.756598 4.790359 12.281391 2.561159 18 C 1.385154 6.022124 7.786965 6.883015 4.476416 19 C 6.880079 5.300933 5.333120 14.277379 3.879280 20 C 6.874156 4.791660 5.348511 13.640548 3.859031 21 C 6.071749 2.209496 1.328148 12.279028 3.633384 22 C 2.321416 6.534187 8.006597 7.792518 4.860429 23 C 7.429898 5.449926 5.580457 14.556492 4.346108 24 C 2.464547 6.722089 8.616138 5.408919 5.583841 25 C 6.411850 1.326968 1.359084 11.713795 4.165302 26 C 3.758836 7.883704 9.661165 4.843265 6.870195 27 C 2.843988 6.541694 8.618393 4.844026 5.651886 28 C 4.896415 8.738478 10.580458 3.518798 7.971448 29 C 4.232251 7.544394 9.633645 3.518949 6.944355 30 C 5.093013 8.592695 10.574072 2.595936 8.010793 31 C 6.490432 9.720819 11.705185 1.164516 9.329740 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968418 2.749477 4.169362 9.488190 2.168208 34 H 4.087224 3.319520 3.931689 11.155373 2.198928 35 H 2.835086 5.341511 7.232439 9.379333 2.853728 36 H 4.090546 5.570326 7.055242 11.122222 2.787721 37 H 3.281240 6.433162 8.042277 10.192701 3.519002 38 H 3.805833 1.943884 4.081958 9.750451 1.947738 39 H 5.319158 3.592440 5.007117 11.589977 2.726087 40 H 7.606747 6.137194 5.892876 15.111517 4.740107 41 H 7.619243 5.362332 5.928730 14.056470 4.728937 42 H 6.427205 3.239001 2.155334 12.892547 4.038886 43 H 3.364692 7.402524 8.758942 7.761294 5.882735 44 H 7.114072 2.106050 2.154574 11.863650 5.001801 45 H 4.121911 8.284710 9.902290 5.642984 7.158236 46 H 2.464680 5.824007 7.986028 5.660257 4.879815 47 H 5.861764 9.675671 11.437158 3.502294 8.946345 48 H 4.859370 7.690128 9.841822 3.502637 7.271583 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830301 4.512657 17 C 3.595818 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488145 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852930 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642785 6.244137 4.770302 2.452292 23 C 5.093998 5.107363 2.803640 5.200569 6.560047 24 C 4.962841 5.603380 7.088692 5.365092 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198079 6.732816 8.383651 6.650048 4.749591 27 C 5.245442 5.865458 7.108916 5.409891 4.138223 28 C 7.392308 7.861855 9.489776 7.729418 5.999482 29 C 6.610727 7.130313 8.379850 6.687433 5.526620 30 C 7.577021 8.042888 9.495501 7.752632 6.331795 31 C 8.953959 9.365214 10.796299 9.062239 7.744840 32 H 1.093004 2.828096 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163650 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890056 2.135245 3.685005 4.987908 40 H 5.161689 5.108049 3.433496 5.622496 6.488386 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137993 2.884322 3.975813 6.451919 5.663326 43 H 4.967850 5.528445 7.248787 5.805894 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021397 45 H 6.385712 6.901348 8.648647 6.959673 4.881140 46 H 4.594425 5.280580 6.270760 4.645599 3.732075 47 H 8.330915 8.756739 10.470220 8.705898 6.895193 48 H 7.071353 7.565087 8.629161 7.012028 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871165 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833179 4.349135 6.862217 4.599584 5.043263 22 C 6.704690 7.352600 1.374930 8.057039 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852175 1.474276 9.311259 9.223084 25 C 4.978980 4.408324 7.282291 5.663761 5.153866 26 C 9.169268 9.210803 2.517325 10.538448 10.578885 27 C 8.163127 7.639653 2.491490 9.469038 9.013881 28 C 10.367613 10.208160 3.789811 11.729837 11.589797 29 C 9.485686 8.809742 3.773640 10.775167 10.174510 30 C 10.517384 10.035925 4.287102 11.845268 11.413819 31 C 11.864773 11.255451 5.718507 13.178619 12.624207 32 H 2.750897 3.876256 4.322156 3.984880 4.845093 33 H 4.150763 4.513165 3.659595 5.485802 5.770649 34 H 2.899228 4.129368 4.836610 4.174889 5.123203 35 H 4.565011 3.869972 4.131133 5.585959 5.018161 36 H 3.362845 3.040207 5.372690 4.148721 3.879368 37 H 4.544098 4.663769 4.312590 5.509217 5.608113 38 H 4.045938 2.920623 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831677 7.139719 4.450824 5.403224 43 H 7.626684 8.394308 2.219661 8.967365 9.645773 44 H 5.869244 4.967886 7.983630 6.454357 5.624057 45 H 9.290039 9.599440 2.749769 10.661447 10.941691 46 H 7.407760 6.687159 2.681326 8.668663 8.049188 47 H 11.295227 11.234977 4.663498 12.666211 12.615493 48 H 9.825494 8.892496 4.640289 11.060899 10.224652 21 22 23 24 25 21 C 0.000000 22 C 6.943748 0.000000 23 C 5.130312 8.900368 0.000000 24 C 7.839762 2.544290 9.852858 0.000000 25 C 2.099300 7.726475 5.714977 7.955403 0.000000 26 C 8.875161 3.033593 11.155462 1.407359 9.061661 27 C 8.005787 3.787587 9.819192 1.406742 7.766154 28 C 9.906598 4.420053 12.263449 2.432184 9.876990 29 C 9.132887 4.971545 11.056254 2.432801 8.698260 30 C 10.030214 5.233262 12.225953 2.812984 9.717304 31 C 11.251803 6.640946 13.499044 4.244404 10.786712 32 H 4.990051 4.226806 4.861769 5.705606 6.084205 33 H 3.204177 3.880205 6.150010 4.680586 3.884507 34 H 2.654903 4.680615 5.113580 6.093704 4.152867 35 H 6.456106 4.891784 5.747510 4.941340 6.583142 36 H 6.208144 5.794541 4.340703 6.430784 6.653403 37 H 7.054753 4.629006 5.956886 5.383526 7.647210 38 H 3.701922 5.725664 5.151949 5.657168 3.169139 39 H 4.719679 7.344114 3.376254 7.485188 4.333124 40 H 5.114511 8.551392 2.165327 10.020870 6.413970 41 H 5.820789 9.491719 2.147167 9.899293 5.615323 42 H 1.080709 7.015489 5.214596 8.233775 3.158159 43 H 7.691470 1.079838 9.873626 2.951799 8.542230 44 H 3.144191 8.541928 6.317292 8.514287 1.081201 45 H 9.025781 2.735237 11.396478 2.167969 9.439328 46 H 7.415013 4.055583 8.920471 2.150531 7.071688 47 H 10.751719 5.077398 13.250585 3.414141 10.781580 48 H 9.458846 5.912898 11.210301 3.415039 8.798350 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831111 6.161352 8.101707 7.543623 8.420741 33 H 5.753133 5.001395 6.857090 6.237616 7.073167 34 H 7.117983 6.557250 8.337205 7.862525 8.673860 35 H 6.287020 4.730639 7.231978 5.922376 7.082210 36 H 7.731980 6.402556 8.796789 7.649071 8.767491 37 H 6.554514 5.575728 7.657500 6.834740 7.786497 38 H 6.978247 5.316534 7.832691 6.389669 7.582393 39 H 8.873333 7.093620 9.763104 8.171232 9.456944 40 H 11.189109 10.287425 12.429441 11.621099 12.635043 41 H 11.280720 9.560070 12.219476 10.643712 11.936066 42 H 9.201865 8.560019 10.313863 9.743660 10.567769 43 H 2.922725 4.331397 4.262082 5.333498 5.311484 44 H 9.617328 8.175448 10.319306 8.984309 10.033930 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391512 3.253422 0.000000 34 H 10.035055 2.624603 1.777895 0.000000 35 H 8.327128 3.063754 4.293682 4.776393 0.000000 36 H 10.051183 2.499672 4.737257 4.548961 1.775327 37 H 9.100357 2.477619 4.869489 4.902228 1.773601 38 H 8.749119 4.050800 2.623462 3.475721 3.515340 39 H 10.607607 4.338710 4.556628 4.591119 3.577913 40 H 13.995233 4.506993 6.160087 4.655283 6.451552 41 H 13.084070 5.825243 6.625250 6.122083 5.582200 42 H 11.835782 4.954637 3.585172 2.555092 6.888364 43 H 6.648648 5.159466 4.729087 5.471392 5.943889 44 H 11.004856 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864616 5.936708 7.126559 6.755744 46 H 4.603403 5.596521 4.538618 6.066336 3.864337 47 H 2.682276 8.978473 7.732606 9.167351 8.254009 48 H 2.681948 8.070712 6.738335 8.390531 6.131541 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744477 2.431735 0.000000 40 H 4.945106 6.147862 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468388 7.230285 4.530651 5.379825 4.749975 43 H 6.824720 5.582051 6.726630 8.407054 9.393807 44 H 7.344635 8.397323 3.695712 4.728298 7.239855 45 H 8.044841 6.774755 7.494870 9.373488 11.223215 46 H 5.568634 4.952977 4.426625 6.084783 9.539673 47 H 9.784090 8.576095 8.855109 10.816770 13.327641 48 H 7.891404 7.240254 6.482622 8.148011 11.964935 41 42 43 44 45 41 H 0.000000 42 H 6.270200 0.000000 43 H 10.538548 7.691851 0.000000 44 H 5.900398 4.174195 9.359141 0.000000 45 H 11.714868 9.230507 2.256946 10.077034 0.000000 46 H 8.548120 8.031577 4.806127 7.457772 4.302994 47 H 13.267247 11.111876 4.707954 11.229714 2.452758 48 H 10.590169 10.157946 6.355354 8.966810 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1364864536 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 365 228. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.76D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000700 -0.000003394 -0.000002410 2 9 0.000000448 -0.000002926 -0.000000803 3 9 -0.000000076 0.000000860 -0.000000221 4 8 -0.000000255 0.000001588 0.000000651 5 7 -0.000000214 -0.000001314 0.000003293 6 7 0.000000215 -0.000000082 -0.000001543 7 7 -0.000000517 0.000000266 0.000004264 8 7 -0.000000477 -0.000001510 0.000005903 9 7 -0.000000421 0.000003533 0.000000021 10 6 -0.000000015 -0.000000042 0.000000099 11 6 0.000000269 -0.000000516 -0.000001897 12 6 0.000000031 -0.000001588 0.000001446 13 6 -0.000000017 0.000000170 -0.000000004 14 6 0.000000209 0.000001121 -0.000003197 15 6 0.000000347 -0.000001137 -0.000001819 16 6 0.000000199 -0.000001242 -0.000000454 17 6 -0.000000273 0.000001868 0.000000371 18 6 0.000000293 -0.000001093 -0.000001631 19 6 0.000000178 -0.000001066 -0.000000532 20 6 -0.000000299 0.000002113 0.000000301 21 6 -0.000000126 -0.000002375 0.000004262 22 6 0.000000582 -0.000002849 -0.000002141 23 6 -0.000000056 0.000000631 -0.000000147 24 6 0.000000146 -0.000000105 -0.000001323 25 6 -0.000000639 0.000000067 0.000005687 26 6 0.000000326 -0.000000963 -0.000001508 27 6 -0.000000116 0.000001747 -0.000000783 28 6 0.000000147 -0.000000016 -0.000001277 29 6 -0.000000200 0.000002679 -0.000000359 30 6 -0.000000122 0.000001794 -0.000000626 31 6 -0.000000437 0.000002718 -0.000000213 32 1 0.000000462 -0.000001653 -0.000002340 33 1 0.000000047 -0.000001686 0.000001582 34 1 0.000000250 -0.000002935 0.000001015 35 1 0.000000022 0.000002284 -0.000002749 36 1 0.000000164 0.000001548 -0.000003263 37 1 0.000000414 0.000000733 -0.000004563 38 1 -0.000000434 0.000001639 0.000001989 39 1 -0.000000449 0.000003001 0.000000706 40 1 0.000000372 -0.000002212 -0.000000883 41 1 -0.000000487 0.000003426 0.000000592 42 1 0.000000014 -0.000003667 0.000003902 43 1 0.000000739 -0.000003876 -0.000002360 44 1 -0.000000890 0.000001090 0.000006794 45 1 0.000000489 -0.000002399 -0.000001930 46 1 -0.000000249 0.000002417 -0.000000602 47 1 0.000000222 -0.000000740 -0.000001337 48 1 -0.000000517 0.000004090 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006794 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000121 RMS 0.000000019 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -1.27D-11 DEPred=-3.89D-12 R= 3.27D+00 Trust test= 3.27D+00 RLast= 4.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-6.78939123D-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: 0.47140 0.52860 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 -0.00000 0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 -0.00000 0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 0.00000 -0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 -0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 0.00000 -0.00000 0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 -0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 -0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 0.00000 -0.00000 1.55801 A2 1.87548 -0.00000 -0.00000 0.00000 -0.00000 1.87548 A3 2.10133 0.00000 0.00000 -0.00000 0.00000 2.10133 A4 1.90669 -0.00000 -0.00000 0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 0.00000 -0.00000 1.96251 A7 1.79293 0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 -0.00000 -0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 -0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 -0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 0.00000 0.00000 1.94566 A16 1.97983 0.00000 -0.00000 0.00000 -0.00000 1.97983 A17 1.85171 0.00000 -0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 0.00000 -0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 -0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 -0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 0.00000 0.00000 -0.00000 0.00000 1.88910 A23 1.87306 0.00000 -0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 -0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 0.00000 0.00000 0.00000 0.00000 2.14551 A28 2.11001 0.00000 -0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 -0.00000 -0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 -0.00000 0.00000 -0.00000 1.92887 A31 1.93231 0.00000 0.00000 -0.00000 0.00000 1.93231 A32 1.91783 -0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A34 1.89551 0.00000 -0.00000 0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 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0.00000 0.00000 1.92913 A55 2.14359 -0.00000 -0.00000 0.00000 0.00000 2.14359 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 0.00000 -0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 0.00000 0.00000 0.00000 0.00000 2.10392 A59 2.25221 -0.00000 -0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 -0.00000 -0.00000 0.00000 0.00000 2.06865 A61 2.08414 -0.00000 -0.00000 0.00000 -0.00000 2.08414 A62 2.13039 0.00000 0.00000 -0.00000 0.00000 2.13039 A63 2.12470 -0.00000 -0.00000 -0.00000 -0.00000 2.12470 A64 2.08916 0.00000 0.00000 -0.00000 0.00000 2.08916 A65 2.06932 -0.00000 0.00000 0.00000 0.00000 2.06932 A66 2.00289 -0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 0.00000 -0.00000 0.00000 0.00000 2.12317 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 -0.00000 -0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 -0.00000 -0.00000 0.00000 -0.00000 2.10106 A71 2.07085 0.00000 0.00000 -0.00000 0.00000 2.07085 A72 2.11165 -0.00000 -0.00000 -0.00000 -0.00000 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-3.14075 D115 3.14018 -0.00000 -0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.384202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778955 2.571630 2 9 0 -3.577953 -1.141544 1.742130 3 9 0 -7.049221 -1.128227 -1.422040 4 8 0 -0.882561 0.275596 -1.278991 5 7 0 -2.123232 2.064600 0.713506 6 7 0 1.551770 -1.020308 0.239902 7 7 0 -1.800108 2.771373 -0.406060 8 7 0 -3.448409 3.818606 0.736241 9 7 0 8.669041 0.995215 -1.657411 10 6 0 -1.573942 -0.217073 -0.145677 11 6 0 -0.893068 -1.575050 0.259506 12 6 0 -1.444159 0.809580 1.015626 13 6 0 -3.058589 -0.466742 -0.481634 14 6 0 -0.817742 -2.545977 -0.933353 15 6 0 0.480080 -1.401024 0.869799 16 6 0 -3.987632 -0.912021 0.464213 17 6 0 -3.547642 -0.258101 -1.777351 18 6 0 2.666313 -0.991901 1.061874 19 6 0 -5.326998 -1.141934 0.182975 20 6 0 -4.884460 -0.474657 -2.111954 21 6 0 -3.106114 2.705547 1.374920 22 6 0 2.426610 -1.372696 2.361093 23 6 0 -5.751805 -0.913174 -1.120132 24 6 0 3.961480 -0.571614 0.496729 25 6 0 -2.626084 3.808184 -0.345785 26 6 0 5.140289 -0.573704 1.265536 27 6 0 4.034181 -0.154750 -0.844861 28 6 0 6.350452 -0.172416 0.718030 29 6 0 5.239586 0.248512 -1.403892 30 6 0 6.409270 0.242991 -0.624709 31 6 0 7.655328 0.657647 -1.194239 32 1 0 -1.532357 -2.017114 1.027976 33 1 0 -0.385854 1.023952 1.176984 34 1 0 -1.875806 0.421020 1.936870 35 1 0 -0.169071 -2.144305 -1.712801 36 1 0 -1.810875 -2.717456 -1.355364 37 1 0 -0.414374 -3.507614 -0.605156 38 1 0 -1.073542 1.232837 -1.346110 39 1 0 -2.850973 0.076245 -2.536222 40 1 0 -6.007231 -1.485319 0.952559 41 1 0 -5.250233 -0.309625 -3.118751 42 1 0 -3.528028 2.336144 2.298750 43 1 0 3.116161 -1.435528 3.189720 44 1 0 -2.627412 4.577376 -1.105612 45 1 0 5.118934 -0.893799 2.301330 46 1 0 3.130210 -0.150745 -1.441477 47 1 0 7.251154 -0.179563 1.321775 48 1 0 5.281585 0.568327 -2.439314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664944 4.289592 6.326047 0.000000 5 N 5.154151 3.667920 6.246604 2.951244 0.000000 6 N 2.575284 5.346536 8.760750 3.148392 4.821472 7 N 6.012487 4.804829 6.617574 2.798715 1.362852 8 N 7.242308 5.062774 6.488080 4.816394 2.198442 9 N 9.384058 12.888425 15.862792 9.586145 11.101261 10 C 3.910517 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741711 2.981236 6.412023 2.421941 1.458592 13 C 5.065700 2.381224 4.152959 2.433504 2.951431 14 C 3.921367 4.092604 6.409381 2.843404 5.066939 15 C 1.766359 4.158837 7.875108 3.047154 4.337305 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310492 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282993 10.028959 4.436295 5.692390 19 C 6.574145 2.343102 2.354211 4.888738 4.563709 20 C 7.453143 4.123792 2.364176 4.155947 4.696321 21 C 6.043635 3.893274 6.170000 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188227 5.935538 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662826 11.190488 5.228354 6.634783 25 C 7.157119 5.455754 6.714955 4.048446 2.101200 26 C 4.722808 8.749705 12.494587 6.593228 7.747524 27 C 5.000042 8.100054 11.141032 4.954596 6.728132 28 C 6.100674 10.028022 13.603114 7.517000 8.763994 29 C 6.319860 9.464603 12.365699 6.123481 7.873541 30 C 6.794617 10.356809 13.551640 7.321199 8.826815 31 C 8.221954 11.749296 14.814351 8.546853 10.061771 32 H 2.777720 2.336901 6.101515 3.316753 4.136231 33 H 3.335407 3.898495 7.469087 2.615065 2.077556 34 H 3.494954 2.318800 6.359769 3.368894 2.063781 35 H 4.400184 4.956063 6.960849 2.559918 5.236467 36 H 4.789079 3.898786 5.474519 3.134639 5.219755 37 H 3.803982 4.595245 7.095771 3.871167 5.975670 38 H 5.272424 4.631090 6.425662 0.978411 2.456766 39 H 6.527212 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952765 3.522305 6.184250 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235953 6.770064 44 H 8.088942 6.459041 7.225401 4.645414 3.142838 45 H 4.451577 8.718367 12.727232 7.085488 7.982624 46 H 4.934781 7.491094 10.226273 4.038626 6.095110 47 H 6.796705 10.879874 14.592094 8.551519 9.658435 48 H 7.142981 9.944826 12.488471 6.279231 8.185989 6 7 8 9 10 6 N 0.000000 7 N 5.101882 0.000000 8 N 6.975904 2.262398 0.000000 9 N 7.636602 10.692227 12.670190 0.000000 10 C 3.250221 3.008283 4.536311 10.424668 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595251 2.448781 3.626198 10.462142 1.555470 13 C 4.699198 3.474892 4.472068 11.876745 1.542523 14 C 3.052667 5.432982 7.086316 10.152012 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544999 4.371502 4.769025 12.974214 2.584728 17 C 5.536630 3.756598 4.790358 12.281390 2.561159 18 C 1.385154 6.022125 7.786966 6.883015 4.476416 19 C 6.880079 5.300933 5.333119 14.277379 3.879280 20 C 6.874155 4.791661 5.348511 13.640547 3.859031 21 C 6.071750 2.209496 1.328148 12.279029 3.633383 22 C 2.321416 6.534187 8.006598 7.792517 4.860430 23 C 7.429898 5.449926 5.580456 14.556491 4.346108 24 C 2.464547 6.722090 8.616140 5.408919 5.583841 25 C 6.411850 1.326968 1.359084 11.713796 4.165302 26 C 3.758836 7.883710 9.661174 4.843265 6.870197 27 C 2.843988 6.541688 8.618387 4.844026 5.651884 28 C 4.896415 8.738484 10.580466 3.518798 7.971450 29 C 4.232251 7.544389 9.633639 3.518949 6.944353 30 C 5.093013 8.592695 10.574074 2.595936 8.010793 31 C 6.490432 9.720820 11.705187 1.164516 9.329740 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968419 2.749477 4.169363 9.488191 2.168208 34 H 4.087224 3.319520 3.931689 11.155374 2.198928 35 H 2.835086 5.341512 7.232439 9.379333 2.853728 36 H 4.090546 5.570327 7.055241 11.122222 2.787722 37 H 3.281240 6.433162 8.042276 10.192700 3.519002 38 H 3.805833 1.943884 4.081958 9.750451 1.947738 39 H 5.319158 3.592440 5.007117 11.589976 2.726087 40 H 7.606747 6.137194 5.892875 15.111517 4.740107 41 H 7.619243 5.362332 5.928729 14.056469 4.728937 42 H 6.427206 3.239001 2.155334 12.892549 4.038885 43 H 3.364692 7.402524 8.758942 7.761294 5.882735 44 H 7.114073 2.106050 2.154574 11.863651 5.001801 45 H 4.121911 8.284721 9.902305 5.642984 7.158239 46 H 2.464680 5.823994 7.986015 5.660257 4.879810 47 H 5.861764 9.675680 11.437170 3.502294 8.946348 48 H 4.859370 7.690118 9.841812 3.502637 7.271580 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830301 4.512658 17 C 3.595818 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488146 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852929 5.853291 20 C 4.771362 4.823556 2.447817 4.713561 6.207036 21 C 4.946234 2.546739 3.675931 6.176024 5.475387 22 C 3.934193 4.642786 6.244138 4.770301 2.452292 23 C 5.093998 5.107363 2.803640 5.200569 6.560047 24 C 4.962841 5.603382 7.088692 5.365091 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198079 6.732821 8.383653 6.650045 4.749590 27 C 5.245442 5.865454 7.108914 5.409894 4.138223 28 C 7.392307 7.861860 9.489777 7.729415 5.999481 29 C 6.610727 7.130309 8.379848 6.687436 5.526620 30 C 7.577021 8.042889 9.495501 7.752632 6.331795 31 C 8.953959 9.365215 10.796299 9.062239 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593206 34 H 2.786327 1.089031 2.834829 4.261543 3.163651 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791605 3.890056 2.135245 3.685006 4.987908 40 H 5.161689 5.108049 3.433496 5.622495 6.488387 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137993 2.884322 3.975812 6.451918 5.663326 43 H 4.967850 5.528445 7.248787 5.805895 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021397 45 H 6.385711 6.901357 8.648650 6.959668 4.881139 46 H 4.594426 5.280571 6.270756 4.645605 3.732075 47 H 8.330915 8.756746 10.470222 8.705894 6.895193 48 H 7.071353 7.565081 8.629159 7.012032 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349134 6.862218 4.599584 5.043263 22 C 6.704690 7.352600 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852175 1.474276 9.311259 9.223084 25 C 4.978980 4.408324 7.282292 5.663761 5.153866 26 C 9.169270 9.210804 2.517325 10.538450 10.578886 27 C 8.163126 7.639651 2.491490 9.469037 9.013879 28 C 10.367614 10.208161 3.789811 11.729838 11.589797 29 C 9.485684 8.809740 3.773640 10.775166 10.174509 30 C 10.517384 10.035924 4.287102 11.845268 11.413818 31 C 11.864773 11.255450 5.718507 13.178619 12.624206 32 H 2.750897 3.876256 4.322156 3.984881 4.845093 33 H 4.150763 4.513165 3.659596 5.485802 5.770649 34 H 2.899228 4.129368 4.836611 4.174889 5.123203 35 H 4.565011 3.869971 4.131133 5.585958 5.018161 36 H 3.362844 3.040207 5.372689 4.148720 3.879368 37 H 4.544098 4.663769 4.312590 5.509217 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758635 4.831676 7.139721 4.450823 5.403223 43 H 7.626685 8.394308 2.219661 8.967366 9.645773 44 H 5.869244 4.967886 7.983631 6.454357 5.624058 45 H 9.290042 9.599443 2.749768 10.661449 10.941693 46 H 7.407757 6.687155 2.681326 8.668660 8.049185 47 H 11.295230 11.234979 4.663498 12.666213 12.615494 48 H 9.825492 8.892493 4.640289 11.060897 10.224649 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130312 8.900368 0.000000 24 C 7.839764 2.544290 9.852858 0.000000 25 C 2.099300 7.726475 5.714977 7.955404 0.000000 26 C 8.875169 3.033593 11.155463 1.407359 9.061669 27 C 8.005782 3.787587 9.819191 1.406742 7.766148 28 C 9.906605 4.420053 12.263450 2.432184 9.876997 29 C 9.132882 4.971545 11.056252 2.432801 8.698254 30 C 10.030216 5.233262 12.225952 2.812984 9.717305 31 C 11.251805 6.640946 13.499044 4.244404 10.786713 32 H 4.990051 4.226806 4.861769 5.705606 6.084205 33 H 3.204178 3.880205 6.150010 4.680587 3.884507 34 H 2.654903 4.680616 5.113580 6.093705 4.152867 35 H 6.456106 4.891784 5.747509 4.941339 6.583142 36 H 6.208144 5.794541 4.340702 6.430783 6.653404 37 H 7.054752 4.629006 5.956886 5.383525 7.647210 38 H 3.701922 5.725663 5.151949 5.657168 3.169139 39 H 4.719678 7.344114 3.376254 7.485187 4.333123 40 H 5.114511 8.551393 2.165327 10.020870 6.413971 41 H 5.820789 9.491719 2.147167 9.899292 5.615322 42 H 1.080709 7.015490 5.214595 8.233777 3.158159 43 H 7.691470 1.079838 9.873626 2.951798 8.542230 44 H 3.144191 8.541928 6.317292 8.514288 1.081201 45 H 9.025794 2.735237 11.396480 2.167969 9.439341 46 H 7.415001 4.055583 8.920468 2.150531 7.071674 47 H 10.751730 5.077398 13.250586 3.414141 10.781591 48 H 9.458837 5.912898 11.210298 3.415039 8.798339 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753139 5.001391 6.857096 6.237612 7.073168 34 H 7.117988 6.557247 8.337210 7.862522 8.673861 35 H 6.287017 4.730642 7.231975 5.922378 7.082210 36 H 7.731977 6.402559 8.796787 7.649073 8.767491 37 H 6.554509 5.575733 7.657496 6.834744 7.786497 38 H 6.978251 5.316529 7.832694 6.389665 7.582393 39 H 8.873334 7.093617 9.763105 8.171229 9.456944 40 H 11.189110 10.287423 12.429443 11.621098 12.635043 41 H 11.280720 9.560068 12.219477 10.643710 11.936065 42 H 9.201873 8.560015 10.313870 9.743656 10.567771 43 H 2.922725 4.331397 4.262082 5.333497 5.311484 44 H 9.617336 8.175441 10.319314 8.984303 10.033931 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391513 3.253422 0.000000 34 H 10.035056 2.624603 1.777895 0.000000 35 H 8.327128 3.063754 4.293682 4.776393 0.000000 36 H 10.051183 2.499672 4.737257 4.548961 1.775327 37 H 9.100357 2.477619 4.869489 4.902228 1.773601 38 H 8.749119 4.050800 2.623461 3.475721 3.515341 39 H 10.607606 4.338711 4.556628 4.591119 3.577913 40 H 13.995233 4.506994 6.160087 4.655283 6.451551 41 H 13.084069 5.825244 6.625250 6.122083 5.582199 42 H 11.835784 4.954637 3.585173 2.555092 6.888364 43 H 6.648647 5.159466 4.729087 5.471393 5.943889 44 H 11.004857 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864615 5.936718 7.126568 6.755739 46 H 4.603403 5.596522 4.538608 6.066328 3.864343 47 H 2.682276 8.978472 7.732614 9.167357 8.254005 48 H 2.681948 8.070713 6.738329 8.390526 6.131545 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843077 0.000000 39 H 3.206399 4.744478 2.431735 0.000000 40 H 4.945105 6.147861 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468387 7.230285 4.530650 5.379824 4.749974 43 H 6.824720 5.582051 6.726629 8.407054 9.393808 44 H 7.344636 8.397324 3.695712 4.728299 7.239855 45 H 8.044836 6.774746 7.494876 9.373490 11.223218 46 H 5.568639 4.952986 4.426616 6.084779 9.539671 47 H 9.784086 8.576089 8.855114 10.816772 13.327643 48 H 7.891407 7.240261 6.482616 8.148008 11.964933 41 42 43 44 45 41 H 0.000000 42 H 6.270199 0.000000 43 H 10.538548 7.691852 0.000000 44 H 5.900398 4.174195 9.359141 0.000000 45 H 11.714869 9.230520 2.256947 10.077048 0.000000 46 H 8.548117 8.031566 4.806127 7.457757 4.302994 47 H 13.267248 11.111887 4.707954 11.229726 2.452758 48 H 10.590166 10.157938 6.355354 8.966798 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1364755968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2293. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2798 2549. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2099. Iteration 1 A^-1*A deviation from orthogonality is 3.39D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000679 -0.000003400 -0.000002413 2 9 0.000000445 -0.000002917 -0.000000845 3 9 -0.000000095 0.000000854 -0.000000226 4 8 -0.000000252 0.000001598 0.000000632 5 7 -0.000000133 -0.000001368 0.000003247 6 7 0.000000220 -0.000000102 -0.000001516 7 7 -0.000000564 0.000000254 0.000004282 8 7 -0.000000447 -0.000001439 0.000005787 9 7 -0.000000456 0.000003527 0.000000034 10 6 -0.000000017 -0.000000050 0.000000124 11 6 0.000000269 -0.000000506 -0.000001855 12 6 0.000000007 -0.000001556 0.000001466 13 6 -0.000000058 0.000000165 -0.000000007 14 6 0.000000210 0.000001117 -0.000003194 15 6 0.000000343 -0.000001133 -0.000001840 16 6 0.000000212 -0.000001250 -0.000000426 17 6 -0.000000264 0.000001861 0.000000380 18 6 0.000000289 -0.000001067 -0.000001654 19 6 0.000000209 -0.000001063 -0.000000518 20 6 -0.000000282 0.000002120 0.000000298 21 6 -0.000000122 -0.000002406 0.000004293 22 6 0.000000594 -0.000002857 -0.000002162 23 6 -0.000000053 0.000000642 -0.000000146 24 6 0.000000104 -0.000000106 -0.000001338 25 6 -0.000000665 0.000000075 0.000005749 26 6 0.000000335 -0.000000964 -0.000001499 27 6 -0.000000113 0.000001748 -0.000000790 28 6 0.000000161 -0.000000020 -0.000001237 29 6 -0.000000250 0.000002668 -0.000000370 30 6 -0.000000195 0.000001775 -0.000000597 31 6 -0.000000299 0.000002754 -0.000000268 32 1 0.000000459 -0.000001645 -0.000002354 33 1 0.000000035 -0.000001683 0.000001580 34 1 0.000000252 -0.000002934 0.000001013 35 1 0.000000029 0.000002287 -0.000002761 36 1 0.000000161 0.000001549 -0.000003262 37 1 0.000000414 0.000000737 -0.000004563 38 1 -0.000000421 0.000001645 0.000001979 39 1 -0.000000454 0.000002995 0.000000709 40 1 0.000000367 -0.000002212 -0.000000882 41 1 -0.000000491 0.000003428 0.000000585 42 1 -0.000000001 -0.000003680 0.000003936 43 1 0.000000742 -0.000003883 -0.000002342 44 1 -0.000000886 0.000001066 0.000006808 45 1 0.000000500 -0.000002383 -0.000001924 46 1 -0.000000233 0.000002404 -0.000000598 47 1 0.000000226 -0.000000726 -0.000001332 48 1 -0.000000509 0.000004082 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006808 RMS 0.000001849 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 0.000000015 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 5.91D-12 DEPred=-2.38D-12 R=-2.48D+00 Trust test=-2.48D+00 RLast= 2.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.44375079D-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= 4.65262805D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 -0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 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0.00000 2.10392 A59 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 0.00000 0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 -0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08916 0.00000 0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 -0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 -0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A74 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A75 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.09768 -0.00000 0.00000 -0.00000 -0.00000 2.09768 A77 2.09285 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0.00000 0.00000 -0.00728 D85 -0.00041 -0.00000 0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D87 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D88 -0.00011 -0.00000 0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09579 -0.00000 0.00000 0.00000 0.00000 -3.09578 D90 0.04631 0.00000 0.00000 0.00000 0.00000 0.04631 D91 0.04692 0.00000 0.00000 0.00000 0.00000 0.04692 D92 -3.09417 0.00000 0.00000 0.00000 0.00000 -3.09416 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 0.00000 0.00000 0.00171 D95 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 0.00000 0.00000 -3.14003 D97 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 D98 -0.00206 -0.00000 0.00000 -0.00000 -0.00000 -0.00206 D99 -0.00195 -0.00000 0.00000 -0.00000 -0.00000 -0.00195 D100 3.13818 -0.00000 0.00000 -0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 0.00000 0.00000 0.00000 -3.13941 D102 0.00553 0.00000 0.00000 0.00000 0.00000 0.00553 D103 0.00168 0.00000 0.00000 0.00000 0.00000 0.00168 D104 -3.13656 -0.00000 0.00000 0.00000 0.00000 -3.13656 D105 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D107 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 -0.00000 -0.00000 -0.00101 D110 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D111 3.13730 0.00000 0.00000 -0.00000 -0.00000 3.13730 D112 -0.00266 0.00000 0.00000 -0.00000 -0.00000 -0.00266 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D115 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 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=-2.034027D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778961 2.571629 2 9 0 -3.577953 -1.141541 1.742132 3 9 0 -7.049223 -1.128225 -1.422036 4 8 0 -0.882561 0.275592 -1.278993 5 7 0 -2.123228 2.064600 0.713503 6 7 0 1.551769 -1.020309 0.239903 7 7 0 -1.800105 2.771371 -0.406065 8 7 0 -3.448402 3.818609 0.736236 9 7 0 8.669037 0.995226 -1.657408 10 6 0 -1.573942 -0.217075 -0.145678 11 6 0 -0.893068 -1.575052 0.259507 12 6 0 -1.444157 0.809579 1.015624 13 6 0 -3.058589 -0.466743 -0.481634 14 6 0 -0.817743 -2.545980 -0.933352 15 6 0 0.480080 -1.401027 0.869800 16 6 0 -3.987632 -0.912020 0.464215 17 6 0 -3.547643 -0.258103 -1.777351 18 6 0 2.666312 -0.991904 1.061874 19 6 0 -5.326999 -1.141932 0.182978 20 6 0 -4.884461 -0.474658 -2.111952 21 6 0 -3.106109 2.705550 1.374916 22 6 0 2.426610 -1.372701 2.361092 23 6 0 -5.751806 -0.913173 -1.120129 24 6 0 3.961479 -0.571614 0.496730 25 6 0 -2.626078 3.808183 -0.345791 26 6 0 5.140289 -0.573710 1.265534 27 6 0 4.034178 -0.154742 -0.844858 28 6 0 6.350452 -0.172419 0.718029 29 6 0 5.239582 0.248522 -1.403888 30 6 0 6.409267 0.242997 -0.624707 31 6 0 7.655325 0.657655 -1.194236 32 1 0 -1.532358 -2.017115 1.027977 33 1 0 -0.385852 1.023950 1.176981 34 1 0 -1.875804 0.421021 1.936868 35 1 0 -0.169072 -2.144309 -1.712800 36 1 0 -1.810877 -2.717458 -1.355363 37 1 0 -0.414377 -3.507617 -0.605154 38 1 0 -1.073541 1.232833 -1.346113 39 1 0 -2.850974 0.076241 -2.536223 40 1 0 -6.007231 -1.485314 0.952563 41 1 0 -5.250235 -0.309628 -3.118749 42 1 0 -3.528023 2.336149 2.298747 43 1 0 3.116161 -1.435535 3.189719 44 1 0 -2.627405 4.577374 -1.105619 45 1 0 5.118936 -0.893812 2.301327 46 1 0 3.130206 -0.150733 -1.441473 47 1 0 7.251154 -0.179570 1.321773 48 1 0 5.281580 0.568344 -2.439308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664946 4.289592 6.326047 0.000000 5 N 5.154155 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346535 8.760750 3.148392 4.821469 7 N 6.012490 4.804829 6.617574 2.798714 1.362852 8 N 7.242312 5.062776 6.488082 4.816394 2.198443 9 N 9.384058 12.888422 15.862791 9.586142 11.101251 10 C 3.910519 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741714 2.981236 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921366 4.092605 6.409382 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521138 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282992 10.028959 4.436295 5.692387 19 C 6.574146 2.343101 2.354211 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043639 3.893276 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188228 5.935539 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662824 11.190488 5.228353 6.634778 25 C 7.157123 5.455755 6.714956 4.048446 2.101200 26 C 4.722808 8.749704 12.494587 6.593229 7.747522 27 C 5.000042 8.100051 11.141031 4.954593 6.728121 28 C 6.100674 10.028021 13.603114 7.517000 8.763990 29 C 6.319860 9.464600 12.365698 6.123477 7.873529 30 C 6.794617 10.356806 13.551639 7.321197 8.826807 31 C 8.221954 11.749293 14.814350 8.546850 10.061762 32 H 2.777720 2.336901 6.101515 3.316753 4.136232 33 H 3.335410 3.898494 7.469087 2.615066 2.077556 34 H 3.494958 2.318800 6.359769 3.368894 2.063781 35 H 4.400183 4.956064 6.960851 2.559918 5.236467 36 H 4.789078 3.898788 5.474520 3.134638 5.219755 37 H 3.803979 4.595246 7.095772 3.871166 5.975670 38 H 5.272426 4.631090 6.425662 0.978411 2.456765 39 H 6.527213 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952768 3.522307 6.184251 4.903528 2.135459 43 H 2.455541 6.855151 11.166815 6.235954 6.770066 44 H 8.088946 6.459042 7.225403 4.645413 3.142838 45 H 4.451577 8.718368 12.727233 7.085490 7.982626 46 H 4.934781 7.491090 10.226271 4.038620 6.095096 47 H 6.796705 10.879874 14.592094 8.551520 9.658434 48 H 7.142981 9.944821 12.488470 6.279225 8.185975 6 7 8 9 10 6 N 0.000000 7 N 5.101879 0.000000 8 N 6.975900 2.262398 0.000000 9 N 7.636601 10.692216 12.670176 0.000000 10 C 3.250219 3.008282 4.536311 10.424665 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595248 2.448781 3.626198 10.462135 1.555470 13 C 4.699197 3.474893 4.472069 11.876743 1.542523 14 C 3.052669 5.432982 7.086316 10.152015 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544998 4.371503 4.769026 12.974211 2.584728 17 C 5.536630 3.756598 4.790360 12.281389 2.561159 18 C 1.385154 6.022123 7.786963 6.883015 4.476415 19 C 6.880079 5.300934 5.333121 14.277377 3.879280 20 C 6.874155 4.791661 5.348512 13.640546 3.859031 21 C 6.071747 2.209496 1.328148 12.279017 3.633384 22 C 2.321416 6.534188 8.006599 7.792517 4.860430 23 C 7.429898 5.449926 5.580459 14.556490 4.346108 24 C 2.464546 6.722086 8.616134 5.408919 5.583840 25 C 6.411847 1.326968 1.359084 11.713782 4.165302 26 C 3.758836 7.883709 9.661171 4.843265 6.870197 27 C 2.843988 6.541676 8.618375 4.844026 5.651880 28 C 4.896415 8.738481 10.580461 3.518798 7.971449 29 C 4.232251 7.544376 9.633625 3.518949 6.944349 30 C 5.093013 8.592687 10.574063 2.595936 8.010790 31 C 6.490432 9.720810 11.705174 1.164516 9.329737 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968415 2.749477 4.169362 9.488183 2.168208 34 H 4.087222 3.319520 3.931690 11.155367 2.198928 35 H 2.835087 5.341511 7.232439 9.379335 2.853728 36 H 4.090547 5.570326 7.055242 11.122224 2.787721 37 H 3.281242 6.433162 8.042277 10.192705 3.519002 38 H 3.805831 1.943884 4.081958 9.750446 1.947738 39 H 5.319158 3.592440 5.007118 11.589974 2.726087 40 H 7.606747 6.137195 5.892877 15.111515 4.740107 41 H 7.619243 5.362332 5.928731 14.056468 4.728937 42 H 6.427203 3.239001 2.155334 12.892537 4.038886 43 H 3.364692 7.402526 8.758943 7.761294 5.882736 44 H 7.114069 2.106050 2.154574 11.863637 5.001801 45 H 4.121911 8.284724 9.902307 5.642984 7.158241 46 H 2.464680 5.823978 7.985999 5.660257 4.879804 47 H 5.861764 9.675679 11.437167 3.502294 8.946348 48 H 4.859370 7.690101 9.841793 3.502637 7.271575 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830302 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488144 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852930 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642787 6.244138 4.770301 2.452292 23 C 5.093998 5.107363 2.803640 5.200570 6.560047 24 C 4.962841 5.603378 7.088692 5.365093 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198079 6.732820 8.383653 6.650045 4.749590 27 C 5.245442 5.865446 7.108911 5.409897 4.138223 28 C 7.392307 7.861857 9.489777 7.729416 5.999481 29 C 6.610727 7.130301 8.379845 6.687439 5.526620 30 C 7.577021 8.042883 9.495499 7.752634 6.331795 31 C 8.953958 9.365208 10.796296 9.062241 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163650 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890056 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622497 6.488386 41 H 5.656749 5.729912 3.432546 5.424409 7.066554 42 H 5.137994 2.884323 3.975813 6.451919 5.663326 43 H 4.967850 5.528447 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385711 6.901359 8.648651 6.959667 4.881139 46 H 4.594426 5.280560 6.270752 4.645610 3.732075 47 H 8.330915 8.756745 10.470222 8.705894 6.895193 48 H 7.071353 7.565070 8.629155 7.012037 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871165 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349135 6.862215 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852175 1.474276 9.311258 9.223084 25 C 4.978981 4.408325 7.282290 5.663763 5.153867 26 C 9.169270 9.210805 2.517325 10.538450 10.578886 27 C 8.163123 7.639649 2.491490 9.469035 9.013878 28 C 10.367613 10.208161 3.789811 11.729838 11.589797 29 C 9.485681 8.809738 3.773640 10.775164 10.174507 30 C 10.517382 10.035923 4.287102 11.845266 11.413817 31 C 11.864770 11.255448 5.718507 13.178617 12.624205 32 H 2.750897 3.876256 4.322156 3.984880 4.845093 33 H 4.150763 4.513165 3.659593 5.485802 5.770649 34 H 2.899228 4.129367 4.836610 4.174889 5.123203 35 H 4.565012 3.869972 4.131133 5.585960 5.018162 36 H 3.362846 3.040207 5.372690 4.148721 3.879368 37 H 4.544098 4.663769 4.312591 5.509218 5.608113 38 H 4.045938 2.920623 4.973365 5.105834 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831677 7.139718 4.450825 5.403224 43 H 7.626685 8.394308 2.219661 8.967366 9.645774 44 H 5.869245 4.967887 7.983628 6.454359 5.624059 45 H 9.290042 9.599444 2.749768 10.661450 10.941694 46 H 7.407754 6.687152 2.681326 8.668658 8.049183 47 H 11.295229 11.234979 4.663498 12.666212 12.615495 48 H 9.825488 8.892490 4.640288 11.060894 10.224647 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839759 2.544290 9.852858 0.000000 25 C 2.099300 7.726476 5.714978 7.955399 0.000000 26 C 8.875167 3.033593 11.155463 1.407359 9.061667 27 C 8.005771 3.787587 9.819189 1.406742 7.766135 28 C 9.906601 4.420053 12.263449 2.432184 9.876993 29 C 9.132869 4.971545 11.056251 2.432801 8.698239 30 C 10.030206 5.233262 12.225951 2.812984 9.717294 31 C 11.251794 6.640946 13.499043 4.244404 10.786701 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880206 6.150010 4.680583 3.884507 34 H 2.654903 4.680617 5.113580 6.093702 4.152868 35 H 6.456106 4.891783 5.747511 4.941340 6.583142 36 H 6.208145 5.794541 4.340703 6.430784 6.653404 37 H 7.054753 4.629005 5.956887 5.383528 7.647210 38 H 3.701922 5.725665 5.151949 5.657166 3.169139 39 H 4.719679 7.344114 3.376254 7.485187 4.333124 40 H 5.114512 8.551392 2.165327 10.020869 6.413972 41 H 5.820790 9.491719 2.147166 9.899293 5.615324 42 H 1.080709 7.015490 5.214597 8.233771 3.158159 43 H 7.691471 1.079838 9.873626 2.951798 8.542231 44 H 3.144191 8.541929 6.317293 8.514282 1.081201 45 H 9.025796 2.735238 11.396480 2.167969 9.439344 46 H 7.414986 4.055583 8.920466 2.150531 7.071658 47 H 10.751727 5.077398 13.250587 3.414141 10.781589 48 H 9.458820 5.912897 11.210296 3.415039 8.798319 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753138 5.001381 6.857093 6.237603 7.073161 34 H 7.117987 6.557240 8.337207 7.862515 8.673855 35 H 6.287016 4.730646 7.231976 5.922382 7.082212 36 H 7.731977 6.402562 8.796787 7.649077 8.767492 37 H 6.554510 5.575739 7.657497 6.834750 7.786501 38 H 6.978251 5.316523 7.832693 6.389658 7.582389 39 H 8.873335 7.093616 9.763105 8.171228 9.456943 40 H 11.189110 10.287421 12.429442 11.621096 12.635041 41 H 11.280721 9.560068 12.219477 10.643709 11.936064 42 H 9.201871 8.560004 10.313866 9.743644 10.567762 43 H 2.922725 4.331397 4.262083 5.333497 5.311484 44 H 9.617334 8.175427 10.319309 8.984287 10.033920 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391505 3.253422 0.000000 34 H 10.035050 2.624604 1.777895 0.000000 35 H 8.327130 3.063754 4.293681 4.776393 0.000000 36 H 10.051185 2.499672 4.737256 4.548961 1.775327 37 H 9.100362 2.477619 4.869489 4.902229 1.773601 38 H 8.749113 4.050800 2.623462 3.475720 3.515340 39 H 10.607604 4.338710 4.556628 4.591119 3.577913 40 H 13.995231 4.506993 6.160087 4.655283 6.451553 41 H 13.084068 5.825243 6.625251 6.122083 5.582201 42 H 11.835773 4.954638 3.585172 2.555093 6.888365 43 H 6.648647 5.159466 4.729088 5.471394 5.943888 44 H 11.004844 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864615 5.936721 7.126570 6.755737 46 H 4.603403 5.596522 4.538595 6.066319 3.864349 47 H 2.682276 8.978473 7.732612 9.167356 8.254005 48 H 2.681948 8.070713 6.738316 8.390517 6.131550 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744477 2.431735 0.000000 40 H 4.945107 6.147862 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379825 4.749976 43 H 6.824720 5.582050 6.726631 8.407055 9.393808 44 H 7.344635 8.397323 3.695712 4.728299 7.239857 45 H 8.044835 6.774744 7.494878 9.373491 11.223218 46 H 5.568643 4.952995 4.426605 6.084776 9.539668 47 H 9.784086 8.576089 8.855114 10.816772 13.327643 48 H 7.891412 7.240269 6.482606 8.148005 11.964930 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900399 4.174195 9.359143 0.000000 45 H 11.714870 9.230522 2.256947 10.077051 0.000000 46 H 8.548116 8.031552 4.806126 7.457740 4.302994 47 H 13.267248 11.111884 4.707955 11.229723 2.452758 48 H 10.590165 10.157923 6.355354 8.966777 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365616605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3327. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2274 2154. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3327. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3494 1391. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000659 -0.000003396 -0.000002426 2 9 0.000000448 -0.000002918 -0.000000850 3 9 -0.000000091 0.000000852 -0.000000227 4 8 -0.000000275 0.000001587 0.000000653 5 7 -0.000000093 -0.000001304 0.000003149 6 7 0.000000159 -0.000000126 -0.000001498 7 7 -0.000000562 0.000000238 0.000004319 8 7 -0.000000467 -0.000001415 0.000005771 9 7 -0.000000448 0.000003526 0.000000029 10 6 -0.000000013 -0.000000044 0.000000100 11 6 0.000000309 -0.000000527 -0.000001834 12 6 -0.000000001 -0.000001554 0.000001471 13 6 -0.000000030 0.000000173 -0.000000003 14 6 0.000000209 0.000001131 -0.000003181 15 6 0.000000345 -0.000001122 -0.000001869 16 6 0.000000231 -0.000001245 -0.000000412 17 6 -0.000000261 0.000001862 0.000000378 18 6 0.000000304 -0.000001055 -0.000001696 19 6 0.000000191 -0.000001068 -0.000000530 20 6 -0.000000281 0.000002121 0.000000297 21 6 -0.000000159 -0.000002441 0.000004363 22 6 0.000000604 -0.000002857 -0.000002136 23 6 -0.000000060 0.000000640 -0.000000145 24 6 0.000000105 -0.000000099 -0.000001334 25 6 -0.000000640 0.000000020 0.000005764 26 6 0.000000340 -0.000000961 -0.000001489 27 6 -0.000000106 0.000001744 -0.000000788 28 6 0.000000169 -0.000000007 -0.000001257 29 6 -0.000000238 0.000002668 -0.000000376 30 6 -0.000000181 0.000001774 -0.000000599 31 6 -0.000000335 0.000002745 -0.000000251 32 1 0.000000462 -0.000001642 -0.000002359 33 1 0.000000024 -0.000001685 0.000001577 34 1 0.000000252 -0.000002932 0.000001016 35 1 0.000000025 0.000002281 -0.000002761 36 1 0.000000164 0.000001549 -0.000003262 37 1 0.000000413 0.000000740 -0.000004568 38 1 -0.000000426 0.000001650 0.000001975 39 1 -0.000000456 0.000002998 0.000000708 40 1 0.000000368 -0.000002214 -0.000000881 41 1 -0.000000488 0.000003428 0.000000589 42 1 -0.000000003 -0.000003678 0.000003937 43 1 0.000000752 -0.000003884 -0.000002326 44 1 -0.000000886 0.000001082 0.000006796 45 1 0.000000494 -0.000002382 -0.000001926 46 1 -0.000000237 0.000002401 -0.000000601 47 1 0.000000220 -0.000000729 -0.000001326 48 1 -0.000000512 0.000004075 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006796 RMS 0.000001849 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 0.000000017 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 Trust test= 0.00D+00 RLast= 1.23D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.37765555D-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= 4.65262805D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002801 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 0.00000 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-3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13941 D102 0.00553 -0.00000 0.00000 -0.00001 -0.00001 0.00552 D103 0.00168 0.00000 0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 0.00000 -0.00000 -0.00000 -3.13657 D105 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D106 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D108 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 0.00000 0.00000 -0.00100 D110 -3.14096 -0.00000 0.00000 -0.00000 -0.00000 -3.14096 D111 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D112 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.057779D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778953 2.571626 2 9 0 -3.577954 -1.141555 1.742125 3 9 0 -7.049219 -1.128225 -1.422048 4 8 0 -0.882562 0.275605 -1.278986 5 7 0 -2.123236 2.064598 0.713518 6 7 0 1.551771 -1.020308 0.239899 7 7 0 -1.800111 2.771377 -0.406044 8 7 0 -3.448416 3.818603 0.736258 9 7 0 8.669046 0.995200 -1.657417 10 6 0 -1.573943 -0.217071 -0.145675 11 6 0 -0.893067 -1.575049 0.259502 12 6 0 -1.444162 0.809577 1.015634 13 6 0 -3.058589 -0.466740 -0.481635 14 6 0 -0.817740 -2.545970 -0.933361 15 6 0 0.480081 -1.401023 0.869796 16 6 0 -3.987632 -0.912025 0.464209 17 6 0 -3.547641 -0.258092 -1.777351 18 6 0 2.666313 -0.991900 1.061871 19 6 0 -5.326998 -1.141939 0.182968 20 6 0 -4.884458 -0.474648 -2.111956 21 6 0 -3.106120 2.705541 1.374932 22 6 0 2.426610 -1.372694 2.361090 23 6 0 -5.751804 -0.913171 -1.120137 24 6 0 3.961481 -0.571614 0.496726 25 6 0 -2.626088 3.808186 -0.345767 26 6 0 5.140282 -0.573663 1.265545 27 6 0 4.034192 -0.154794 -0.844877 28 6 0 6.350446 -0.172379 0.718039 29 6 0 5.239598 0.248464 -1.403908 30 6 0 6.409273 0.242983 -0.624713 31 6 0 7.655332 0.657635 -1.194243 32 1 0 -1.532355 -2.017116 1.027971 33 1 0 -0.385858 1.023950 1.176993 34 1 0 -1.875810 0.421013 1.936875 35 1 0 -0.169071 -2.144294 -1.712808 36 1 0 -1.810874 -2.717449 -1.355371 37 1 0 -0.414371 -3.507608 -0.605169 38 1 0 -1.073544 1.232846 -1.346101 39 1 0 -2.850972 0.076259 -2.536220 40 1 0 -6.007231 -1.485328 0.952550 41 1 0 -5.250231 -0.309611 -3.118753 42 1 0 -3.528035 2.336134 2.298760 43 1 0 3.116161 -1.435530 3.189717 44 1 0 -2.627416 4.577381 -1.105590 45 1 0 5.118920 -0.893721 2.301351 46 1 0 3.130227 -0.150820 -1.441503 47 1 0 7.251141 -0.179495 1.321795 48 1 0 5.281604 0.568245 -2.439341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799381 4.697005 0.000000 4 O 4.664940 4.289592 6.326047 0.000000 5 N 5.154146 3.667922 6.246605 2.951244 0.000000 6 N 2.575284 5.346538 8.760750 3.148393 4.821476 7 N 6.012481 4.804830 6.617575 2.798714 1.362852 8 N 7.242303 5.062777 6.488079 4.816393 2.198443 9 N 9.384058 12.888430 15.862793 9.586149 11.101275 10 C 3.910514 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868653 12 C 3.741706 2.981237 6.412023 2.421941 1.458592 13 C 5.065699 2.381223 4.152959 2.433503 2.951431 14 C 3.921370 4.092602 6.409380 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047153 4.337305 16 C 5.270366 1.361466 3.602502 3.753753 3.521138 17 C 6.310491 3.628793 3.625523 2.763304 3.691645 18 C 2.552493 6.282995 10.028959 4.436293 5.692391 19 C 6.574146 2.343102 2.354211 4.888738 4.563710 20 C 7.453143 4.123792 2.364176 4.155947 4.696320 21 C 6.043630 3.893277 6.169999 4.229904 1.346974 22 C 1.723820 6.040806 10.206039 5.188223 5.935535 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662829 11.190489 5.228354 6.634787 25 C 7.157113 5.455756 6.714955 4.048445 2.101200 26 C 4.722808 8.749702 12.494584 6.593220 7.747506 27 C 5.000043 8.100064 11.141036 4.954610 6.728165 28 C 6.100674 10.028021 13.603112 7.516994 8.763982 29 C 6.319861 9.464613 12.365703 6.123494 7.873573 30 C 6.794617 10.356813 13.551641 7.321202 8.826826 31 C 8.221954 11.749301 14.814352 8.546857 10.061784 32 H 2.777720 2.336900 6.101517 3.316753 4.136231 33 H 3.335399 3.898495 7.469086 2.615065 2.077556 34 H 3.494951 2.318801 6.359769 3.368894 2.063781 35 H 4.400187 4.956061 6.960846 2.559919 5.236467 36 H 4.789081 3.898782 5.474517 3.134640 5.219755 37 H 3.803986 4.595243 7.095771 3.871167 5.975670 38 H 5.272419 4.631090 6.425661 0.978411 2.456765 39 H 6.527210 4.507307 4.507487 2.344145 3.878645 40 H 6.968910 2.577400 2.617629 5.860279 5.267308 41 H 8.409394 5.207377 2.604860 4.775327 5.486462 42 H 5.952761 3.522308 6.184249 4.903527 2.135459 43 H 2.455540 6.855153 11.166815 6.235950 6.770061 44 H 8.088936 6.459043 7.225402 4.645413 3.142838 45 H 4.451577 8.718359 12.727227 7.085472 7.982586 46 H 4.934782 7.491110 10.226281 4.038653 6.095167 47 H 6.796705 10.879869 14.592090 8.551509 9.658411 48 H 7.142982 9.944840 12.488478 6.279251 8.186039 6 7 8 9 10 6 N 0.000000 7 N 5.101885 0.000000 8 N 6.975908 2.262398 0.000000 9 N 7.636602 10.692240 12.670208 0.000000 10 C 3.250222 3.008283 4.536310 10.424673 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595255 2.448780 3.626198 10.462153 1.555470 13 C 4.699198 3.474893 4.472067 11.876749 1.542523 14 C 3.052666 5.432983 7.086315 10.152008 2.572171 15 C 1.300090 4.923004 6.534173 8.898755 2.579135 16 C 5.545000 4.371504 4.769026 12.974217 2.584727 17 C 5.536631 3.756597 4.790356 12.281392 2.561159 18 C 1.385154 6.022124 7.786968 6.883015 4.476416 19 C 6.880080 5.300935 5.333120 14.277382 3.879280 20 C 6.874155 4.791660 5.348508 13.640548 3.859031 21 C 6.071755 2.209496 1.328148 12.279046 3.633383 22 C 2.321416 6.534182 8.006595 7.792518 4.860428 23 C 7.429898 5.449927 5.580456 14.556493 4.346108 24 C 2.464547 6.722093 8.616145 5.408919 5.583843 25 C 6.411853 1.326968 1.359084 11.713812 4.165301 26 C 3.758837 7.883690 9.661153 4.843265 6.870191 27 C 2.843987 6.541723 8.618426 4.844026 5.651897 28 C 4.896416 8.738470 10.580452 3.518798 7.971446 29 C 4.232251 7.544423 9.633679 3.518949 6.944365 30 C 5.093013 8.592705 10.574087 2.595936 8.010797 31 C 6.490432 9.720832 11.705203 1.164516 9.329744 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968424 2.749476 4.169363 9.488203 2.168208 34 H 4.087230 3.319520 3.931689 11.155385 2.198929 35 H 2.835085 5.341512 7.232438 9.379329 2.853728 36 H 4.090545 5.570327 7.055241 11.122218 2.787722 37 H 3.281237 6.433162 8.042276 10.192693 3.519002 38 H 3.805835 1.943884 4.081957 9.750459 1.947738 39 H 5.319158 3.592439 5.007114 11.589977 2.726087 40 H 7.606748 6.137196 5.892877 15.111521 4.740107 41 H 7.619243 5.362331 5.928726 14.056469 4.728937 42 H 6.427211 3.239001 2.155334 12.892566 4.038885 43 H 3.364692 7.402519 8.758940 7.761294 5.882733 44 H 7.114075 2.106050 2.154574 11.863667 5.001801 45 H 4.121912 8.284680 9.902260 5.642984 7.158226 46 H 2.464679 5.824057 7.986081 5.660257 4.879833 47 H 5.861765 9.675652 11.437139 3.502294 8.946340 48 H 4.859370 7.690174 9.841874 3.502637 7.271598 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930736 3.090090 0.000000 15 C 1.512706 2.934406 3.901466 2.499324 0.000000 16 C 3.171410 3.120453 1.398578 3.830299 4.512658 17 C 3.595819 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488148 5.952538 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852927 5.853292 20 C 4.771363 4.823556 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675931 6.176024 5.475388 22 C 3.934193 4.642784 6.244137 4.770303 2.452292 23 C 5.093998 5.107363 2.803640 5.200567 6.560048 24 C 4.962841 5.603386 7.088693 5.365090 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185607 26 C 6.198080 6.732809 8.383648 6.650054 4.749591 27 C 5.245441 5.865481 7.108923 5.409880 4.138223 28 C 7.392308 7.861852 9.489774 7.729421 5.999482 29 C 6.610727 7.130335 8.379857 6.687423 5.526621 30 C 7.577021 8.042898 9.495504 7.752629 6.331795 31 C 8.953959 9.365225 10.796302 9.062235 7.744841 32 H 1.093004 2.828096 2.648012 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593206 34 H 2.786328 1.089031 2.834830 4.261543 3.163653 35 H 2.176745 4.218484 3.560799 1.090713 2.764723 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809888 3.776403 39 H 3.791606 3.890056 2.135245 3.685007 4.987908 40 H 5.161689 5.108049 3.433496 5.622493 6.488387 41 H 5.656750 5.729912 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975812 6.451918 5.663328 43 H 4.967849 5.528444 7.248787 5.805896 3.511715 44 H 6.536347 4.482859 5.100822 7.351648 7.021396 45 H 6.385714 6.901329 8.648640 6.959686 4.881140 46 H 4.594424 5.280617 6.270772 4.645578 3.732075 47 H 8.330916 8.756729 10.470215 8.705905 6.895193 48 H 7.071352 7.565118 8.629172 7.012012 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681211 6.871164 0.000000 19 C 1.387753 2.791084 8.042886 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349132 6.862220 4.599584 5.043261 22 C 6.704691 7.352599 1.374930 8.057041 8.617792 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956466 7.852175 1.474276 9.311260 9.223084 25 C 4.978981 4.408322 7.282292 5.663763 5.153865 26 C 9.169267 9.210799 2.517325 10.538447 10.578882 27 C 8.163134 7.639658 2.491490 9.469044 9.013884 28 C 10.367612 10.208156 3.789811 11.729836 11.589794 29 C 9.485693 8.809746 3.773640 10.775173 10.174514 30 C 10.517387 10.035925 4.287103 11.845270 11.413819 31 C 11.864776 11.255451 5.718507 13.178622 12.624207 32 H 2.750898 3.876258 4.322156 3.984881 4.845095 33 H 4.150764 4.513164 3.659598 5.485802 5.770648 34 H 2.899229 4.129367 4.836615 4.174890 5.123202 35 H 4.565008 3.869970 4.131133 5.585956 5.018159 36 H 3.362841 3.040208 5.372689 4.148717 3.879368 37 H 4.544096 4.663770 4.312589 5.509215 5.608113 38 H 4.045937 2.920622 4.973365 5.105833 4.245602 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688256 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758636 4.831674 7.139724 4.450824 5.403221 43 H 7.626685 8.394307 2.219662 8.967367 9.645773 44 H 5.869246 4.967884 7.983630 6.454359 5.624056 45 H 9.290033 9.599433 2.749769 10.661443 10.941685 46 H 7.407772 6.687168 2.681327 8.668672 8.049195 47 H 11.295224 11.234972 4.663498 12.666208 12.615488 48 H 9.825504 8.892504 4.640289 11.060907 10.224657 21 22 23 24 25 21 C 0.000000 22 C 6.943747 0.000000 23 C 5.130311 8.900369 0.000000 24 C 7.839770 2.544290 9.852859 0.000000 25 C 2.099300 7.726471 5.714977 7.955408 0.000000 26 C 8.875151 3.033593 11.155460 1.407359 9.061647 27 C 8.005818 3.787588 9.819196 1.406742 7.766186 28 C 9.906593 4.420052 12.263447 2.432184 9.876981 29 C 9.132918 4.971545 11.056258 2.432801 8.698293 30 C 10.030229 5.233263 12.225954 2.812984 9.717316 31 C 11.251820 6.640946 13.499045 4.244404 10.786727 32 H 4.990051 4.226806 4.861770 5.705606 6.084205 33 H 3.204178 3.880202 6.150010 4.680593 3.884507 34 H 2.654903 4.680616 5.113580 6.093711 4.152867 35 H 6.456106 4.891786 5.747507 4.941338 6.583142 36 H 6.208143 5.794542 4.340700 6.430782 6.653404 37 H 7.054753 4.629009 5.956885 5.383523 7.647210 38 H 3.701921 5.725660 5.151948 5.657170 3.169138 39 H 4.719676 7.344112 3.376254 7.485187 4.333121 40 H 5.114512 8.551394 2.165327 10.020872 6.413972 41 H 5.820786 9.491718 2.147167 9.899291 5.615320 42 H 1.080709 7.015490 5.214594 8.233783 3.158159 43 H 7.691469 1.079838 9.873627 2.951799 8.542226 44 H 3.144191 8.541923 6.317292 8.514290 1.081201 45 H 9.025753 2.735236 11.396473 2.167969 9.439296 46 H 7.415061 4.055584 8.920478 2.150531 7.071741 47 H 10.751704 5.077397 13.250581 3.414141 10.781559 48 H 9.458892 5.912898 11.210307 3.415039 8.798401 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831112 6.161351 8.101708 7.543622 8.420741 33 H 5.753124 5.001423 6.857087 6.237643 7.073179 34 H 7.117978 6.557272 8.337204 7.862546 8.673871 35 H 6.287026 4.730627 7.231982 5.922365 7.082207 36 H 7.731985 6.402546 8.796793 7.649062 8.767488 37 H 6.554523 5.575709 7.657505 6.834722 7.786491 38 H 6.978238 5.316552 7.832685 6.389687 7.582399 39 H 8.873329 7.093624 9.763100 8.171236 9.456944 40 H 11.189108 10.287430 12.429441 11.621105 12.635046 41 H 11.280716 9.560072 12.219473 10.643713 11.936064 42 H 9.201858 8.560050 10.313861 9.743691 10.567785 43 H 2.922724 4.331398 4.262082 5.333499 5.311484 44 H 9.617311 8.175480 10.319295 8.984343 10.033942 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877357 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391525 3.253420 0.000000 34 H 10.035067 2.624603 1.777895 0.000000 35 H 8.327124 3.063754 4.293683 4.776394 0.000000 36 H 10.051180 2.499672 4.737257 4.548961 1.775327 37 H 9.100350 2.477620 4.869490 4.902229 1.773601 38 H 8.749126 4.050800 2.623462 3.475721 3.515341 39 H 10.607607 4.338712 4.556627 4.591119 3.577913 40 H 13.995236 4.506994 6.160088 4.655284 6.451549 41 H 13.084069 5.825246 6.625250 6.122082 5.582198 42 H 11.835799 4.954637 3.585173 2.555092 6.888364 43 H 6.648648 5.159466 4.729084 5.471393 5.943891 44 H 11.004871 7.017024 4.781385 5.205468 7.182833 45 H 4.589039 6.864617 5.936685 7.126543 6.755757 46 H 4.603403 5.596519 4.538662 6.066369 3.864312 47 H 2.682276 8.978474 7.732594 9.167343 8.254017 48 H 2.681948 8.070711 6.738372 8.390561 6.131523 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018529 4.843077 0.000000 39 H 3.206401 4.744479 2.431733 0.000000 40 H 4.945102 6.147860 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792304 2.498936 4.304749 42 H 6.468386 7.230285 4.530650 5.379822 4.749975 43 H 6.824721 5.582053 6.726626 8.407052 9.393810 44 H 7.344636 8.397323 3.695711 4.728296 7.239857 45 H 8.044852 6.774775 7.494852 9.373480 11.223212 46 H 5.568615 4.952944 4.426660 6.084793 9.539682 47 H 9.784097 8.576107 8.855098 10.816764 13.327639 48 H 7.891388 7.240227 6.482651 8.148019 11.964943 41 42 43 44 45 41 H 0.000000 42 H 6.270197 0.000000 43 H 10.538548 7.691852 0.000000 44 H 5.900396 4.174195 9.359136 0.000000 45 H 11.714862 9.230482 2.256943 10.077000 0.000000 46 H 8.548125 8.031623 4.806129 7.457826 4.302994 47 H 13.267241 11.111863 4.707953 11.229691 2.452758 48 H 10.590173 10.157991 6.355356 8.966864 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690230 0.0620586 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1362955085 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3.33D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 3490 3252. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 3062 1946. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 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 0.000000750 -0.000003397 -0.000002347 2 9 0.000000459 -0.000002921 -0.000000796 3 9 -0.000000069 0.000000857 -0.000000217 4 8 -0.000000241 0.000001555 0.000000592 5 7 -0.000000411 -0.000001300 0.000003523 6 7 0.000000363 -0.000000028 -0.000001560 7 7 -0.000000335 0.000000297 0.000003910 8 7 -0.000000337 -0.000001769 0.000006010 9 7 -0.000000469 0.000003521 0.000000042 10 6 0.000000036 -0.000000072 0.000000085 11 6 0.000000148 -0.000000454 -0.000001940 12 6 0.000000089 -0.000001685 0.000001461 13 6 -0.000000017 0.000000191 0.000000008 14 6 0.000000216 0.000001091 -0.000003238 15 6 0.000000338 -0.000001163 -0.000001806 16 6 0.000000145 -0.000001265 -0.000000406 17 6 -0.000000312 0.000001863 0.000000316 18 6 0.000000312 -0.000001119 -0.000001555 19 6 0.000000163 -0.000001057 -0.000000564 20 6 -0.000000339 0.000002097 0.000000327 21 6 -0.000000281 -0.000002221 0.000004317 22 6 0.000000582 -0.000002837 -0.000002215 23 6 -0.000000021 0.000000653 -0.000000148 24 6 0.000000251 -0.000000105 -0.000001256 25 6 -0.000000752 0.000000161 0.000005785 26 6 0.000000147 -0.000000985 -0.000001569 27 6 -0.000000215 0.000001698 -0.000000660 28 6 0.000000026 -0.000000162 -0.000000891 29 6 -0.000000479 0.000002690 -0.000000536 30 6 -0.000000150 0.000001796 -0.000000615 31 6 -0.000000037 0.000002842 -0.000000402 32 1 0.000000455 -0.000001655 -0.000002321 33 1 0.000000071 -0.000001656 0.000001597 34 1 0.000000232 -0.000002951 0.000001017 35 1 0.000000023 0.000002296 -0.000002740 36 1 0.000000170 0.000001556 -0.000003247 37 1 0.000000410 0.000000742 -0.000004549 38 1 -0.000000412 0.000001666 0.000002010 39 1 -0.000000422 0.000002989 0.000000716 40 1 0.000000382 -0.000002207 -0.000000882 41 1 -0.000000489 0.000003424 0.000000590 42 1 0.000000069 -0.000003639 0.000003794 43 1 0.000000695 -0.000003866 -0.000002420 44 1 -0.000000868 0.000001087 0.000006753 45 1 0.000000524 -0.000002384 -0.000002006 46 1 -0.000000209 0.000002438 -0.000000603 47 1 0.000000296 -0.000000739 -0.000001338 48 1 -0.000000488 0.000004129 -0.000000025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006753 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000284 RMS 0.000000054 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 2.59D-11 DEPred=-2.06D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-4.03201673D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.12532 0.87468 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 -0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 0.00000 2.63611 R31 2.04669 0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 -0.00000 0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R45 2.62402 0.00000 0.00000 -0.00000 0.00000 2.62402 R46 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 -0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 -0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 -0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 -0.00000 -0.00000 0.00000 -0.00000 1.87548 A3 2.10133 -0.00000 -0.00000 0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 0.00000 0.00000 -0.00000 0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 -0.00000 0.00000 -0.00000 1.79293 A8 1.79311 0.00000 0.00000 -0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 0.00000 1.87060 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 -0.00000 0.00000 -0.00000 1.93043 A12 1.91936 0.00000 -0.00000 0.00000 -0.00000 1.91936 A13 1.91043 -0.00000 -0.00000 0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 -0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 -0.00000 0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A19 1.89466 0.00000 -0.00000 0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 -0.00000 0.00000 -0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 0.00000 0.00000 -0.00000 0.00000 1.89739 A25 1.94228 0.00000 -0.00000 0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14550 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 0.00000 -0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 -0.00000 0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 -0.00000 -0.00000 0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 -0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 -0.00000 0.00000 1.89551 A35 1.88943 0.00000 0.00000 -0.00000 0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 0.00000 1.97868 A37 2.10636 -0.00000 -0.00000 0.00000 -0.00000 2.10636 A38 2.19751 0.00000 0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 0.00000 0.00000 -0.00000 0.00000 2.08125 A40 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 A41 2.16133 -0.00000 -0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 -0.00000 0.00000 -0.00000 0.00000 2.13342 A43 2.05963 -0.00000 -0.00000 0.00000 -0.00000 2.05963 A44 2.09011 0.00000 0.00000 -0.00000 0.00000 2.09011 A45 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07744 -0.00000 -0.00000 0.00000 -0.00000 2.07744 A47 2.20724 -0.00000 0.00000 -0.00000 0.00000 2.20724 A48 2.04635 0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 -0.00000 -0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 0.00000 -0.00000 0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 -0.00000 0.00000 2.12069 A53 2.09529 -0.00000 -0.00000 0.00000 -0.00000 2.09529 A54 1.92913 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 0.000157 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.063144D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778956 2.571630 2 9 0 -3.577954 -1.141545 1.742130 3 9 0 -7.049221 -1.128227 -1.422041 4 8 0 -0.882561 0.275596 -1.278990 5 7 0 -2.123231 2.064600 0.713506 6 7 0 1.551770 -1.020308 0.239903 7 7 0 -1.800107 2.771373 -0.406060 8 7 0 -3.448407 3.818607 0.736240 9 7 0 8.669040 0.995218 -1.657412 10 6 0 -1.573942 -0.217074 -0.145676 11 6 0 -0.893068 -1.575051 0.259507 12 6 0 -1.444159 0.809579 1.015627 13 6 0 -3.058589 -0.466742 -0.481634 14 6 0 -0.817742 -2.545978 -0.933352 15 6 0 0.480080 -1.401025 0.869800 16 6 0 -3.987632 -0.912022 0.464213 17 6 0 -3.547642 -0.258101 -1.777351 18 6 0 2.666313 -0.991902 1.061874 19 6 0 -5.326999 -1.141934 0.182975 20 6 0 -4.884459 -0.474657 -2.111954 21 6 0 -3.106114 2.705548 1.374919 22 6 0 2.426610 -1.372697 2.361093 23 6 0 -5.751805 -0.913174 -1.120132 24 6 0 3.961480 -0.571614 0.496729 25 6 0 -2.626081 3.808184 -0.345786 26 6 0 5.140289 -0.573704 1.265535 27 6 0 4.034180 -0.154750 -0.844861 28 6 0 6.350452 -0.172415 0.718029 29 6 0 5.239585 0.248512 -1.403892 30 6 0 6.409269 0.242993 -0.624709 31 6 0 7.655327 0.657649 -1.194239 32 1 0 -1.532357 -2.017114 1.027977 33 1 0 -0.385855 1.023951 1.176985 34 1 0 -1.875807 0.421020 1.936870 35 1 0 -0.169072 -2.144306 -1.712800 36 1 0 -1.810876 -2.717456 -1.355363 37 1 0 -0.414375 -3.507614 -0.605156 38 1 0 -1.073541 1.232837 -1.346110 39 1 0 -2.850972 0.076245 -2.536222 40 1 0 -6.007231 -1.485319 0.952558 41 1 0 -5.250232 -0.309625 -3.118751 42 1 0 -3.528028 2.336146 2.298749 43 1 0 3.116161 -1.435530 3.189720 44 1 0 -2.627408 4.577376 -1.105613 45 1 0 5.118934 -0.893799 2.301330 46 1 0 3.130209 -0.150746 -1.441477 47 1 0 7.251153 -0.179562 1.321775 48 1 0 5.281584 0.568328 -2.439314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664943 4.289592 6.326047 0.000000 5 N 5.154152 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346536 8.760750 3.148392 4.821472 7 N 6.012487 4.804830 6.617575 2.798714 1.362852 8 N 7.242310 5.062776 6.488081 4.816394 2.198443 9 N 9.384058 12.888425 15.862791 9.586143 11.101259 10 C 3.910517 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741712 2.981237 6.412023 2.421941 1.458592 13 C 5.065700 2.381224 4.152959 2.433504 2.951431 14 C 3.921367 4.092603 6.409381 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047154 4.337305 16 C 5.270367 1.361466 3.602502 3.753753 3.521138 17 C 6.310493 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282993 10.028959 4.436294 5.692389 19 C 6.574146 2.343101 2.354211 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043637 3.893276 6.170001 4.229904 1.346974 22 C 1.723820 6.040806 10.206039 5.188226 5.935538 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662826 11.190488 5.228353 6.634782 25 C 7.157120 5.455755 6.714956 4.048445 2.101200 26 C 4.722808 8.749705 12.494587 6.593227 7.747523 27 C 5.000042 8.100054 11.141031 4.954595 6.728130 28 C 6.100674 10.028022 13.603114 7.516999 8.763992 29 C 6.319860 9.464603 12.365698 6.123480 7.873539 30 C 6.794617 10.356809 13.551639 7.321198 8.826813 31 C 8.221954 11.749296 14.814350 8.546852 10.061769 32 H 2.777720 2.336900 6.101516 3.316753 4.136231 33 H 3.335407 3.898494 7.469086 2.615066 2.077556 34 H 3.494956 2.318800 6.359768 3.368894 2.063781 35 H 4.400184 4.956062 6.960848 2.559918 5.236467 36 H 4.789079 3.898785 5.474519 3.134639 5.219755 37 H 3.803981 4.595244 7.095771 3.871167 5.975670 38 H 5.272424 4.631090 6.425662 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344145 3.878646 40 H 6.968910 2.577400 2.617629 5.860279 5.267307 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952767 3.522307 6.184250 4.903528 2.135459 43 H 2.455541 6.855153 11.166815 6.235952 6.770065 44 H 8.088942 6.459042 7.225403 4.645413 3.142838 45 H 4.451577 8.718368 12.727232 7.085487 7.982623 46 H 4.934781 7.491094 10.226272 4.038625 6.095108 47 H 6.796705 10.879875 14.592094 8.551518 9.658434 48 H 7.142981 9.944825 12.488470 6.279230 8.185987 6 7 8 9 10 6 N 0.000000 7 N 5.101881 0.000000 8 N 6.975903 2.262398 0.000000 9 N 7.636602 10.692223 12.670186 0.000000 10 C 3.250220 3.008282 4.536311 10.424667 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595251 2.448780 3.626198 10.462141 1.555470 13 C 4.699197 3.474893 4.472068 11.876744 1.542523 14 C 3.052668 5.432982 7.086316 10.152013 2.572171 15 C 1.300090 4.923004 6.534172 8.898755 2.579136 16 C 5.544999 4.371503 4.769026 12.974213 2.584728 17 C 5.536630 3.756598 4.790358 12.281389 2.561159 18 C 1.385154 6.022123 7.786966 6.883015 4.476416 19 C 6.880079 5.300934 5.333121 14.277378 3.879280 20 C 6.874155 4.791661 5.348511 13.640545 3.859031 21 C 6.071750 2.209496 1.328148 12.279027 3.633384 22 C 2.321416 6.534186 8.006598 7.792517 4.860430 23 C 7.429897 5.449927 5.580458 14.556490 4.346108 24 C 2.464546 6.722088 8.616138 5.408919 5.583841 25 C 6.411849 1.326968 1.359084 11.713791 4.165302 26 C 3.758836 7.883708 9.661172 4.843265 6.870197 27 C 2.843988 6.541685 8.618385 4.844026 5.651883 28 C 4.896415 8.738482 10.580464 3.518798 7.971449 29 C 4.232251 7.544386 9.633636 3.518949 6.944353 30 C 5.093013 8.592692 10.574071 2.595936 8.010792 31 C 6.490432 9.720816 11.705183 1.164516 9.329739 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968419 2.749477 4.169363 9.488190 2.168208 34 H 4.087225 3.319520 3.931689 11.155374 2.198928 35 H 2.835086 5.341511 7.232439 9.379333 2.853728 36 H 4.090546 5.570327 7.055242 11.122222 2.787722 37 H 3.281240 6.433162 8.042277 10.192701 3.519002 38 H 3.805832 1.943884 4.081957 9.750449 1.947738 39 H 5.319157 3.592440 5.007116 11.589974 2.726087 40 H 7.606747 6.137195 5.892878 15.111517 4.740107 41 H 7.619243 5.362332 5.928729 14.056467 4.728937 42 H 6.427206 3.239001 2.155334 12.892547 4.038886 43 H 3.364692 7.402523 8.758943 7.761294 5.882735 44 H 7.114071 2.106050 2.154574 11.863645 5.001801 45 H 4.121911 8.284719 9.902304 5.642984 7.158239 46 H 2.464680 5.823992 7.986013 5.660257 4.879809 47 H 5.861764 9.675678 11.437168 3.502294 8.946348 48 H 4.859370 7.690115 9.841809 3.502637 7.271579 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830300 4.512658 17 C 3.595819 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488146 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852929 5.853292 20 C 4.771362 4.823556 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675932 6.176024 5.475388 22 C 3.934193 4.642786 6.244138 4.770301 2.452292 23 C 5.093998 5.107363 2.803640 5.200568 6.560048 24 C 4.962841 5.603382 7.088692 5.365091 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185607 26 C 6.198079 6.732821 8.383653 6.650045 4.749590 27 C 5.245442 5.865454 7.108913 5.409894 4.138223 28 C 7.392307 7.861860 9.489777 7.729416 5.999481 29 C 6.610727 7.130309 8.379847 6.687436 5.526620 30 C 7.577021 8.042888 9.495500 7.752632 6.331795 31 C 8.953958 9.365214 10.796298 9.062239 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786328 1.089031 2.834829 4.261543 3.163652 35 H 2.176745 4.218483 3.560800 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987908 40 H 5.161689 5.108049 3.433496 5.622495 6.488387 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663327 43 H 4.967850 5.528446 7.248788 5.805894 3.511715 44 H 6.536347 4.482859 5.100823 7.351648 7.021397 45 H 6.385711 6.901357 8.648650 6.959668 4.881139 46 H 4.594426 5.280571 6.270755 4.645605 3.732075 47 H 8.330915 8.756745 10.470222 8.705895 6.895193 48 H 7.071353 7.565080 8.629158 7.012033 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349134 6.862218 4.599585 5.043263 22 C 6.704691 7.352600 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852174 1.474276 9.311259 9.223083 25 C 4.978982 4.408324 7.282291 5.663763 5.153867 26 C 9.169270 9.210804 2.517325 10.538450 10.578885 27 C 8.163125 7.639650 2.491490 9.469036 9.013878 28 C 10.367614 10.208160 3.789811 11.729838 11.589796 29 C 9.485684 8.809738 3.773640 10.775165 10.174507 30 C 10.517384 10.035923 4.287102 11.845267 11.413817 31 C 11.864772 11.255449 5.718507 13.178618 12.624205 32 H 2.750897 3.876257 4.322156 3.984881 4.845094 33 H 4.150763 4.513165 3.659596 5.485802 5.770649 34 H 2.899228 4.129367 4.836613 4.174889 5.123202 35 H 4.565010 3.869971 4.131133 5.585958 5.018160 36 H 3.362843 3.040207 5.372689 4.148719 3.879368 37 H 4.544097 4.663769 4.312590 5.509216 5.608113 38 H 4.045938 2.920623 4.973365 5.105834 4.245603 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758637 4.831676 7.139721 4.450824 5.403223 43 H 7.626685 8.394308 2.219661 8.967367 9.645774 44 H 5.869246 4.967886 7.983629 6.454359 5.624058 45 H 9.290042 9.599442 2.749768 10.661450 10.941692 46 H 7.407757 6.687154 2.681326 8.668660 8.049184 47 H 11.295230 11.234978 4.663498 12.666212 12.615493 48 H 9.825491 8.892492 4.640288 11.060896 10.224647 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839763 2.544290 9.852858 0.000000 25 C 2.099300 7.726475 5.714978 7.955402 0.000000 26 C 8.875168 3.033593 11.155463 1.407359 9.061666 27 C 8.005781 3.787587 9.819190 1.406742 7.766145 28 C 9.906604 4.420053 12.263449 2.432184 9.876994 29 C 9.132880 4.971545 11.056251 2.432801 8.698250 30 C 10.030214 5.233262 12.225951 2.812984 9.717301 31 C 11.251802 6.640946 13.499043 4.244404 10.786709 32 H 4.990051 4.226806 4.861769 5.705606 6.084205 33 H 3.204177 3.880205 6.150010 4.680587 3.884507 34 H 2.654903 4.680618 5.113579 6.093706 4.152867 35 H 6.456106 4.891784 5.747509 4.941339 6.583142 36 H 6.208144 5.794541 4.340702 6.430783 6.653404 37 H 7.054753 4.629006 5.956886 5.383526 7.647210 38 H 3.701922 5.725663 5.151949 5.657167 3.169138 39 H 4.719677 7.344114 3.376254 7.485186 4.333123 40 H 5.114512 8.551394 2.165327 10.020870 6.413973 41 H 5.820789 9.491719 2.147167 9.899292 5.615323 42 H 1.080709 7.015492 5.214596 8.233777 3.158159 43 H 7.691471 1.079838 9.873627 2.951798 8.542229 44 H 3.144191 8.541927 6.317293 8.514285 1.081201 45 H 9.025793 2.735237 11.396480 2.167969 9.439339 46 H 7.415000 4.055583 8.920467 2.150531 7.071672 47 H 10.751728 5.077398 13.250586 3.414141 10.781588 48 H 9.458834 5.912898 11.210297 3.415039 8.798334 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753139 5.001391 6.857095 6.237612 7.073168 34 H 7.117989 6.557247 8.337210 7.862523 8.673861 35 H 6.287017 4.730642 7.231976 5.922379 7.082210 36 H 7.731977 6.402559 8.796787 7.649074 8.767491 37 H 6.554510 5.575733 7.657496 6.834744 7.786498 38 H 6.978249 5.316528 7.832693 6.389663 7.582391 39 H 8.873333 7.093616 9.763103 8.171228 9.456942 40 H 11.189111 10.287423 12.429443 11.621097 12.635043 41 H 11.280720 9.560067 12.219476 10.643708 11.936063 42 H 9.201873 8.560014 10.313870 9.743655 10.567770 43 H 2.922725 4.331397 4.262082 5.333497 5.311484 44 H 9.617332 8.175437 10.319310 8.984298 10.033926 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391512 3.253421 0.000000 34 H 10.035056 2.624603 1.777895 0.000000 35 H 8.327128 3.063754 4.293682 4.776394 0.000000 36 H 10.051183 2.499672 4.737257 4.548961 1.775327 37 H 9.100358 2.477619 4.869489 4.902229 1.773601 38 H 8.749117 4.050800 2.623462 3.475721 3.515341 39 H 10.607604 4.338711 4.556628 4.591119 3.577913 40 H 13.995232 4.506994 6.160087 4.655283 6.451551 41 H 13.084067 5.825244 6.625250 6.122082 5.582199 42 H 11.835782 4.954638 3.585173 2.555093 6.888364 43 H 6.648647 5.159466 4.729087 5.471395 5.943889 44 H 11.004851 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864615 5.936718 7.126569 6.755739 46 H 4.603403 5.596522 4.538608 6.066329 3.864343 47 H 2.682276 8.978473 7.732613 9.167358 8.254005 48 H 2.681948 8.070713 6.738328 8.390526 6.131545 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206399 4.744478 2.431735 0.000000 40 H 4.945104 6.147861 6.083876 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468388 7.230286 4.530650 5.379824 4.749976 43 H 6.824720 5.582051 6.726629 8.407054 9.393809 44 H 7.344636 8.397323 3.695711 4.728298 7.239858 45 H 8.044836 6.774747 7.494875 9.373489 11.223218 46 H 5.568639 4.952986 4.426614 6.084778 9.539670 47 H 9.784087 8.576090 8.855113 10.816770 13.327644 48 H 7.891408 7.240261 6.482614 8.148006 11.964932 41 42 43 44 45 41 H 0.000000 42 H 6.270199 0.000000 43 H 10.538549 7.691854 0.000000 44 H 5.900398 4.174195 9.359140 0.000000 45 H 11.714869 9.230521 2.256947 10.077045 0.000000 46 H 8.548116 8.031566 4.806127 7.457754 4.302994 47 H 13.267247 11.111887 4.707954 11.229722 2.452758 48 H 10.590165 10.157937 6.355354 8.966793 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1364887263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 1456 738. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 -0.000003399 -0.000002436 2 9 0.000000453 -0.000002922 -0.000000806 3 9 -0.000000088 0.000000854 -0.000000223 4 8 -0.000000285 0.000001587 0.000000661 5 7 -0.000000248 -0.000001223 0.000003266 6 7 0.000000076 -0.000000145 -0.000001487 7 7 -0.000000477 0.000000231 0.000004187 8 7 -0.000000518 -0.000001561 0.000005987 9 7 -0.000000478 0.000003516 0.000000040 10 6 -0.000000005 -0.000000076 0.000000094 11 6 0.000000288 -0.000000493 -0.000001833 12 6 0.000000050 -0.000001637 0.000001474 13 6 -0.000000026 0.000000181 -0.000000004 14 6 0.000000218 0.000001138 -0.000003192 15 6 0.000000393 -0.000001107 -0.000001903 16 6 0.000000220 -0.000001232 -0.000000490 17 6 -0.000000247 0.000001858 0.000000412 18 6 0.000000308 -0.000001039 -0.000001737 19 6 0.000000189 -0.000001071 -0.000000512 20 6 -0.000000290 0.000002120 0.000000291 21 6 -0.000000181 -0.000002382 0.000004353 22 6 0.000000593 -0.000002881 -0.000002074 23 6 -0.000000076 0.000000638 -0.000000146 24 6 0.000000171 -0.000000092 -0.000001325 25 6 -0.000000573 0.000000030 0.000005686 26 6 0.000000299 -0.000000969 -0.000001486 27 6 -0.000000129 0.000001736 -0.000000785 28 6 0.000000141 -0.000000044 -0.000001144 29 6 -0.000000299 0.000002668 -0.000000422 30 6 -0.000000198 0.000001786 -0.000000626 31 6 -0.000000217 0.000002779 -0.000000299 32 1 0.000000470 -0.000001641 -0.000002365 33 1 0.000000018 -0.000001670 0.000001585 34 1 0.000000257 -0.000002923 0.000001003 35 1 0.000000014 0.000002273 -0.000002747 36 1 0.000000177 0.000001549 -0.000003255 37 1 0.000000410 0.000000744 -0.000004568 38 1 -0.000000412 0.000001640 0.000001981 39 1 -0.000000451 0.000002994 0.000000709 40 1 0.000000368 -0.000002213 -0.000000883 41 1 -0.000000494 0.000003428 0.000000583 42 1 0.000000037 -0.000003648 0.000003853 43 1 0.000000756 -0.000003885 -0.000002324 44 1 -0.000000889 0.000001115 0.000006760 45 1 0.000000509 -0.000002372 -0.000001945 46 1 -0.000000231 0.000002401 -0.000000596 47 1 0.000000243 -0.000000723 -0.000001327 48 1 -0.000000504 0.000004081 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006760 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000099 RMS 0.000000016 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -1.36D-12 DEPred=-2.06D-11 R= 6.61D-02 Trust test= 6.61D-02 RLast= 7.45D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-1.87509612D-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: 0.86925 0.13075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 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3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 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=-4.262416D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778960 2.571628 2 9 0 -3.577953 -1.141544 1.742130 3 9 0 -7.049222 -1.128224 -1.422039 4 8 0 -0.882561 0.275595 -1.278992 5 7 0 -2.123230 2.064599 0.713506 6 7 0 1.551769 -1.020309 0.239902 7 7 0 -1.800106 2.771372 -0.406060 8 7 0 -3.448405 3.818607 0.736242 9 7 0 8.669039 0.995221 -1.657410 10 6 0 -1.573942 -0.217074 -0.145677 11 6 0 -0.893068 -1.575052 0.259506 12 6 0 -1.444158 0.809579 1.015626 13 6 0 -3.058589 -0.466742 -0.481634 14 6 0 -0.817743 -2.545978 -0.933353 15 6 0 0.480080 -1.401026 0.869799 16 6 0 -3.987632 -0.912021 0.464213 17 6 0 -3.547643 -0.258100 -1.777351 18 6 0 2.666312 -0.991903 1.061873 19 6 0 -5.326999 -1.141933 0.182975 20 6 0 -4.884460 -0.474656 -2.111954 21 6 0 -3.106111 2.705548 1.374920 22 6 0 2.426610 -1.372700 2.361092 23 6 0 -5.751806 -0.913172 -1.120131 24 6 0 3.961479 -0.571614 0.496729 25 6 0 -2.626080 3.808184 -0.345785 26 6 0 5.140287 -0.573699 1.265537 27 6 0 4.034181 -0.154754 -0.844862 28 6 0 6.350450 -0.172409 0.718032 29 6 0 5.239586 0.248509 -1.403893 30 6 0 6.409268 0.242994 -0.624708 31 6 0 7.655326 0.657651 -1.194238 32 1 0 -1.532357 -2.017115 1.027976 33 1 0 -0.385853 1.023950 1.176984 34 1 0 -1.875806 0.421019 1.936870 35 1 0 -0.169072 -2.144306 -1.712802 36 1 0 -1.810877 -2.717456 -1.355364 37 1 0 -0.414376 -3.507615 -0.605157 38 1 0 -1.073541 1.232836 -1.346110 39 1 0 -2.850973 0.076245 -2.536222 40 1 0 -6.007231 -1.485317 0.952560 41 1 0 -5.250233 -0.309624 -3.118750 42 1 0 -3.528025 2.336146 2.298750 43 1 0 3.116161 -1.435534 3.189718 44 1 0 -2.627408 4.577376 -1.105612 45 1 0 5.118932 -0.893790 2.301333 46 1 0 3.130210 -0.150754 -1.441480 47 1 0 7.251151 -0.179552 1.321778 48 1 0 5.281585 0.568321 -2.439316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799380 4.697005 0.000000 4 O 4.664944 4.289592 6.326047 0.000000 5 N 5.154153 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346536 8.760750 3.148392 4.821471 7 N 6.012488 4.804829 6.617574 2.798714 1.362852 8 N 7.242310 5.062776 6.488082 4.816394 2.198443 9 N 9.384058 12.888424 15.862791 9.586143 11.101256 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741713 2.981237 6.412023 2.421941 1.458592 13 C 5.065700 2.381224 4.152959 2.433504 2.951431 14 C 3.921366 4.092604 6.409381 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047154 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521138 17 C 6.310493 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282993 10.028958 4.436294 5.692388 19 C 6.574146 2.343102 2.354211 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043637 3.893276 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188227 5.935538 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662825 11.190488 5.228353 6.634780 25 C 7.157121 5.455755 6.714956 4.048446 2.101200 26 C 4.722808 8.749703 12.494587 6.593226 7.747518 27 C 5.000042 8.100054 11.141032 4.954596 6.728131 28 C 6.100674 10.028021 13.603113 7.516998 8.763988 29 C 6.319861 9.464603 12.365699 6.123481 7.873539 30 C 6.794617 10.356808 13.551639 7.321197 8.826811 31 C 8.221954 11.749295 14.814350 8.546852 10.061767 32 H 2.777720 2.336900 6.101516 3.316753 4.136232 33 H 3.335408 3.898494 7.469086 2.615066 2.077556 34 H 3.494956 2.318800 6.359769 3.368894 2.063781 35 H 4.400183 4.956063 6.960850 2.559918 5.236467 36 H 4.789079 3.898786 5.474519 3.134638 5.219755 37 H 3.803981 4.595245 7.095772 3.871166 5.975670 38 H 5.272424 4.631090 6.425662 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344145 3.878646 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952767 3.522307 6.184251 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235953 6.770065 44 H 8.088943 6.459042 7.225402 4.645413 3.142838 45 H 4.451577 8.718366 12.727231 7.085485 7.982616 46 H 4.934782 7.491095 10.226273 4.038628 6.095112 47 H 6.796705 10.879872 14.592093 8.551517 9.658428 48 H 7.142982 9.944825 12.488471 6.279231 8.185989 6 7 8 9 10 6 N 0.000000 7 N 5.101880 0.000000 8 N 6.975902 2.262398 0.000000 9 N 7.636602 10.692221 12.670183 0.000000 10 C 3.250220 3.008282 4.536311 10.424666 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595249 2.448781 3.626198 10.462139 1.555470 13 C 4.699197 3.474892 4.472069 11.876744 1.542523 14 C 3.052668 5.432982 7.086316 10.152014 2.572171 15 C 1.300090 4.923004 6.534172 8.898755 2.579136 16 C 5.544999 4.371502 4.769026 12.974212 2.584728 17 C 5.536630 3.756598 4.790359 12.281389 2.561159 18 C 1.385154 6.022123 7.786964 6.883015 4.476415 19 C 6.880079 5.300933 5.333121 14.277378 3.879280 20 C 6.874155 4.791661 5.348512 13.640546 3.859031 21 C 6.071748 2.209496 1.328148 12.279023 3.633384 22 C 2.321416 6.534186 8.006598 7.792518 4.860430 23 C 7.429897 5.449926 5.580458 14.556490 4.346108 24 C 2.464547 6.722087 8.616136 5.408919 5.583840 25 C 6.411848 1.326968 1.359084 11.713789 4.165302 26 C 3.758836 7.883704 9.661166 4.843265 6.870195 27 C 2.843988 6.541687 8.618386 4.844026 5.651884 28 C 4.896415 8.738478 10.580458 3.518798 7.971448 29 C 4.232251 7.544387 9.633637 3.518949 6.944353 30 C 5.093013 8.592691 10.574068 2.595936 8.010792 31 C 6.490432 9.720815 11.705180 1.164516 9.329738 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968417 2.749477 4.169362 9.488187 2.168208 34 H 4.087223 3.319520 3.931689 11.155371 2.198928 35 H 2.835086 5.341511 7.232439 9.379334 2.853728 36 H 4.090546 5.570326 7.055242 11.122223 2.787721 37 H 3.281241 6.433162 8.042277 10.192703 3.519002 38 H 3.805831 1.943884 4.081958 9.750448 1.947738 39 H 5.319157 3.592440 5.007117 11.589974 2.726087 40 H 7.606747 6.137195 5.892877 15.111516 4.740107 41 H 7.619243 5.362332 5.928730 14.056468 4.728937 42 H 6.427204 3.239001 2.155334 12.892543 4.038886 43 H 3.364692 7.402524 8.758942 7.761294 5.882735 44 H 7.114071 2.106050 2.154574 11.863643 5.001801 45 H 4.121911 8.284713 9.902295 5.642984 7.158237 46 H 2.464680 5.823997 7.986018 5.660257 4.879811 47 H 5.861764 9.675672 11.437160 3.502294 8.946346 48 H 4.859370 7.690118 9.841811 3.502637 7.271580 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830301 4.512657 17 C 3.595818 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488144 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852929 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642786 6.244138 4.770301 2.452292 23 C 5.093998 5.107363 2.803640 5.200569 6.560048 24 C 4.962841 5.603380 7.088692 5.365092 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185607 26 C 6.198079 6.732817 8.383652 6.650047 4.749591 27 C 5.245442 5.865454 7.108914 5.409893 4.138223 28 C 7.392307 7.861856 9.489776 7.729417 5.999481 29 C 6.610727 7.130309 8.379848 6.687435 5.526620 30 C 7.577021 8.042886 9.495500 7.752633 6.331795 31 C 8.953959 9.365212 10.796297 9.062240 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163651 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987908 40 H 5.161690 5.108049 3.433496 5.622496 6.488387 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663326 43 H 4.967850 5.528446 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385712 6.901351 8.648648 6.959671 4.881139 46 H 4.594426 5.280573 6.270757 4.645603 3.732075 47 H 8.330915 8.756741 10.470220 8.705897 6.895193 48 H 7.071353 7.565081 8.629158 7.012031 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349135 6.862216 4.599585 5.043263 22 C 6.704690 7.352600 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852174 1.474276 9.311258 9.223083 25 C 4.978981 4.408324 7.282290 5.663762 5.153867 26 C 9.169269 9.210803 2.517325 10.538449 10.578885 27 C 8.163125 7.639651 2.491490 9.469037 9.013879 28 C 10.367613 10.208159 3.789811 11.729837 11.589796 29 C 9.485684 8.809739 3.773640 10.775165 10.174508 30 C 10.517383 10.035923 4.287102 11.845267 11.413817 31 C 11.864772 11.255449 5.718507 13.178618 12.624205 32 H 2.750897 3.876256 4.322156 3.984881 4.845093 33 H 4.150763 4.513165 3.659594 5.485802 5.770649 34 H 2.899228 4.129367 4.836611 4.174889 5.123202 35 H 4.565011 3.869971 4.131133 5.585959 5.018161 36 H 3.362845 3.040207 5.372690 4.148720 3.879368 37 H 4.544098 4.663769 4.312591 5.509217 5.608113 38 H 4.045938 2.920623 4.973364 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758637 4.831677 7.139719 4.450825 5.403224 43 H 7.626685 8.394308 2.219661 8.967366 9.645774 44 H 5.869245 4.967886 7.983629 6.454358 5.624058 45 H 9.290040 9.599441 2.749768 10.661448 10.941691 46 H 7.407758 6.687156 2.681326 8.668661 8.049186 47 H 11.295228 11.234977 4.663498 12.666211 12.615493 48 H 9.825491 8.892493 4.640289 11.060897 10.224649 21 22 23 24 25 21 C 0.000000 22 C 6.943748 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839761 2.544290 9.852858 0.000000 25 C 2.099300 7.726475 5.714978 7.955401 0.000000 26 C 8.875162 3.033593 11.155462 1.407359 9.061662 27 C 8.005781 3.787587 9.819191 1.406742 7.766146 28 C 9.906598 4.420053 12.263448 2.432184 9.876989 29 C 9.132880 4.971545 11.056252 2.432801 8.698251 30 C 10.030211 5.233262 12.225951 2.812984 9.717299 31 C 11.251799 6.640946 13.499043 4.244404 10.786707 32 H 4.990051 4.226806 4.861769 5.705606 6.084205 33 H 3.204177 3.880205 6.150010 4.680585 3.884507 34 H 2.654903 4.680617 5.113580 6.093704 4.152867 35 H 6.456106 4.891784 5.747510 4.941340 6.583142 36 H 6.208144 5.794541 4.340703 6.430784 6.653404 37 H 7.054753 4.629006 5.956886 5.383527 7.647210 38 H 3.701922 5.725663 5.151949 5.657166 3.169139 39 H 4.719679 7.344114 3.376254 7.485187 4.333124 40 H 5.114512 8.551393 2.165327 10.020869 6.413972 41 H 5.820790 9.491719 2.147167 9.899292 5.615323 42 H 1.080709 7.015490 5.214596 8.233774 3.158159 43 H 7.691471 1.079839 9.873626 2.951799 8.542230 44 H 3.144191 8.541928 6.317293 8.514283 1.081201 45 H 9.025785 2.735237 11.396478 2.167969 9.439332 46 H 7.415003 4.055583 8.920468 2.150531 7.071677 47 H 10.751721 5.077398 13.250585 3.414141 10.781581 48 H 9.458836 5.912898 11.210298 3.415039 8.798338 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831111 6.161352 8.101707 7.543623 8.420741 33 H 5.753134 5.001391 6.857091 6.237612 7.073165 34 H 7.117985 6.557247 8.337206 7.862522 8.673859 35 H 6.287019 4.730641 7.231977 5.922378 7.082211 36 H 7.731979 6.402558 8.796789 7.649073 8.767491 37 H 6.554513 5.575732 7.657499 6.834744 7.786499 38 H 6.978247 5.316529 7.832690 6.389664 7.582390 39 H 8.873333 7.093617 9.763103 8.171229 9.456942 40 H 11.189109 10.287423 12.429442 11.621098 12.635042 41 H 11.280719 9.560068 12.219476 10.643710 11.936064 42 H 9.201867 8.560014 10.313864 9.743654 10.567767 43 H 2.922725 4.331397 4.262083 5.333498 5.311484 44 H 9.617328 8.175439 10.319305 8.984300 10.033925 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391510 3.253421 0.000000 34 H 10.035054 2.624603 1.777895 0.000000 35 H 8.327129 3.063754 4.293682 4.776393 0.000000 36 H 10.051184 2.499672 4.737256 4.548961 1.775327 37 H 9.100359 2.477619 4.869489 4.902229 1.773601 38 H 8.749116 4.050800 2.623462 3.475720 3.515340 39 H 10.607604 4.338711 4.556628 4.591119 3.577913 40 H 13.995232 4.506994 6.160087 4.655283 6.451552 41 H 13.084068 5.825244 6.625250 6.122083 5.582200 42 H 11.835779 4.954638 3.585172 2.555092 6.888365 43 H 6.648648 5.159466 4.729088 5.471394 5.943889 44 H 11.004849 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864615 5.936712 7.126563 6.755742 46 H 4.603403 5.596522 4.538611 6.066331 3.864341 47 H 2.682276 8.978473 7.732608 9.167353 8.254008 48 H 2.681948 8.070713 6.738329 8.390527 6.131544 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744478 2.431735 0.000000 40 H 4.945106 6.147862 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468388 7.230286 4.530651 5.379825 4.749976 43 H 6.824720 5.582051 6.726630 8.407054 9.393809 44 H 7.344636 8.397323 3.695712 4.728299 7.239857 45 H 8.044839 6.774751 7.494871 9.373488 11.223217 46 H 5.568637 4.952983 4.426618 6.084780 9.539671 47 H 9.784089 8.576094 8.855110 10.816770 13.327642 48 H 7.891406 7.240260 6.482616 8.148008 11.964933 41 42 43 44 45 41 H 0.000000 42 H 6.270200 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900399 4.174195 9.359141 0.000000 45 H 11.714868 9.230512 2.256946 10.077038 0.000000 46 H 8.548118 8.031569 4.806127 7.457760 4.302994 47 H 13.267246 11.111879 4.707954 11.229715 2.452758 48 H 10.590166 10.157938 6.355354 8.966797 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365217904 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1122. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2446 918. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2371 1760. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000561 -0.000003395 -0.000002513 2 9 0.000000439 -0.000002917 -0.000000839 3 9 -0.000000133 0.000000844 -0.000000237 4 8 -0.000000292 0.000001624 0.000000696 5 7 -0.000000154 -0.000001184 0.000003117 6 7 -0.000000158 -0.000000217 -0.000001369 7 7 -0.000000598 0.000000209 0.000004403 8 7 -0.000000628 -0.000001387 0.000005951 9 7 -0.000000572 0.000003483 0.000000084 10 6 -0.000000038 -0.000000098 0.000000132 11 6 0.000000389 -0.000000482 -0.000001733 12 6 0.000000044 -0.000001601 0.000001471 13 6 -0.000000068 0.000000173 -0.000000036 14 6 0.000000219 0.000001156 -0.000003166 15 6 0.000000476 -0.000001076 -0.000002005 16 6 0.000000296 -0.000001212 -0.000000514 17 6 -0.000000197 0.000001858 0.000000490 18 6 0.000000337 -0.000001010 -0.000001902 19 6 0.000000200 -0.000001081 -0.000000476 20 6 -0.000000268 0.000002131 0.000000261 21 6 -0.000000066 -0.000002543 0.000004339 22 6 0.000000615 -0.000002885 -0.000001977 23 6 -0.000000068 0.000000634 -0.000000144 24 6 0.000000149 -0.000000085 -0.000001372 25 6 -0.000000454 -0.000000050 0.000005586 26 6 0.000000352 -0.000000989 -0.000001468 27 6 -0.000000113 0.000001777 -0.000000806 28 6 0.000000174 -0.000000063 -0.000001169 29 6 -0.000000331 0.000002681 -0.000000395 30 6 -0.000000318 0.000001744 -0.000000583 31 6 -0.000000014 0.000002850 -0.000000393 32 1 0.000000484 -0.000001632 -0.000002396 33 1 -0.000000022 -0.000001677 0.000001582 34 1 0.000000265 -0.000002909 0.000000989 35 1 0.000000007 0.000002261 -0.000002750 36 1 0.000000177 0.000001541 -0.000003265 37 1 0.000000408 0.000000742 -0.000004582 38 1 -0.000000406 0.000001620 0.000001960 39 1 -0.000000471 0.000002995 0.000000710 40 1 0.000000359 -0.000002217 -0.000000880 41 1 -0.000000499 0.000003428 0.000000579 42 1 -0.000000005 -0.000003659 0.000003914 43 1 0.000000819 -0.000003882 -0.000002262 44 1 -0.000000907 0.000001129 0.000006776 45 1 0.000000499 -0.000002404 -0.000001917 46 1 -0.000000236 0.000002419 -0.000000582 47 1 0.000000249 -0.000000742 -0.000001335 48 1 -0.000000500 0.000004099 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006776 RMS 0.000001852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000051 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 Trust test= 0.00D+00 RLast= 1.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-3.29754834D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.14788 0.85212 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 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 0.00000 2.50984 R14 2.56830 0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 0.00000 -0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 0.00000 0.00000 -0.00000 0.00000 2.04224 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 -0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 -0.00000 2.65839 R48 2.04913 0.00000 -0.00000 0.00000 -0.00000 2.04913 R49 2.65593 0.00000 -0.00000 0.00000 -0.00000 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1.88943 A36 1.97868 0.00000 -0.00000 0.00000 0.00000 1.97868 A37 2.10636 0.00000 0.00000 -0.00000 0.00000 2.10636 A38 2.19751 -0.00000 -0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 0.00000 -0.00000 0.00000 0.00000 2.16133 A42 2.13342 0.00000 -0.00000 0.00000 0.00000 2.13342 A43 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 -0.00000 -0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 -0.00000 0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 0.00000 -0.00000 0.00000 0.00000 2.07744 A47 2.20724 -0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 0.00000 -0.00000 0.00000 -0.00000 2.11148 A50 2.12536 0.00000 0.00000 0.00000 0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 0.00000 2.06720 A52 2.12069 0.00000 -0.00000 0.00000 0.00000 2.12069 A53 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 -0.00000 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2.11165 A73 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A74 2.09633 0.00000 -0.00000 0.00000 0.00000 2.09633 A75 2.09266 -0.00000 0.00000 -0.00000 -0.00000 2.09266 A76 2.09768 0.00000 -0.00000 0.00000 -0.00000 2.09768 A77 2.09285 0.00000 0.00000 0.00000 0.00000 2.09285 A78 2.09223 0.00000 0.00000 0.00000 0.00000 2.09223 A79 2.09860 0.00000 -0.00000 0.00000 -0.00000 2.09860 A80 2.09236 -0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.08924 0.00000 0.00000 0.00000 0.00000 2.08924 A82 2.09637 -0.00000 0.00000 -0.00000 -0.00000 2.09637 A83 2.09757 0.00000 -0.00000 0.00000 -0.00000 2.09757 A84 3.14151 -0.00000 -0.00000 0.00000 -0.00000 3.14151 A85 3.14131 0.00000 -0.00000 0.00000 0.00000 3.14131 D1 0.00675 -0.00000 -0.00000 0.00000 -0.00000 0.00675 D2 3.11220 -0.00000 -0.00000 -0.00000 -0.00000 3.11220 D3 -0.00332 0.00000 -0.00000 0.00000 -0.00000 -0.00332 D4 3.13704 0.00000 -0.00000 -0.00000 -0.00000 3.13704 D5 -2.79976 -0.00000 -0.00000 0.00000 0.00000 -2.79976 D6 -0.72222 0.00000 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1.00937 D60 -3.12120 0.00000 -0.00000 -0.00000 -0.00000 -3.12120 D61 1.05662 0.00000 -0.00000 -0.00000 -0.00000 1.05662 D62 -1.02960 0.00000 -0.00000 -0.00000 -0.00000 -1.02961 D63 1.96069 0.00000 -0.00000 0.00000 -0.00000 1.96069 D64 -1.22187 0.00000 -0.00000 0.00000 -0.00000 -1.22187 D65 -2.13111 0.00000 -0.00000 0.00000 -0.00000 -2.13111 D66 0.96952 -0.00000 -0.00000 0.00000 -0.00000 0.96951 D67 -0.07615 0.00000 -0.00000 0.00000 -0.00000 -0.07615 D68 3.02448 -0.00000 -0.00000 0.00000 -0.00000 3.02448 D69 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D70 3.14095 0.00000 0.00000 -0.00000 0.00000 3.14095 D71 3.13585 -0.00000 0.00000 0.00000 0.00000 3.13585 D72 -0.00472 0.00000 0.00000 0.00000 0.00000 -0.00472 D73 -3.14129 -0.00000 -0.00000 0.00000 -0.00000 -3.14129 D74 0.00772 -0.00000 -0.00000 0.00000 -0.00000 0.00772 D75 0.00429 -0.00000 -0.00000 -0.00000 -0.00000 0.00429 D76 -3.12988 0.00000 -0.00000 0.00000 -0.00000 -3.12988 D77 -3.13875 0.00000 -0.00000 -0.00000 -0.00000 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D96 -3.14003 -0.00000 -0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 -0.00206 0.00000 0.00000 0.00000 0.00000 -0.00206 D99 -0.00195 0.00000 -0.00000 0.00000 0.00000 -0.00195 D100 3.13818 -0.00000 0.00000 -0.00000 0.00000 3.13818 D101 -3.13941 -0.00000 0.00000 -0.00000 0.00000 -3.13941 D102 0.00553 0.00000 0.00000 -0.00000 0.00000 0.00553 D103 0.00168 -0.00000 0.00000 -0.00000 0.00000 0.00168 D104 -3.13656 0.00000 0.00000 -0.00000 0.00000 -3.13656 D105 3.13987 -0.00000 -0.00000 0.00000 -0.00000 3.13987 D106 -0.00021 0.00000 -0.00000 0.00000 -0.00000 -0.00021 D107 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 -0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 0.00000 -0.00000 -0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13730 -0.00000 -0.00000 -0.00000 -0.00000 3.13730 D112 -0.00266 -0.00000 -0.00000 0.00000 -0.00000 -0.00266 D113 0.00012 0.00000 0.00000 -0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 -0.00000 0.00000 -3.14075 D115 3.14018 0.00000 -0.00000 0.00000 0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.447196D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778957 2.571630 2 9 0 -3.577955 -1.141545 1.742130 3 9 0 -7.049220 -1.128226 -1.422043 4 8 0 -0.882561 0.275595 -1.278990 5 7 0 -2.123231 2.064599 0.713507 6 7 0 1.551769 -1.020309 0.239903 7 7 0 -1.800106 2.771373 -0.406059 8 7 0 -3.448407 3.818607 0.736240 9 7 0 8.669039 0.995219 -1.657413 10 6 0 -1.573942 -0.217074 -0.145676 11 6 0 -0.893068 -1.575051 0.259508 12 6 0 -1.444159 0.809579 1.015628 13 6 0 -3.058589 -0.466742 -0.481634 14 6 0 -0.817743 -2.545978 -0.933351 15 6 0 0.480080 -1.401025 0.869800 16 6 0 -3.987632 -0.912022 0.464212 17 6 0 -3.547641 -0.258100 -1.777351 18 6 0 2.666313 -0.991902 1.061874 19 6 0 -5.326999 -1.141934 0.182974 20 6 0 -4.884458 -0.474656 -2.111955 21 6 0 -3.106113 2.705548 1.374919 22 6 0 2.426611 -1.372698 2.361093 23 6 0 -5.751805 -0.913173 -1.120133 24 6 0 3.961480 -0.571614 0.496728 25 6 0 -2.626080 3.808184 -0.345786 26 6 0 5.140289 -0.573703 1.265535 27 6 0 4.034180 -0.154750 -0.844862 28 6 0 6.350451 -0.172414 0.718029 29 6 0 5.239584 0.248512 -1.403893 30 6 0 6.409268 0.242993 -0.624709 31 6 0 7.655326 0.657650 -1.194240 32 1 0 -1.532357 -2.017114 1.027978 33 1 0 -0.385855 1.023951 1.176986 34 1 0 -1.875808 0.421020 1.936871 35 1 0 -0.169072 -2.144307 -1.712799 36 1 0 -1.810876 -2.717457 -1.355361 37 1 0 -0.414375 -3.507615 -0.605154 38 1 0 -1.073540 1.232836 -1.346109 39 1 0 -2.850971 0.076245 -2.536222 40 1 0 -6.007232 -1.485319 0.952557 41 1 0 -5.250231 -0.309624 -3.118752 42 1 0 -3.528028 2.336146 2.298749 43 1 0 3.116162 -1.435531 3.189719 44 1 0 -2.627407 4.577376 -1.105612 45 1 0 5.118934 -0.893798 2.301330 46 1 0 3.130208 -0.150747 -1.441478 47 1 0 7.251153 -0.179560 1.321774 48 1 0 5.281583 0.568327 -2.439315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799382 4.697005 0.000000 4 O 4.664943 4.289592 6.326047 0.000000 5 N 5.154153 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346536 8.760749 3.148391 4.821471 7 N 6.012487 4.804830 6.617575 2.798714 1.362852 8 N 7.242310 5.062776 6.488081 4.816394 2.198443 9 N 9.384058 12.888425 15.862790 9.586142 11.101258 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741712 2.981237 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433503 2.951431 14 C 3.921366 4.092603 6.409380 2.843404 5.066939 15 C 1.766359 4.158838 7.875108 3.047153 4.337305 16 C 5.270368 1.361466 3.602502 3.753753 3.521138 17 C 6.310493 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282994 10.028958 4.436293 5.692389 19 C 6.574147 2.343101 2.354212 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043637 3.893276 6.170001 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188226 5.935538 23 C 7.539404 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662827 11.190488 5.228352 6.634781 25 C 7.157120 5.455755 6.714956 4.048446 2.101200 26 C 4.722808 8.749706 12.494587 6.593226 7.747522 27 C 5.000042 8.100054 11.141030 4.954594 6.728130 28 C 6.100674 10.028023 13.603113 7.516998 8.763991 29 C 6.319861 9.464603 12.365697 6.123479 7.873538 30 C 6.794617 10.356809 13.551638 7.321196 8.826812 31 C 8.221954 11.749296 14.814349 8.546850 10.061768 32 H 2.777720 2.336900 6.101517 3.316753 4.136231 33 H 3.335407 3.898494 7.469086 2.615066 2.077556 34 H 3.494957 2.318800 6.359769 3.368894 2.063781 35 H 4.400184 4.956062 6.960848 2.559918 5.236467 36 H 4.789079 3.898784 5.474518 3.134639 5.219755 37 H 3.803981 4.595244 7.095771 3.871167 5.975670 38 H 5.272423 4.631090 6.425662 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344145 3.878646 40 H 6.968911 2.577400 2.617629 5.860279 5.267307 41 H 8.409396 5.207377 2.604860 4.775327 5.486462 42 H 5.952768 3.522307 6.184250 4.903528 2.135459 43 H 2.455541 6.855154 11.166816 6.235952 6.770065 44 H 8.088943 6.459042 7.225403 4.645413 3.142838 45 H 4.451577 8.718369 12.727232 7.085485 7.982622 46 H 4.934782 7.491094 10.226271 4.038624 6.095108 47 H 6.796705 10.879875 14.592093 8.551517 9.658433 48 H 7.142982 9.944825 12.488468 6.279228 8.185987 6 7 8 9 10 6 N 0.000000 7 N 5.101880 0.000000 8 N 6.975902 2.262398 0.000000 9 N 7.636602 10.692222 12.670185 0.000000 10 C 3.250220 3.008282 4.536311 10.424666 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595250 2.448780 3.626198 10.462141 1.555470 13 C 4.699197 3.474893 4.472069 11.876743 1.542523 14 C 3.052668 5.432982 7.086316 10.152013 2.572171 15 C 1.300090 4.923004 6.534172 8.898755 2.579135 16 C 5.544999 4.371503 4.769026 12.974213 2.584728 17 C 5.536629 3.756598 4.790358 12.281387 2.561159 18 C 1.385154 6.022123 7.786965 6.883015 4.476415 19 C 6.880079 5.300934 5.333121 14.277378 3.879280 20 C 6.874154 4.791661 5.348511 13.640544 3.859031 21 C 6.071749 2.209496 1.328148 12.279026 3.633383 22 C 2.321416 6.534186 8.006599 7.792518 4.860430 23 C 7.429897 5.449927 5.580458 14.556489 4.346108 24 C 2.464547 6.722087 8.616137 5.408919 5.583841 25 C 6.411848 1.326968 1.359084 11.713789 4.165302 26 C 3.758836 7.883707 9.661171 4.843265 6.870196 27 C 2.843988 6.541684 8.618385 4.844026 5.651883 28 C 4.896415 8.738480 10.580463 3.518798 7.971449 29 C 4.232251 7.544384 9.633636 3.518949 6.944352 30 C 5.093013 8.592691 10.574070 2.595936 8.010792 31 C 6.490432 9.720815 11.705182 1.164516 9.329738 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968419 2.749477 4.169362 9.488190 2.168208 34 H 4.087225 3.319520 3.931689 11.155374 2.198928 35 H 2.835086 5.341511 7.232439 9.379333 2.853728 36 H 4.090546 5.570327 7.055242 11.122222 2.787722 37 H 3.281240 6.433162 8.042277 10.192702 3.519002 38 H 3.805831 1.943884 4.081958 9.750447 1.947738 39 H 5.319156 3.592440 5.007116 11.589972 2.726087 40 H 7.606747 6.137195 5.892878 15.111516 4.740107 41 H 7.619242 5.362332 5.928729 14.056465 4.728937 42 H 6.427206 3.239001 2.155334 12.892546 4.038886 43 H 3.364692 7.402523 8.758943 7.761294 5.882735 44 H 7.114070 2.106050 2.154574 11.863643 5.001801 45 H 4.121911 8.284717 9.902302 5.642984 7.158239 46 H 2.464680 5.823991 7.986013 5.660257 4.879809 47 H 5.861764 9.675676 11.437166 3.502294 8.946347 48 H 4.859371 7.690114 9.841808 3.502637 7.271579 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830300 4.512658 17 C 3.595819 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488146 5.952538 4.305196 2.232462 19 C 4.455692 4.424721 2.458307 4.852928 5.853292 20 C 4.771363 4.823556 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675932 6.176024 5.475388 22 C 3.934193 4.642787 6.244138 4.770301 2.452292 23 C 5.093998 5.107363 2.803640 5.200568 6.560048 24 C 4.962841 5.603381 7.088692 5.365091 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185607 26 C 6.198079 6.732821 8.383652 6.650046 4.749590 27 C 5.245442 5.865454 7.108912 5.409894 4.138223 28 C 7.392307 7.861859 9.489776 7.729416 5.999481 29 C 6.610727 7.130309 8.379846 6.687436 5.526620 30 C 7.577021 8.042888 9.495499 7.752632 6.331795 31 C 8.953959 9.365214 10.796297 9.062240 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786328 1.089031 2.834829 4.261543 3.163652 35 H 2.176745 4.218483 3.560800 1.090713 2.764722 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724992 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987907 40 H 5.161689 5.108049 3.433496 5.622494 6.488387 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663327 43 H 4.967850 5.528447 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021396 45 H 6.385711 6.901356 8.648649 6.959669 4.881139 46 H 4.594426 5.280571 6.270754 4.645605 3.732075 47 H 8.330915 8.756745 10.470221 8.705895 6.895193 48 H 7.071353 7.565080 8.629157 7.012033 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871163 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349134 6.862218 4.599585 5.043263 22 C 6.704692 7.352600 1.374930 8.057041 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852173 1.474276 9.311259 9.223082 25 C 4.978982 4.408324 7.282290 5.663763 5.153867 26 C 9.169270 9.210803 2.517325 10.538450 10.578885 27 C 8.163125 7.639648 2.491490 9.469036 9.013877 28 C 10.367614 10.208158 3.789811 11.729838 11.589795 29 C 9.485683 8.809737 3.773640 10.775164 10.174506 30 C 10.517383 10.035922 4.287102 11.845267 11.413815 31 C 11.864772 11.255447 5.718507 13.178618 12.624203 32 H 2.750898 3.876257 4.322156 3.984881 4.845094 33 H 4.150763 4.513165 3.659596 5.485802 5.770649 34 H 2.899228 4.129367 4.836613 4.174889 5.123202 35 H 4.565009 3.869970 4.131132 5.585957 5.018159 36 H 3.362843 3.040207 5.372689 4.148718 3.879368 37 H 4.544097 4.663769 4.312590 5.509216 5.608113 38 H 4.045938 2.920623 4.973363 5.105834 4.245603 39 H 3.357272 1.083061 6.672904 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978574 3.405881 1.083820 42 H 3.758637 4.831676 7.139721 4.450825 5.403223 43 H 7.626686 8.394308 2.219662 8.967368 9.645774 44 H 5.869246 4.967886 7.983628 6.454359 5.624058 45 H 9.290042 9.599441 2.749768 10.661450 10.941692 46 H 7.407756 6.687153 2.681326 8.668659 8.049182 47 H 11.295230 11.234977 4.663498 12.666212 12.615492 48 H 9.825490 8.892490 4.640289 11.060895 10.224645 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839763 2.544290 9.852857 0.000000 25 C 2.099300 7.726475 5.714978 7.955401 0.000000 26 C 8.875167 3.033593 11.155463 1.407359 9.061665 27 C 8.005780 3.787587 9.819189 1.406742 7.766144 28 C 9.906603 4.420053 12.263448 2.432184 9.876992 29 C 9.132880 4.971545 11.056250 2.432801 8.698249 30 C 10.030213 5.233262 12.225950 2.812984 9.717299 31 C 11.251802 6.640946 13.499042 4.244404 10.786707 32 H 4.990051 4.226806 4.861770 5.705606 6.084205 33 H 3.204177 3.880206 6.150010 4.680587 3.884507 34 H 2.654903 4.680619 5.113579 6.093706 4.152867 35 H 6.456106 4.891783 5.747508 4.941339 6.583142 36 H 6.208144 5.794541 4.340701 6.430783 6.653404 37 H 7.054753 4.629005 5.956886 5.383526 7.647210 38 H 3.701922 5.725662 5.151949 5.657165 3.169139 39 H 4.719677 7.344113 3.376254 7.485185 4.333123 40 H 5.114512 8.551395 2.165327 10.020870 6.413973 41 H 5.820789 9.491719 2.147167 9.899290 5.615323 42 H 1.080709 7.015492 5.214596 8.233777 3.158159 43 H 7.691472 1.079839 9.873628 2.951799 8.542230 44 H 3.144191 8.541927 6.317293 8.514283 1.081201 45 H 9.025793 2.735237 11.396479 2.167969 9.439338 46 H 7.415000 4.055583 8.920466 2.150531 7.071671 47 H 10.751727 5.077398 13.250585 3.414141 10.781586 48 H 9.458834 5.912898 11.210295 3.415039 8.798333 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753138 5.001391 6.857095 6.237612 7.073168 34 H 7.117989 6.557248 8.337210 7.862523 8.673861 35 H 6.287017 4.730642 7.231976 5.922379 7.082210 36 H 7.731977 6.402559 8.796787 7.649074 8.767491 37 H 6.554510 5.575733 7.657497 6.834744 7.786498 38 H 6.978247 5.316526 7.832691 6.389662 7.582390 39 H 8.873332 7.093614 9.763102 8.171226 9.456940 40 H 11.189111 10.287423 12.429443 11.621097 12.635043 41 H 11.280718 9.560065 12.219474 10.643706 11.936061 42 H 9.201873 8.560014 10.313870 9.743655 10.567770 43 H 2.922725 4.331397 4.262083 5.333498 5.311484 44 H 9.617331 8.175436 10.319308 8.984297 10.033925 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391512 3.253421 0.000000 34 H 10.035056 2.624603 1.777895 0.000000 35 H 8.327128 3.063754 4.293682 4.776394 0.000000 36 H 10.051183 2.499672 4.737257 4.548961 1.775327 37 H 9.100358 2.477619 4.869489 4.902229 1.773601 38 H 8.749115 4.050800 2.623462 3.475721 3.515341 39 H 10.607602 4.338712 4.556628 4.591119 3.577912 40 H 13.995232 4.506994 6.160087 4.655283 6.451550 41 H 13.084065 5.825245 6.625250 6.122082 5.582198 42 H 11.835782 4.954638 3.585173 2.555092 6.888364 43 H 6.648648 5.159466 4.729087 5.471396 5.943889 44 H 11.004849 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864615 5.936717 7.126569 6.755739 46 H 4.603403 5.596522 4.538609 6.066329 3.864343 47 H 2.682276 8.978473 7.732612 9.167358 8.254006 48 H 2.681948 8.070713 6.738329 8.390527 6.131545 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206400 4.744478 2.431735 0.000000 40 H 4.945104 6.147861 6.083876 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468387 7.230286 4.530650 5.379824 4.749976 43 H 6.824720 5.582051 6.726628 8.407053 9.393811 44 H 7.344636 8.397323 3.695711 4.728298 7.239858 45 H 8.044837 6.774747 7.494873 9.373488 11.223219 46 H 5.568639 4.952986 4.426613 6.084776 9.539670 47 H 9.784087 8.576090 8.855111 10.816769 13.327644 48 H 7.891408 7.240262 6.482612 8.148004 11.964932 41 42 43 44 45 41 H 0.000000 42 H 6.270199 0.000000 43 H 10.538549 7.691855 0.000000 44 H 5.900398 4.174195 9.359140 0.000000 45 H 11.714868 9.230520 2.256947 10.077043 0.000000 46 H 8.548114 8.031566 4.806127 7.457753 4.302994 47 H 13.267245 11.111886 4.707954 11.229719 2.452758 48 H 10.590162 10.157937 6.355354 8.966792 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365123787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2789. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 1349 325. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2789. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1288 575. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000693 -0.000003400 -0.000002402 2 9 0.000000458 -0.000002922 -0.000000806 3 9 -0.000000066 0.000000858 -0.000000216 4 8 -0.000000262 0.000001587 0.000000638 5 7 -0.000000206 -0.000001325 0.000003307 6 7 0.000000221 -0.000000099 -0.000001523 7 7 -0.000000480 0.000000275 0.000004148 8 7 -0.000000437 -0.000001569 0.000005900 9 7 -0.000000377 0.000003554 -0.000000003 10 6 0.000000003 -0.000000056 0.000000087 11 6 0.000000257 -0.000000503 -0.000001874 12 6 0.000000045 -0.000001639 0.000001469 13 6 -0.000000010 0.000000182 0.000000013 14 6 0.000000209 0.000001118 -0.000003195 15 6 0.000000359 -0.000001129 -0.000001839 16 6 0.000000174 -0.000001253 -0.000000440 17 6 -0.000000287 0.000001862 0.000000349 18 6 0.000000284 -0.000001070 -0.000001658 19 6 0.000000188 -0.000001062 -0.000000534 20 6 -0.000000302 0.000002112 0.000000310 21 6 -0.000000216 -0.000002286 0.000004304 22 6 0.000000598 -0.000002858 -0.000002145 23 6 -0.000000062 0.000000641 -0.000000153 24 6 0.000000156 -0.000000102 -0.000001312 25 6 -0.000000669 0.000000074 0.000005758 26 6 0.000000321 -0.000000959 -0.000001510 27 6 -0.000000109 0.000001742 -0.000000785 28 6 0.000000148 -0.000000007 -0.000001271 29 6 -0.000000185 0.000002674 -0.000000359 30 6 -0.000000101 0.000001810 -0.000000651 31 6 -0.000000538 0.000002673 -0.000000159 32 1 0.000000456 -0.000001645 -0.000002352 33 1 0.000000045 -0.000001671 0.000001583 34 1 0.000000245 -0.000002931 0.000001020 35 1 0.000000025 0.000002284 -0.000002755 36 1 0.000000165 0.000001548 -0.000003259 37 1 0.000000413 0.000000739 -0.000004563 38 1 -0.000000426 0.000001646 0.000001991 39 1 -0.000000447 0.000002995 0.000000706 40 1 0.000000372 -0.000002210 -0.000000883 41 1 -0.000000486 0.000003427 0.000000590 42 1 0.000000030 -0.000003670 0.000003886 43 1 0.000000729 -0.000003882 -0.000002356 44 1 -0.000000882 0.000001076 0.000006789 45 1 0.000000502 -0.000002377 -0.000001940 46 1 -0.000000241 0.000002404 -0.000000600 47 1 0.000000215 -0.000000729 -0.000001333 48 1 -0.000000518 0.000004078 0.000000027 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006789 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000018 Search for a local minimum. Step number 128 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 128 DE= 5.59D-11 DEPred=-2.45D-12 R=-2.29D+01 Trust test=-2.29D+01 RLast= 9.54D-06 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-2.17010297D-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: 0.94714 0.05286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 0.00000 -0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 -0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 -0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 -0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 -0.00000 -0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 0.00000 -0.00000 0.00000 0.00000 2.10133 A4 1.90669 -0.00000 -0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 -0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 -0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 -0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 -0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 -0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 1.95457 A22 1.88910 -0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 -0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 0.00000 -0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 0.00000 0.00000 -0.00000 -0.00000 1.90629 A27 2.14550 -0.00000 -0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 0.00000 -0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 -0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 -0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 0.00000 0.00000 1.97868 A37 2.10636 -0.00000 -0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 0.00000 0.00000 0.00000 0.00000 2.08125 A40 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 A41 2.16133 -0.00000 -0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 -0.00000 -0.00000 0.00000 0.00000 2.13342 A43 2.05963 0.00000 -0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 0.00000 0.00000 0.00000 2.09011 A45 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07744 -0.00000 -0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 -0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 0.00000 0.00000 0.00000 0.00000 2.04635 A49 2.11148 -0.00000 0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 -0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 0.00000 -0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 -0.00000 -0.00000 0.00000 0.00000 2.12069 A53 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 0.00000 0.00000 0.00000 0.00000 1.92913 A55 2.14359 -0.00000 -0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 0.00000 0.00000 -0.00000 -0.00000 1.92705 A58 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A59 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25221 A60 2.06865 -0.00000 -0.00000 -0.00000 -0.00000 2.06865 A61 2.08414 -0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 0.00000 0.00000 0.00000 0.00000 2.13039 A63 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08917 0.00000 -0.00000 -0.00000 -0.00000 2.08917 A65 2.06932 -0.00000 -0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 -0.00000 -0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 -0.00000 0.00000 0.00000 0.00000 2.15712 A69 2.11127 -0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 0.00000 -0.00000 0.00000 0.00000 2.07085 A72 2.11165 -0.00000 0.00000 -0.00000 -0.00000 2.11165 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3.14018 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 0.00000 0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.285337D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778962 2.571628 2 9 0 -3.577953 -1.141542 1.742131 3 9 0 -7.049222 -1.128223 -1.422037 4 8 0 -0.882561 0.275593 -1.278993 5 7 0 -2.123229 2.064599 0.713504 6 7 0 1.551769 -1.020310 0.239902 7 7 0 -1.800105 2.771371 -0.406063 8 7 0 -3.448402 3.818608 0.736239 9 7 0 8.669037 0.995226 -1.657408 10 6 0 -1.573942 -0.217075 -0.145678 11 6 0 -0.893068 -1.575053 0.259506 12 6 0 -1.444157 0.809579 1.015625 13 6 0 -3.058589 -0.466743 -0.481634 14 6 0 -0.817744 -2.545980 -0.933352 15 6 0 0.480080 -1.401027 0.869799 16 6 0 -3.987632 -0.912020 0.464214 17 6 0 -3.547643 -0.258102 -1.777351 18 6 0 2.666312 -0.991904 1.061874 19 6 0 -5.326999 -1.141932 0.182977 20 6 0 -4.884460 -0.474657 -2.111953 21 6 0 -3.106109 2.705549 1.374918 22 6 0 2.426610 -1.372702 2.361092 23 6 0 -5.751806 -0.913172 -1.120130 24 6 0 3.961479 -0.571614 0.496729 25 6 0 -2.626078 3.808183 -0.345788 26 6 0 5.140288 -0.573703 1.265536 27 6 0 4.034179 -0.154749 -0.844860 28 6 0 6.350450 -0.172412 0.718031 29 6 0 5.239584 0.248515 -1.403891 30 6 0 6.409267 0.242996 -0.624707 31 6 0 7.655324 0.657655 -1.194236 32 1 0 -1.532358 -2.017115 1.027976 33 1 0 -0.385852 1.023950 1.176982 34 1 0 -1.875804 0.421020 1.936869 35 1 0 -0.169072 -2.144309 -1.712801 36 1 0 -1.810877 -2.717458 -1.355363 37 1 0 -0.414377 -3.507617 -0.605156 38 1 0 -1.073541 1.232834 -1.346112 39 1 0 -2.850973 0.076242 -2.536223 40 1 0 -6.007231 -1.485315 0.952562 41 1 0 -5.250234 -0.309625 -3.118750 42 1 0 -3.528022 2.336148 2.298749 43 1 0 3.116161 -1.435536 3.189718 44 1 0 -2.627406 4.577375 -1.105616 45 1 0 5.118933 -0.893799 2.301330 46 1 0 3.130208 -0.150745 -1.441477 47 1 0 7.251152 -0.179559 1.321776 48 1 0 5.281582 0.568332 -2.439312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799380 4.697005 0.000000 4 O 4.664945 4.289592 6.326047 0.000000 5 N 5.154155 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346535 8.760750 3.148391 4.821469 7 N 6.012490 4.804828 6.617573 2.798714 1.362852 8 N 7.242311 5.062776 6.488082 4.816394 2.198443 9 N 9.384058 12.888422 15.862791 9.586141 11.101252 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741714 2.981236 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921366 4.092605 6.409382 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282992 10.028958 4.436294 5.692387 19 C 6.574146 2.343101 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043638 3.893276 6.170001 4.229905 1.346974 22 C 1.723820 6.040805 10.206039 5.188227 5.935538 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662825 11.190488 5.228353 6.634778 25 C 7.157123 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749703 12.494587 6.593227 7.747519 27 C 5.000042 8.100052 11.141031 4.954594 6.728126 28 C 6.100674 10.028020 13.603113 7.516999 8.763987 29 C 6.319861 9.464601 12.365698 6.123479 7.873533 30 C 6.794617 10.356806 13.551639 7.321196 8.826807 31 C 8.221954 11.749293 14.814349 8.546850 10.061762 32 H 2.777720 2.336901 6.101515 3.316753 4.136232 33 H 3.335410 3.898494 7.469086 2.615066 2.077556 34 H 3.494958 2.318800 6.359769 3.368894 2.063781 35 H 4.400183 4.956063 6.960850 2.559918 5.236467 36 H 4.789078 3.898787 5.474520 3.134638 5.219755 37 H 3.803979 4.595245 7.095772 3.871166 5.975670 38 H 5.272426 4.631090 6.425662 0.978411 2.456765 39 H 6.527213 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952768 3.522307 6.184252 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235954 6.770066 44 H 8.088945 6.459041 7.225402 4.645413 3.142838 45 H 4.451577 8.718366 12.727232 7.085487 7.982620 46 H 4.934781 7.491092 10.226272 4.038624 6.095104 47 H 6.796705 10.879872 14.592093 8.551517 9.658429 48 H 7.142981 9.944823 12.488470 6.279228 8.185981 6 7 8 9 10 6 N 0.000000 7 N 5.101879 0.000000 8 N 6.975900 2.262398 0.000000 9 N 7.636602 10.692217 12.670177 0.000000 10 C 3.250219 3.008282 4.536311 10.424664 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595248 2.448781 3.626198 10.462135 1.555470 13 C 4.699197 3.474892 4.472069 11.876743 1.542523 14 C 3.052669 5.432982 7.086317 10.152015 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544998 4.371502 4.769026 12.974211 2.584728 17 C 5.536630 3.756598 4.790360 12.281388 2.561159 18 C 1.385154 6.022122 7.786963 6.883015 4.476415 19 C 6.880079 5.300933 5.333121 14.277377 3.879280 20 C 6.874155 4.791660 5.348513 13.640545 3.859031 21 C 6.071747 2.209496 1.328148 12.279018 3.633384 22 C 2.321416 6.534188 8.006598 7.792517 4.860430 23 C 7.429897 5.449926 5.580459 14.556489 4.346108 24 C 2.464547 6.722086 8.616133 5.408919 5.583840 25 C 6.411847 1.326968 1.359084 11.713783 4.165302 26 C 3.758836 7.883706 9.661167 4.843265 6.870195 27 C 2.843988 6.541681 8.618379 4.844026 5.651881 28 C 4.896415 8.738478 10.580457 3.518798 7.971448 29 C 4.232251 7.544380 9.633629 3.518949 6.944351 30 C 5.093013 8.592687 10.574063 2.595936 8.010790 31 C 6.490432 9.720810 11.705174 1.164516 9.329737 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968415 2.749477 4.169362 9.488183 2.168208 34 H 4.087222 3.319520 3.931689 11.155368 2.198928 35 H 2.835087 5.341511 7.232439 9.379335 2.853728 36 H 4.090547 5.570326 7.055243 11.122224 2.787721 37 H 3.281242 6.433162 8.042277 10.192705 3.519002 38 H 3.805831 1.943884 4.081958 9.750446 1.947738 39 H 5.319157 3.592440 5.007118 11.589974 2.726087 40 H 7.606747 6.137194 5.892877 15.111515 4.740107 41 H 7.619243 5.362332 5.928731 14.056467 4.728937 42 H 6.427203 3.239001 2.155334 12.892537 4.038886 43 H 3.364692 7.402526 8.758943 7.761294 5.882736 44 H 7.114070 2.106050 2.154574 11.863637 5.001801 45 H 4.121911 8.284717 9.902299 5.642984 7.158238 46 H 2.464680 5.823987 7.986008 5.660257 4.879807 47 H 5.861764 9.675674 11.437161 3.502294 8.946346 48 H 4.859370 7.690109 9.841801 3.502637 7.271577 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830302 4.512657 17 C 3.595818 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488144 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852930 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675933 6.176025 5.475387 22 C 3.934193 4.642786 6.244138 4.770301 2.452292 23 C 5.093998 5.107363 2.803640 5.200570 6.560048 24 C 4.962841 5.603378 7.088691 5.365093 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198079 6.732818 8.383652 6.650047 4.749591 27 C 5.245442 5.865450 7.108912 5.409896 4.138223 28 C 7.392307 7.861855 9.489776 7.729417 5.999481 29 C 6.610727 7.130304 8.379846 6.687438 5.526620 30 C 7.577021 8.042883 9.495499 7.752634 6.331795 31 C 8.953958 9.365208 10.796296 9.062241 7.744840 32 H 1.093004 2.828096 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163650 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791605 3.890056 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622496 6.488387 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975814 6.451920 5.663326 43 H 4.967850 5.528447 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385712 6.901354 8.648649 6.959670 4.881139 46 H 4.594426 5.280567 6.270754 4.645607 3.732075 47 H 8.330915 8.756741 10.470221 8.705896 6.895193 48 H 7.071353 7.565075 8.629156 7.012035 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349135 6.862215 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852174 1.474276 9.311258 9.223083 25 C 4.978981 4.408325 7.282290 5.663762 5.153867 26 C 9.169269 9.210803 2.517325 10.538449 10.578885 27 C 8.163124 7.639650 2.491490 9.469036 9.013878 28 C 10.367613 10.208159 3.789811 11.729837 11.589796 29 C 9.485682 8.809738 3.773640 10.775164 10.174507 30 C 10.517382 10.035923 4.287102 11.845266 11.413817 31 C 11.864770 11.255448 5.718507 13.178617 12.624204 32 H 2.750897 3.876256 4.322156 3.984880 4.845093 33 H 4.150763 4.513165 3.659593 5.485802 5.770649 34 H 2.899228 4.129367 4.836610 4.174889 5.123202 35 H 4.565011 3.869972 4.131133 5.585959 5.018162 36 H 3.362845 3.040207 5.372690 4.148721 3.879368 37 H 4.544098 4.663769 4.312591 5.509217 5.608113 38 H 4.045937 2.920623 4.973364 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758638 4.831678 7.139718 4.450826 5.403225 43 H 7.626685 8.394308 2.219662 8.967366 9.645774 44 H 5.869245 4.967887 7.983628 6.454358 5.624058 45 H 9.290041 9.599442 2.749769 10.661449 10.941692 46 H 7.407756 6.687154 2.681326 8.668659 8.049184 47 H 11.295228 11.234978 4.663498 12.666211 12.615493 48 H 9.825489 8.892491 4.640288 11.060895 10.224647 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839758 2.544290 9.852858 0.000000 25 C 2.099300 7.726476 5.714978 7.955399 0.000000 26 C 8.875163 3.033593 11.155463 1.407359 9.061663 27 C 8.005775 3.787587 9.819190 1.406742 7.766140 28 C 9.906597 4.420053 12.263449 2.432184 9.876989 29 C 9.132873 4.971545 11.056251 2.432801 8.698244 30 C 10.030207 5.233262 12.225951 2.812984 9.717295 31 C 11.251794 6.640946 13.499042 4.244403 10.786702 32 H 4.990052 4.226806 4.861769 5.705606 6.084205 33 H 3.204177 3.880206 6.150010 4.680583 3.884507 34 H 2.654903 4.680617 5.113580 6.093702 4.152867 35 H 6.456107 4.891783 5.747510 4.941340 6.583142 36 H 6.208145 5.794541 4.340703 6.430784 6.653404 37 H 7.054753 4.629005 5.956886 5.383528 7.647210 38 H 3.701922 5.725664 5.151949 5.657165 3.169139 39 H 4.719679 7.344114 3.376254 7.485187 4.333124 40 H 5.114512 8.551393 2.165327 10.020869 6.413971 41 H 5.820791 9.491719 2.147167 9.899292 5.615323 42 H 1.080709 7.015490 5.214598 8.233771 3.158159 43 H 7.691471 1.079839 9.873627 2.951799 8.542231 44 H 3.144191 8.541929 6.317293 8.514282 1.081201 45 H 9.025789 2.735237 11.396479 2.167969 9.439336 46 H 7.414994 4.055583 8.920467 2.150531 7.071667 47 H 10.751721 5.077398 13.250585 3.414141 10.781583 48 H 9.458827 5.912898 11.210297 3.415039 8.798328 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831111 6.161352 8.101707 7.543623 8.420741 33 H 5.753135 5.001385 6.857090 6.237606 7.073162 34 H 7.117985 6.557243 8.337205 7.862517 8.673856 35 H 6.287018 4.730644 7.231977 5.922381 7.082212 36 H 7.731978 6.402560 8.796788 7.649075 8.767492 37 H 6.554513 5.575736 7.657499 6.834748 7.786501 38 H 6.978248 5.316525 7.832691 6.389660 7.582389 39 H 8.873334 7.093616 9.763103 8.171228 9.456942 40 H 11.189109 10.287422 12.429441 11.621096 12.635041 41 H 11.280720 9.560068 12.219476 10.643709 11.936064 42 H 9.201867 8.560008 10.313863 9.743647 10.567762 43 H 2.922725 4.331397 4.262083 5.333498 5.311484 44 H 9.617329 8.175433 10.319305 8.984292 10.033921 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391506 3.253422 0.000000 34 H 10.035050 2.624603 1.777895 0.000000 35 H 8.327130 3.063753 4.293681 4.776393 0.000000 36 H 10.051185 2.499672 4.737256 4.548961 1.775327 37 H 9.100362 2.477619 4.869489 4.902229 1.773601 38 H 8.749113 4.050800 2.623462 3.475720 3.515340 39 H 10.607604 4.338710 4.556628 4.591119 3.577913 40 H 13.995231 4.506994 6.160087 4.655283 6.451553 41 H 13.084068 5.825244 6.625250 6.122083 5.582200 42 H 11.835773 4.954638 3.585172 2.555092 6.888365 43 H 6.648647 5.159466 4.729088 5.471394 5.943889 44 H 11.004844 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864615 5.936715 7.126565 6.755740 46 H 4.603403 5.596522 4.538603 6.066325 3.864345 47 H 2.682276 8.978473 7.732608 9.167353 8.254007 48 H 2.681948 8.070713 6.738322 8.390521 6.131547 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744478 2.431735 0.000000 40 H 4.945107 6.147862 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530651 5.379826 4.749976 43 H 6.824720 5.582050 6.726631 8.407055 9.393809 44 H 7.344636 8.397323 3.695712 4.728299 7.239856 45 H 8.044837 6.774749 7.494874 9.373490 11.223217 46 H 5.568640 4.952989 4.426611 6.084778 9.539669 47 H 9.784088 8.576093 8.855111 10.816770 13.327642 48 H 7.891409 7.240265 6.482610 8.148006 11.964931 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900399 4.174195 9.359143 0.000000 45 H 11.714869 9.230515 2.256947 10.077043 0.000000 46 H 8.548117 8.031560 4.806127 7.457750 4.302994 47 H 13.267247 11.111879 4.707955 11.229717 2.452758 48 H 10.590165 10.157929 6.355354 8.966786 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365770786 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 386. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2873 244. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000622 -0.000003383 -0.000002452 2 9 0.000000441 -0.000002929 -0.000000826 3 9 -0.000000090 0.000000845 -0.000000238 4 8 -0.000000262 0.000001594 0.000000678 5 7 -0.000000172 -0.000001283 0.000003244 6 7 0.000000013 -0.000000182 -0.000001464 7 7 -0.000000490 0.000000309 0.000004258 8 7 -0.000000505 -0.000001535 0.000005881 9 7 -0.000000362 0.000003528 -0.000000023 10 6 -0.000000016 -0.000000074 0.000000098 11 6 0.000000330 -0.000000513 -0.000001801 12 6 0.000000053 -0.000001639 0.000001475 13 6 -0.000000023 0.000000181 0.000000001 14 6 0.000000217 0.000001152 -0.000003174 15 6 0.000000403 -0.000001089 -0.000001928 16 6 0.000000232 -0.000001235 -0.000000455 17 6 -0.000000258 0.000001873 0.000000398 18 6 0.000000298 -0.000001041 -0.000001773 19 6 0.000000183 -0.000001084 -0.000000530 20 6 -0.000000288 0.000002125 0.000000295 21 6 -0.000000216 -0.000002377 0.000004320 22 6 0.000000596 -0.000002868 -0.000002049 23 6 -0.000000063 0.000000636 -0.000000139 24 6 0.000000131 -0.000000089 -0.000001343 25 6 -0.000000586 0.000000020 0.000005707 26 6 0.000000422 -0.000000946 -0.000001463 27 6 -0.000000073 0.000001780 -0.000000868 28 6 0.000000182 0.000000044 -0.000001438 29 6 -0.000000068 0.000002664 -0.000000271 30 6 -0.000000071 0.000001816 -0.000000674 31 6 -0.000000699 0.000002639 -0.000000075 32 1 0.000000471 -0.000001640 -0.000002366 33 1 0.000000013 -0.000001672 0.000001582 34 1 0.000000248 -0.000002920 0.000001007 35 1 0.000000015 0.000002273 -0.000002756 36 1 0.000000169 0.000001545 -0.000003262 37 1 0.000000414 0.000000741 -0.000004573 38 1 -0.000000421 0.000001646 0.000001968 39 1 -0.000000454 0.000003006 0.000000712 40 1 0.000000369 -0.000002220 -0.000000882 41 1 -0.000000488 0.000003431 0.000000587 42 1 0.000000011 -0.000003677 0.000003899 43 1 0.000000785 -0.000003880 -0.000002299 44 1 -0.000000886 0.000001101 0.000006784 45 1 0.000000481 -0.000002391 -0.000001907 46 1 -0.000000257 0.000002401 -0.000000594 47 1 0.000000190 -0.000000742 -0.000001323 48 1 -0.000000540 0.000004061 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000048 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 Trust test= 0.00D+00 RLast= 7.19D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-3.39473597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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= 4.65262805D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90998 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87059 A10 1.90409 0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 0.00000 0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 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0.00000 0.00000 3.13818 D101 -3.13941 -0.00000 0.00000 -0.00000 -0.00000 -3.13942 D102 0.00553 -0.00000 0.00000 -0.00001 -0.00001 0.00552 D103 0.00168 -0.00000 0.00000 -0.00000 -0.00000 0.00168 D104 -3.13656 0.00000 0.00000 -0.00000 -0.00000 -3.13657 D105 3.13987 0.00000 0.00000 0.00000 0.00000 3.13987 D106 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00020 D107 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00123 D108 -3.14131 -0.00000 0.00000 0.00000 0.00000 -3.14131 D109 -0.00101 0.00000 0.00000 0.00000 0.00000 -0.00100 D110 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13730 -0.00000 0.00000 0.00000 0.00000 3.13730 D112 -0.00266 -0.00000 0.00000 0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 0.00000 -0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-1.250007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764634 -1.778914 2.571641 2 9 0 -3.577966 -1.141574 1.742113 3 9 0 -7.049202 -1.128242 -1.422092 4 8 0 -0.882555 0.275628 -1.278962 5 7 0 -2.123259 2.064600 0.713541 6 7 0 1.551775 -1.020300 0.239903 7 7 0 -1.800124 2.771391 -0.406011 8 7 0 -3.448457 3.818591 0.736273 9 7 0 8.669060 0.995139 -1.657452 10 6 0 -1.573945 -0.217060 -0.145661 11 6 0 -0.893063 -1.575036 0.259514 12 6 0 -1.444181 0.809582 1.015655 13 6 0 -3.058585 -0.466736 -0.481636 14 6 0 -0.817733 -2.545955 -0.933350 15 6 0 0.480085 -1.401004 0.869806 16 6 0 -3.987634 -0.912037 0.464195 17 6 0 -3.547628 -0.258079 -1.777355 18 6 0 2.666319 -0.991884 1.061873 19 6 0 -5.326996 -1.141958 0.182940 20 6 0 -4.884440 -0.474642 -2.111974 21 6 0 -3.106161 2.705528 1.374944 22 6 0 2.426616 -1.372660 2.361098 23 6 0 -5.751792 -0.913182 -1.120167 24 6 0 3.961488 -0.571612 0.496721 25 6 0 -2.626113 3.808191 -0.345739 26 6 0 5.140289 -0.573651 1.265541 27 6 0 4.034200 -0.154817 -0.844890 28 6 0 6.350454 -0.172382 0.718026 29 6 0 5.239608 0.248425 -1.403929 30 6 0 6.409283 0.242954 -0.624733 31 6 0 7.655343 0.657589 -1.194272 32 1 0 -1.532348 -2.017107 1.027983 33 1 0 -0.385880 1.023960 1.177027 34 1 0 -1.875836 0.421010 1.936890 35 1 0 -0.169068 -2.144274 -1.712799 36 1 0 -1.810867 -2.717440 -1.355359 37 1 0 -0.414356 -3.507591 -0.605161 38 1 0 -1.073542 1.232868 -1.346073 39 1 0 -2.850954 0.076283 -2.536215 40 1 0 -6.007233 -1.485360 0.952513 41 1 0 -5.250205 -0.309599 -3.118772 42 1 0 -3.528087 2.336110 2.298763 43 1 0 3.116167 -1.435487 3.189725 44 1 0 -2.627436 4.577392 -1.105556 45 1 0 5.118924 -0.893689 2.301353 46 1 0 3.130235 -0.150852 -1.441516 47 1 0 7.251149 -0.179490 1.321782 48 1 0 5.281615 0.568186 -2.439367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466821 0.000000 3 F 8.799392 4.697005 0.000000 4 O 4.664924 4.289592 6.326047 0.000000 5 N 5.154130 3.667927 6.246606 2.951243 0.000000 6 N 2.575284 5.346550 8.760747 3.148388 4.821496 7 N 6.012459 4.804837 6.617582 2.798716 1.362852 8 N 7.242290 5.062778 6.488071 4.816390 2.198443 9 N 9.384058 12.888454 15.862783 9.586151 11.101329 10 C 3.910507 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097531 6.397303 2.406652 3.868653 12 C 3.741692 2.981240 6.412023 2.421941 1.458592 13 C 5.065700 2.381223 4.152959 2.433503 2.951431 14 C 3.921377 4.092588 6.409367 2.843410 5.066939 15 C 1.766359 4.158847 7.875111 3.047144 4.337308 16 C 5.270375 1.361466 3.602502 3.753752 3.521141 17 C 6.310491 3.628793 3.625523 2.763304 3.691643 18 C 2.552493 6.283011 10.028960 4.436283 5.692406 19 C 6.574158 2.343102 2.354211 4.888738 4.563713 20 C 7.453147 4.123792 2.364176 4.155947 4.696318 21 C 6.043621 3.893277 6.169990 4.229900 1.346974 22 C 1.723820 6.040824 10.206047 5.188208 5.935534 23 C 7.539412 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662848 11.190486 5.228348 6.634815 25 C 7.157094 5.455761 6.714956 4.048444 2.101200 26 C 4.722808 8.749722 12.494584 6.593210 7.747529 27 C 5.000043 8.100083 11.141029 4.954612 6.728211 28 C 6.100674 10.028042 13.603109 7.516988 8.764014 29 C 6.319861 9.464634 12.365694 6.123499 7.873626 30 C 6.794617 10.356835 13.551634 7.321201 8.826871 31 C 8.221954 11.749323 14.814343 8.546858 10.061834 32 H 2.777722 2.336898 6.101526 3.316754 4.136228 33 H 3.335375 3.898497 7.469087 2.615065 2.077556 34 H 3.494947 2.318804 6.359769 3.368894 2.063781 35 H 4.400194 4.956048 6.960824 2.559922 5.236469 36 H 4.789087 3.898760 5.474501 3.134653 5.219755 37 H 3.803999 4.595232 7.095763 3.871170 5.975670 38 H 5.272400 4.631092 6.425662 0.978411 2.456765 39 H 6.527206 4.507307 4.507487 2.344145 3.878641 40 H 6.968925 2.577400 2.617629 5.860279 5.267312 41 H 8.409397 5.207377 2.604860 4.775327 5.486459 42 H 5.952758 3.522305 6.184234 4.903523 2.135459 43 H 2.455541 6.855173 11.166826 6.235933 6.770058 44 H 8.088914 6.459048 7.225405 4.645413 3.142838 45 H 4.451576 8.718378 12.727229 7.085458 7.982596 46 H 4.934783 7.491128 10.226271 4.038663 6.095220 47 H 6.796704 10.879891 14.592088 8.551500 9.658438 48 H 7.142982 9.944860 12.488466 6.279262 8.186101 6 7 8 9 10 6 N 0.000000 7 N 5.101897 0.000000 8 N 6.975928 2.262398 0.000000 9 N 7.636602 10.692286 12.670281 0.000000 10 C 3.250227 3.008285 4.536307 10.424686 0.000000 11 C 2.507060 4.489667 5.987366 10.085373 1.572217 12 C 3.595277 2.448780 3.626198 10.462197 1.555470 13 C 4.699200 3.474897 4.472061 11.876754 1.542523 14 C 3.052657 5.432987 7.086311 10.151990 2.572171 15 C 1.300090 4.923002 6.534176 8.898755 2.579135 16 C 5.545006 4.371510 4.769023 12.974228 2.584727 17 C 5.536625 3.756600 4.790344 12.281384 2.561159 18 C 1.385154 6.022129 7.786987 6.883014 4.476419 19 C 6.880083 5.300942 5.333116 14.277388 3.879280 20 C 6.874150 4.791665 5.348496 13.640535 3.859031 21 C 6.071778 2.209496 1.328148 12.279116 3.633380 22 C 2.321416 6.534170 8.006599 7.792517 4.860425 23 C 7.429896 5.449934 5.580447 14.556487 4.346108 24 C 2.464547 6.722110 8.616180 5.408919 5.583849 25 C 6.411867 1.326968 1.359084 11.713870 4.165301 26 C 3.758837 7.883699 9.661184 4.843265 6.870195 27 C 2.843988 6.541762 8.618481 4.844025 5.651909 28 C 4.896416 8.738489 10.580495 3.518797 7.971452 29 C 4.232251 7.544470 9.633744 3.518948 6.944380 30 C 5.093014 8.592741 10.574146 2.595935 8.010808 31 C 6.490432 9.720873 11.705269 1.164516 9.329756 32 H 3.335643 5.005772 6.149141 10.970593 2.149265 33 H 2.968452 2.749475 4.169365 9.488257 2.168209 34 H 4.087256 3.319519 3.931689 11.155436 2.198929 35 H 2.835078 5.341517 7.232434 9.379311 2.853726 36 H 4.090538 5.570336 7.055234 11.122201 2.787723 37 H 3.281223 6.433166 8.042273 10.192661 3.519002 38 H 3.805835 1.943886 4.081954 9.750475 1.947738 39 H 5.319149 3.592439 5.007100 11.589963 2.726087 40 H 7.606753 6.137204 5.892876 15.111530 4.740107 41 H 7.619234 5.362334 5.928711 14.056447 4.728937 42 H 6.427238 3.239001 2.155334 12.892642 4.038880 43 H 3.364692 7.402504 8.758942 7.761294 5.882730 44 H 7.114086 2.106051 2.154574 11.863724 5.001801 45 H 4.121912 8.284676 9.902277 5.642984 7.158226 46 H 2.464680 5.824106 7.986140 5.660256 4.879850 47 H 5.861765 9.675666 11.437178 3.502293 8.946345 48 H 4.859370 7.690233 9.841950 3.502636 7.271616 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543054 2.545028 0.000000 14 C 1.539898 3.930736 3.090084 0.000000 15 C 1.512705 2.934411 3.901467 2.499323 0.000000 16 C 3.171409 3.120454 1.398578 3.830287 4.512663 17 C 3.595821 3.655857 1.400567 3.660471 4.953404 18 C 3.695002 4.488165 5.952540 4.305191 2.232462 19 C 4.455691 4.424723 2.458307 4.852913 5.853297 20 C 4.771364 4.823555 2.447817 4.713555 6.207035 21 C 4.946233 2.546739 3.675923 6.176019 5.475394 22 C 3.934193 4.642786 6.244139 4.770305 2.452292 23 C 5.093998 5.107363 2.803640 5.200556 6.560050 24 C 4.962841 5.603414 7.088696 5.365080 3.598229 25 C 5.687611 3.498859 4.298895 6.632548 6.185607 26 C 6.198079 6.732831 8.383650 6.650047 4.749591 27 C 5.245440 5.865522 7.108927 5.409863 4.138224 28 C 7.392307 7.861881 9.489777 7.729412 5.999482 29 C 6.610726 7.130380 8.379862 6.687405 5.526621 30 C 7.577020 8.042937 9.495508 7.752614 6.331795 31 C 8.953957 9.365267 10.796306 9.062218 7.744840 32 H 1.093004 2.828090 2.648018 2.153412 2.110567 33 H 2.802471 1.091787 3.480904 4.169470 2.593209 34 H 2.786329 1.089031 2.834829 4.261542 3.163664 35 H 2.176745 4.218488 3.560787 1.090713 2.764723 36 H 2.180657 4.265683 2.717694 1.092617 3.454391 37 H 2.170620 4.724993 4.031625 1.093235 2.722730 38 H 3.239569 2.427819 2.752508 3.809893 3.776395 39 H 3.791609 3.890054 2.135246 3.685010 4.987903 40 H 5.161688 5.108051 3.433496 5.622477 6.488394 41 H 5.656751 5.729910 3.432546 5.424405 7.066551 42 H 5.137991 2.884322 3.975801 6.451909 5.663337 43 H 4.967850 5.528444 7.248789 5.805899 3.511715 44 H 6.536348 4.482859 5.100823 7.351650 7.021394 45 H 6.385713 6.901341 8.648640 6.959683 4.881140 46 H 4.594424 5.280664 6.270778 4.645558 3.732075 47 H 8.330915 8.756754 10.470218 8.705897 6.895193 48 H 7.071351 7.565169 8.629178 7.011990 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681219 6.871159 0.000000 19 C 1.387753 2.791084 8.042893 0.000000 20 C 2.762648 1.394968 8.206997 2.430596 0.000000 21 C 3.833175 4.349121 6.862244 4.599579 5.043249 22 C 6.704701 7.352596 1.374930 8.057052 8.617792 23 C 2.371172 2.391525 8.696671 1.389561 1.388631 24 C 7.956475 7.852168 1.474276 9.311267 9.223076 25 C 4.978984 4.408318 7.282302 5.663766 5.153862 26 C 9.169277 9.210792 2.517325 10.538455 10.578875 27 C 8.163143 7.639651 2.491491 9.469048 9.013874 28 C 10.367623 10.208149 3.789811 11.729844 11.589785 29 C 9.485703 8.809739 3.773640 10.775177 10.174502 30 C 10.517398 10.035918 4.287102 11.845276 11.413808 31 C 11.864787 11.255443 5.718507 13.178627 12.624195 32 H 2.750903 3.876267 4.322156 3.984888 4.845105 33 H 4.150764 4.513163 3.659618 5.485803 5.770648 34 H 2.899230 4.129366 4.836641 4.174890 5.123201 35 H 4.564993 3.869957 4.131129 5.585936 5.018141 36 H 3.362822 3.040210 5.372685 4.148695 3.879363 37 H 4.544088 4.663770 4.312580 5.509206 5.608111 38 H 4.045939 2.920621 4.973358 5.105834 4.245602 39 H 3.357272 1.083061 6.672894 3.874106 2.149084 40 H 2.155442 3.874022 8.688266 1.083000 3.416620 41 H 3.846384 2.168138 8.978566 3.405881 1.083820 42 H 3.758627 4.831659 7.139755 4.450812 5.403205 43 H 7.626697 8.394304 2.219662 8.967381 9.645774 44 H 5.869250 4.967882 7.983635 6.454364 5.624056 45 H 9.290043 9.599426 2.749768 10.661452 10.941680 46 H 7.407780 6.687162 2.681327 8.668674 8.049184 47 H 11.295235 11.234964 4.663497 12.666217 12.615480 48 H 9.825513 8.892497 4.640288 11.060909 10.224644 21 22 23 24 25 21 C 0.000000 22 C 6.943756 0.000000 23 C 5.130302 8.900375 0.000000 24 C 7.839808 2.544290 9.852857 0.000000 25 C 2.099300 7.726464 5.714978 7.955432 0.000000 26 C 8.875186 3.033592 11.155460 1.407359 9.061663 27 C 8.005873 3.787588 9.819192 1.406742 7.766231 28 C 9.906639 4.420052 12.263446 2.432184 9.877009 29 C 9.132982 4.971546 11.056252 2.432801 8.698348 30 C 10.030287 5.233262 12.225950 2.812984 9.717362 31 C 11.251885 6.640946 13.499040 4.244403 10.786781 32 H 4.990045 4.226808 4.861780 5.705605 6.084203 33 H 3.204181 3.880199 6.150010 4.680628 3.884508 34 H 2.654902 4.680630 5.113580 6.093746 4.152867 35 H 6.456102 4.891789 5.747487 4.941330 6.583142 36 H 6.208134 5.794544 4.340686 6.430774 6.653406 37 H 7.054748 4.629011 5.956879 5.383505 7.647210 38 H 3.701919 5.725644 5.151949 5.657170 3.169137 39 H 4.719663 7.344103 3.376254 7.485174 4.333113 40 H 5.114509 8.551410 2.165327 10.020882 6.413978 41 H 5.820773 9.491714 2.147167 9.899279 5.615315 42 H 1.080709 7.015507 5.214580 8.233829 3.158159 43 H 7.691476 1.079839 9.873635 2.951799 8.542215 44 H 3.144191 8.541912 6.317295 8.514309 1.081201 45 H 9.025776 2.735235 11.396475 2.167969 9.439299 46 H 7.415119 4.055585 8.920472 2.150531 7.071795 47 H 10.751746 5.077397 13.250581 3.414141 10.781583 48 H 9.458964 5.912898 11.210299 3.415038 8.798470 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405459 0.000000 31 C 3.727215 3.727566 2.459364 2.459095 1.431420 32 H 6.831111 6.161350 8.101707 7.543621 8.420740 33 H 5.753150 5.001476 6.857122 6.237700 7.073227 34 H 7.118010 6.557317 8.337242 7.862595 8.673916 35 H 6.287021 4.730610 7.231974 5.922346 7.082193 36 H 7.731979 6.402532 8.796784 7.649046 8.767475 37 H 6.554510 5.575681 7.657487 6.834690 7.786464 38 H 6.978233 5.316567 7.832686 6.389706 7.582410 39 H 8.873315 7.093612 9.763085 8.171224 9.456930 40 H 11.189121 10.287437 12.429454 11.621112 12.635056 41 H 11.280703 9.560056 12.219457 10.643695 11.936046 42 H 9.201901 8.560108 10.313915 9.743758 10.567850 43 H 2.922724 4.331399 4.262082 5.333499 5.311484 44 H 9.617322 8.175521 10.319318 8.984396 10.033984 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877357 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414673 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823751 0.000000 33 H 8.391577 3.253412 0.000000 34 H 10.035115 2.624597 1.777895 0.000000 35 H 8.327108 3.063754 4.293693 4.776397 0.000000 36 H 10.051164 2.499671 4.737260 4.548954 1.775326 37 H 9.100320 2.477621 4.869492 4.902229 1.773601 38 H 8.749139 4.050800 2.623462 3.475721 3.515345 39 H 10.607592 4.338722 4.556626 4.591117 3.577905 40 H 13.995246 4.506999 6.160089 4.655285 6.451528 41 H 13.084048 5.825257 6.625249 6.122080 5.582181 42 H 11.835871 4.954629 3.585177 2.555091 6.888358 43 H 6.648647 5.159468 4.729077 5.471405 5.943895 44 H 11.004921 7.017024 4.781385 5.205468 7.182835 45 H 4.589038 6.864617 5.936696 7.126566 6.755756 46 H 4.603402 5.596518 4.538724 6.066416 3.864289 47 H 2.682275 8.978473 7.732623 9.167378 8.254011 48 H 2.681947 8.070709 6.738437 8.390613 6.131500 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018540 4.843080 0.000000 39 H 3.206414 4.744484 2.431731 0.000000 40 H 4.945076 6.147848 6.083877 4.957020 0.000000 41 H 4.553721 6.319084 4.792303 2.498936 4.304749 42 H 6.468370 7.230278 4.530647 5.379808 4.749966 43 H 6.824723 5.582058 6.726608 8.407043 9.393829 44 H 7.344642 8.397325 3.695711 4.728290 7.239864 45 H 8.044850 6.774770 7.494838 9.373466 11.223227 46 H 5.568598 4.952910 4.426684 6.084783 9.539686 47 H 9.784090 8.576091 8.855094 10.816749 13.327654 48 H 7.891369 7.240190 6.482678 8.148008 11.964948 41 42 43 44 45 41 H 0.000000 42 H 6.270179 0.000000 43 H 10.538545 7.691870 0.000000 44 H 5.900393 4.174195 9.359120 0.000000 45 H 11.714852 9.230515 2.256942 10.076996 0.000000 46 H 8.548108 8.031682 4.806130 7.457877 4.302994 47 H 13.267227 11.111915 4.707952 11.229708 2.452758 48 H 10.590152 10.158065 6.355356 8.966932 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620584 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1357389518 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3375. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3375. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2322 1704. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.54D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000875 -0.000003390 -0.000002312 2 9 0.000000436 -0.000002884 -0.000000936 3 9 -0.000000102 0.000000852 -0.000000207 4 8 -0.000000302 0.000001596 0.000000472 5 7 -0.000000345 -0.000001424 0.000003474 6 7 0.000000715 0.000000071 -0.000001689 7 7 -0.000000389 0.000000151 0.000003881 8 7 -0.000000321 -0.000001589 0.000005832 9 7 -0.000000347 0.000003606 -0.000000004 10 6 0.000000136 -0.000000034 0.000000162 11 6 -0.000000026 -0.000000335 -0.000002008 12 6 0.000000005 -0.000001523 0.000001469 13 6 -0.000000116 0.000000183 -0.000000015 14 6 0.000000226 0.000000957 -0.000003317 15 6 0.000000219 -0.000001279 -0.000001609 16 6 0.000000132 -0.000001343 -0.000000178 17 6 -0.000000344 0.000001855 0.000000260 18 6 0.000000354 -0.000001169 -0.000001291 19 6 0.000000271 -0.000001031 -0.000000497 20 6 -0.000000351 0.000002090 0.000000334 21 6 -0.000000130 -0.000002310 0.000004320 22 6 0.000000550 -0.000002822 -0.000002412 23 6 0.000000023 0.000000693 -0.000000255 24 6 0.000000250 -0.000000136 -0.000001169 25 6 -0.000000855 0.000000244 0.000005954 26 6 0.000000040 -0.000001007 -0.000001614 27 6 -0.000000288 0.000001674 -0.000000628 28 6 -0.000000041 -0.000000256 -0.000000622 29 6 -0.000000606 0.000002693 -0.000000657 30 6 -0.000000026 0.000001852 -0.000000664 31 6 -0.000000109 0.000002768 -0.000000382 32 1 0.000000431 -0.000001654 -0.000002333 33 1 0.000000071 -0.000001650 0.000001617 34 1 0.000000235 -0.000003002 0.000001028 35 1 0.000000051 0.000002329 -0.000002750 36 1 0.000000167 0.000001565 -0.000003223 37 1 0.000000404 0.000000762 -0.000004527 38 1 -0.000000370 0.000001643 0.000002045 39 1 -0.000000413 0.000002973 0.000000730 40 1 0.000000368 -0.000002208 -0.000000879 41 1 -0.000000497 0.000003425 0.000000595 42 1 0.000000033 -0.000003653 0.000003837 43 1 0.000000595 -0.000003861 -0.000002505 44 1 -0.000000853 0.000001037 0.000006768 45 1 0.000000586 -0.000002325 -0.000002079 46 1 -0.000000174 0.000002438 -0.000000599 47 1 0.000000312 -0.000000714 -0.000001343 48 1 -0.000000482 0.000004141 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006768 RMS 0.000001854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000453 RMS 0.000000088 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 5.00D-11 DEPred=-1.25D-11 R=-4.00D+00 Trust test=-4.00D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-8.73106921D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.19324 0.80676 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 -0.00000 0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 -0.00000 0.00000 2.50761 R13 2.50984 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2.04669 R32 2.59824 -0.00000 -0.00000 0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 0.00000 -0.00000 2.04910 R45 2.62402 0.00000 0.00000 -0.00000 0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 -0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 -0.00000 0.00000 2.65593 R50 2.04941 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D116 -0.00069 -0.00000 -0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 -0.00000 0.00000 0.00000 -3.14138 D119 3.13982 0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00049 0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000194 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.281669D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764633 -1.778926 2.571641 2 9 0 -3.577963 -1.141559 1.742121 3 9 0 -7.049208 -1.128241 -1.422074 4 8 0 -0.882556 0.275613 -1.278972 5 7 0 -2.123249 2.064602 0.713523 6 7 0 1.551773 -1.020302 0.239906 7 7 0 -1.800116 2.771384 -0.406035 8 7 0 -3.448439 3.818599 0.736250 9 7 0 8.669050 0.995172 -1.657439 10 6 0 -1.573943 -0.217065 -0.145666 11 6 0 -0.893065 -1.575041 0.259516 12 6 0 -1.444174 0.809583 1.015643 13 6 0 -3.058586 -0.466740 -0.481635 14 6 0 -0.817737 -2.545967 -0.933343 15 6 0 0.480083 -1.401010 0.869808 16 6 0 -3.987634 -0.912030 0.464203 17 6 0 -3.547632 -0.258092 -1.777354 18 6 0 2.666317 -0.991890 1.061876 19 6 0 -5.326997 -1.141949 0.182953 20 6 0 -4.884446 -0.474653 -2.111968 21 6 0 -3.106145 2.705539 1.374927 22 6 0 2.426615 -1.372671 2.361099 23 6 0 -5.751796 -0.913182 -1.120155 24 6 0 3.961485 -0.571612 0.496725 25 6 0 -2.626099 3.808188 -0.345766 26 6 0 5.140294 -0.573697 1.265531 27 6 0 4.034186 -0.154765 -0.844870 28 6 0 6.350458 -0.172420 0.718019 29 6 0 5.239592 0.248486 -1.403907 30 6 0 6.409276 0.242971 -0.624724 31 6 0 7.655335 0.657614 -1.194261 32 1 0 -1.532352 -2.017107 1.027987 33 1 0 -0.385872 1.023959 1.177010 34 1 0 -1.875827 0.421018 1.936881 35 1 0 -0.169070 -2.144291 -1.712793 36 1 0 -1.810870 -2.717450 -1.355352 37 1 0 -0.414363 -3.507601 -0.605149 38 1 0 -1.073540 1.232853 -1.346089 39 1 0 -2.850959 0.076263 -2.536218 40 1 0 -6.007232 -1.485343 0.952531 41 1 0 -5.250213 -0.309616 -3.118766 42 1 0 -3.528068 2.336128 2.298750 43 1 0 3.116166 -1.435497 3.189726 44 1 0 -2.627423 4.577384 -1.105588 45 1 0 5.118939 -0.893780 2.301329 46 1 0 3.130214 -0.150765 -1.441486 47 1 0 7.251161 -0.179563 1.321764 48 1 0 5.281591 0.568288 -2.439333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466819 0.000000 3 F 8.799389 4.697005 0.000000 4 O 4.664931 4.289592 6.326047 0.000000 5 N 5.154141 3.667925 6.246606 2.951243 0.000000 6 N 2.575284 5.346545 8.760748 3.148388 4.821487 7 N 6.012471 4.804835 6.617580 2.798715 1.362852 8 N 7.242300 5.062778 6.488076 4.816391 2.198443 9 N 9.384058 12.888442 15.862783 9.586145 11.101300 10 C 3.910512 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097532 6.397302 2.406652 3.868653 12 C 3.741702 2.981238 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921372 4.092593 6.409371 2.843408 5.066939 15 C 1.766359 4.158844 7.875110 3.047147 4.337307 16 C 5.270374 1.361466 3.602502 3.753753 3.521140 17 C 6.310493 3.628793 3.625523 2.763304 3.691644 18 C 2.552493 6.283006 10.028959 4.436286 5.692401 19 C 6.574155 2.343102 2.354211 4.888738 4.563712 20 C 7.453147 4.123792 2.364176 4.155947 4.696319 21 C 6.043630 3.893277 6.169994 4.229902 1.346974 22 C 1.723820 6.040819 10.206045 5.188215 5.935538 23 C 7.539410 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662840 11.190486 5.228348 6.634803 25 C 7.157106 5.455759 6.714958 4.048445 2.101200 26 C 4.722808 8.749721 12.494587 6.593220 7.747541 27 C 5.000043 8.100068 11.141025 4.954597 6.728164 28 C 6.100674 10.028039 13.603112 7.516995 8.764018 29 C 6.319861 9.464618 12.365691 6.123483 7.873577 30 C 6.794617 10.356825 13.551634 7.321197 8.826848 31 C 8.221954 11.749312 14.814343 8.546853 10.061807 32 H 2.777722 2.336899 6.101523 3.316754 4.136229 33 H 3.335389 3.898495 7.469087 2.615066 2.077556 34 H 3.494954 2.318802 6.359768 3.368894 2.063781 35 H 4.400189 4.956052 6.960832 2.559921 5.236468 36 H 4.789083 3.898768 5.474506 3.134649 5.219755 37 H 3.803991 4.595236 7.095765 3.871169 5.975670 38 H 5.272409 4.631091 6.425663 0.978411 2.456765 39 H 6.527209 4.507307 4.507487 2.344145 3.878643 40 H 6.968921 2.577400 2.617629 5.860279 5.267310 41 H 8.409398 5.207377 2.604860 4.775328 5.486460 42 H 5.952765 3.522305 6.184239 4.903524 2.135459 43 H 2.455541 6.855168 11.166823 6.235940 6.770063 44 H 8.088927 6.459047 7.225407 4.645413 3.142838 45 H 4.451577 8.718383 12.727235 7.085477 7.982634 46 H 4.934782 7.491106 10.226264 4.038631 6.095145 47 H 6.796705 10.879892 14.592093 8.551512 9.658457 48 H 7.142982 9.944839 12.488460 6.279236 8.186032 6 7 8 9 10 6 N 0.000000 7 N 5.101890 0.000000 8 N 6.975918 2.262398 0.000000 9 N 7.636601 10.692257 12.670241 0.000000 10 C 3.250224 3.008284 4.536308 10.424677 0.000000 11 C 2.507060 4.489667 5.987367 10.085372 1.572217 12 C 3.595267 2.448781 3.626198 10.462175 1.555470 13 C 4.699198 3.474896 4.472064 11.876748 1.542523 14 C 3.052661 5.432986 7.086313 10.151999 2.572171 15 C 1.300090 4.923003 6.534175 8.898754 2.579135 16 C 5.545003 4.371508 4.769024 12.974221 2.584727 17 C 5.536626 3.756600 4.790350 12.281382 2.561159 18 C 1.385154 6.022127 7.786981 6.883014 4.476418 19 C 6.880081 5.300940 5.333119 14.277382 3.879280 20 C 6.874151 4.791664 5.348502 13.640536 3.859031 21 C 6.071767 2.209496 1.328148 12.279080 3.633381 22 C 2.321416 6.534178 8.006602 7.792517 4.860428 23 C 7.429896 5.449932 5.580452 14.556485 4.346108 24 C 2.464547 6.722101 8.616165 5.408918 5.583846 25 C 6.411860 1.326968 1.359084 11.713835 4.165301 26 C 3.758836 7.883717 9.661197 4.843265 6.870200 27 C 2.843988 6.541713 8.618424 4.844025 5.651892 28 C 4.896415 8.738498 10.580498 3.518797 7.971455 29 C 4.232251 7.544419 9.633684 3.518948 6.944363 30 C 5.093013 8.592719 10.574115 2.595935 8.010801 31 C 6.490432 9.720848 11.705233 1.164516 9.329748 32 H 3.335643 5.005772 6.149143 10.970593 2.149264 33 H 2.968440 2.749475 4.169364 9.488231 2.168209 34 H 4.087245 3.319520 3.931689 11.155412 2.198928 35 H 2.835081 5.341515 7.232436 9.379320 2.853727 36 H 4.090541 5.570333 7.055237 11.122209 2.787723 37 H 3.281229 6.433165 8.042274 10.192677 3.519002 38 H 3.805832 1.943885 4.081955 9.750461 1.947738 39 H 5.319151 3.592440 5.007106 11.589963 2.726087 40 H 7.606751 6.137202 5.892877 15.111524 4.740107 41 H 7.619236 5.362335 5.928718 14.056451 4.728937 42 H 6.427227 3.239001 2.155334 12.892605 4.038882 43 H 3.364692 7.402512 8.758944 7.761293 5.882733 44 H 7.114079 2.106051 2.154574 11.863687 5.001801 45 H 4.121910 8.284719 9.902320 5.642984 7.158240 46 H 2.464681 5.824025 7.986054 5.660256 4.879820 47 H 5.861764 9.675690 11.437200 3.502294 8.946352 48 H 4.859371 7.690156 9.841863 3.502636 7.271592 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545028 0.000000 14 C 1.539898 3.930736 3.090086 0.000000 15 C 1.512706 2.934409 3.901467 2.499323 0.000000 16 C 3.171409 3.120453 1.398578 3.830291 4.512661 17 C 3.595820 3.655858 1.400567 3.660472 4.953405 18 C 3.695002 4.488159 5.952539 4.305193 2.232462 19 C 4.455691 4.424722 2.458307 4.852918 5.853295 20 C 4.771363 4.823555 2.447817 4.713557 6.207036 21 C 4.946233 2.546739 3.675926 6.176020 5.475392 22 C 3.934193 4.642789 6.244139 4.770303 2.452292 23 C 5.093998 5.107363 2.803640 5.200560 6.560049 24 C 4.962841 5.603403 7.088694 5.365084 3.598228 25 C 5.687611 3.498859 4.298896 6.632548 6.185607 26 C 6.198078 6.732839 8.383655 6.650040 4.749590 27 C 5.245441 5.865484 7.108916 5.409882 4.138223 28 C 7.392307 7.861883 9.489780 7.729408 5.999481 29 C 6.610726 7.130342 8.379851 6.687423 5.526621 30 C 7.577020 8.042918 9.495503 7.752621 6.331795 31 C 8.953957 9.365246 10.796301 9.062226 7.744840 32 H 1.093004 2.828092 2.648016 2.153412 2.110567 33 H 2.802470 1.091787 3.480904 4.169469 2.593208 34 H 2.786328 1.089031 2.834828 4.261542 3.163660 35 H 2.176745 4.218486 3.560791 1.090713 2.764723 36 H 2.180657 4.265683 2.717696 1.092617 3.454391 37 H 2.170620 4.724993 4.031626 1.093235 2.722730 38 H 3.239569 2.427819 2.752509 3.809891 3.776397 39 H 3.791607 3.890054 2.135245 3.685009 4.987905 40 H 5.161688 5.108050 3.433496 5.622482 6.488391 41 H 5.656751 5.729911 3.432546 5.424406 7.066552 42 H 5.137992 2.884323 3.975805 6.451912 5.663334 43 H 4.967850 5.528447 7.248790 5.805896 3.511715 44 H 6.536348 4.482859 5.100824 7.351650 7.021395 45 H 6.385711 6.901368 8.648651 6.959665 4.881139 46 H 4.594425 5.280604 6.270758 4.645591 3.732075 47 H 8.330914 8.756766 10.470224 8.705887 6.895193 48 H 7.071352 7.565117 8.629161 7.012017 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681216 6.871160 0.000000 19 C 1.387753 2.791084 8.042890 0.000000 20 C 2.762648 1.394968 8.206999 2.430596 0.000000 21 C 3.833177 4.349125 6.862236 4.599581 5.043254 22 C 6.704699 7.352598 1.374930 8.057049 8.617793 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956471 7.852169 1.474276 9.311264 9.223078 25 C 4.978984 4.408321 7.282298 5.663766 5.153865 26 C 9.169278 9.210799 2.517325 10.538457 10.578881 27 C 8.163131 7.639644 2.491490 9.469039 9.013870 28 C 10.367622 10.208154 3.789811 11.729844 11.589790 29 C 9.485691 8.809733 3.773640 10.775168 10.174498 30 C 10.517392 10.035917 4.287102 11.845271 11.413809 31 C 11.864780 11.255442 5.718506 13.178622 12.624195 32 H 2.750901 3.876264 4.322157 3.984885 4.845101 33 H 4.150764 4.513164 3.659611 5.485802 5.770648 34 H 2.899228 4.129366 4.836633 4.174889 5.123201 35 H 4.564998 3.869961 4.131130 5.585943 5.018147 36 H 3.362829 3.040209 5.372686 4.148703 3.879365 37 H 4.544091 4.663770 4.312582 5.509209 5.608111 38 H 4.045939 2.920623 4.973359 5.105835 4.245604 39 H 3.357272 1.083061 6.672898 3.874106 2.149085 40 H 2.155442 3.874022 8.688263 1.083000 3.416620 41 H 3.846384 2.168138 8.978569 3.405881 1.083820 42 H 3.758630 4.831664 7.139745 4.450816 5.403210 43 H 7.626694 8.394306 2.219662 8.967377 9.645774 44 H 5.869249 4.967885 7.983633 6.454364 5.624058 45 H 9.290050 9.599438 2.749768 10.661458 10.941689 46 H 7.407762 6.687149 2.681327 8.668660 8.049175 47 H 11.295239 11.234973 4.663497 12.666220 12.615487 48 H 9.825497 8.892486 4.640288 11.060897 10.224637 21 22 23 24 25 21 C 0.000000 22 C 6.943757 0.000000 23 C 5.130306 8.900374 0.000000 24 C 7.839792 2.544290 9.852857 0.000000 25 C 2.099300 7.726470 5.714979 7.955420 0.000000 26 C 8.875196 3.033593 11.155464 1.407359 9.061681 27 C 8.005820 3.787587 9.819186 1.406742 7.766177 28 C 9.906640 4.420053 12.263448 2.432184 9.877017 29 C 9.132927 4.971545 11.056247 2.432801 8.698290 30 C 10.030258 5.233262 12.225948 2.812984 9.717335 31 C 11.251852 6.640945 13.499039 4.244403 10.786749 32 H 4.990047 4.226807 4.861776 5.705605 6.084204 33 H 3.204179 3.880204 6.150010 4.680614 3.884507 34 H 2.654903 4.680629 5.113579 6.093733 4.152867 35 H 6.456103 4.891786 5.747493 4.941332 6.583142 36 H 6.208137 5.794542 4.340691 6.430777 6.653406 37 H 7.054750 4.629007 5.956881 5.383512 7.647210 38 H 3.701920 5.725651 5.151950 5.657167 3.169138 39 H 4.719668 7.344107 3.376254 7.485177 4.333117 40 H 5.114511 8.551405 2.165327 10.020878 6.413977 41 H 5.820779 9.491716 2.147167 9.899282 5.615319 42 H 1.080709 7.015506 5.214585 8.233811 3.158159 43 H 7.691478 1.079839 9.873633 2.951799 8.542222 44 H 3.144191 8.541919 6.317296 8.514299 1.081201 45 H 9.025814 2.735237 11.396482 2.167969 9.439345 46 H 7.415040 4.055584 8.920462 2.150531 7.071708 47 H 10.751763 5.077398 13.250586 3.414141 10.781608 48 H 9.458886 5.912898 11.210290 3.415038 8.798383 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405459 0.000000 31 C 3.727215 3.727567 2.459364 2.459095 1.431420 32 H 6.831110 6.161352 8.101706 7.543622 8.420740 33 H 5.753160 5.001430 6.857123 6.237655 7.073205 34 H 7.118015 6.557280 8.337240 7.862559 8.673896 35 H 6.287012 4.730630 7.231968 5.922365 7.082199 36 H 7.731972 6.402549 8.796780 7.649062 8.767481 37 H 6.554499 5.575712 7.657482 6.834721 7.786477 38 H 6.978246 5.316537 7.832693 6.389676 7.582399 39 H 8.873324 7.093607 9.763093 8.171218 9.456932 40 H 11.189121 10.287428 12.429452 11.621102 12.635050 41 H 11.280711 9.560055 12.219464 10.643694 11.936050 42 H 9.201909 8.560057 10.313913 9.743704 10.567820 43 H 2.922725 4.331397 4.262083 5.333498 5.311484 44 H 9.617342 8.175466 10.319328 8.984336 10.033958 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414673 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823752 0.000000 33 H 8.391552 3.253414 0.000000 34 H 10.035093 2.624598 1.777895 0.000000 35 H 8.327115 3.063754 4.293690 4.776395 0.000000 36 H 10.051171 2.499672 4.737259 4.548956 1.775327 37 H 9.100335 2.477621 4.869491 4.902228 1.773601 38 H 8.749126 4.050800 2.623462 3.475721 3.515344 39 H 10.607593 4.338718 4.556627 4.591117 3.577907 40 H 13.995239 4.506997 6.160088 4.655284 6.451535 41 H 13.084052 5.825253 6.625250 6.122081 5.582186 42 H 11.835837 4.954632 3.585176 2.555092 6.888360 43 H 6.648647 5.159468 4.729082 5.471405 5.943892 44 H 11.004889 7.017024 4.781385 5.205468 7.182835 45 H 4.589039 6.864614 5.936729 7.126589 6.755737 46 H 4.603402 5.596521 4.538652 6.066362 3.864328 47 H 2.682275 8.978472 7.732637 9.167387 8.253999 48 H 2.681948 8.070712 6.738376 8.390565 6.131529 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018537 4.843079 0.000000 39 H 3.206409 4.744482 2.431734 0.000000 40 H 4.945085 6.147851 6.083877 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498936 4.304749 42 H 6.468376 7.230281 4.530648 5.379813 4.749969 43 H 6.824722 5.582054 6.726615 8.407047 9.393824 44 H 7.344641 8.397325 3.695711 4.728294 7.239864 45 H 8.044833 6.774741 7.494866 9.373480 11.223230 46 H 5.568627 4.952963 4.426630 6.084769 9.539672 47 H 9.784080 8.576076 8.855111 10.816760 13.327655 48 H 7.891394 7.240235 6.482632 8.147997 11.964935 41 42 43 44 45 41 H 0.000000 42 H 6.270185 0.000000 43 H 10.538547 7.691869 0.000000 44 H 5.900397 4.174195 9.359128 0.000000 45 H 11.714862 9.230549 2.256946 10.077045 0.000000 46 H 8.548103 8.031608 4.806127 7.457788 4.302994 47 H 13.267236 11.111929 4.707954 11.229737 2.452758 48 H 10.590148 10.157991 6.355354 8.966841 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620586 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1360562058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1884. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 3491 3327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1884. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.33D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000766 -0.000003408 -0.000002339 2 9 0.000000462 -0.000002918 -0.000000786 3 9 -0.000000064 0.000000860 -0.000000205 4 8 -0.000000316 0.000001583 0.000000579 5 7 -0.000000295 -0.000001357 0.000003394 6 7 0.000000372 -0.000000072 -0.000001590 7 7 -0.000000409 0.000000230 0.000003990 8 7 -0.000000435 -0.000001612 0.000005928 9 7 -0.000000452 0.000003548 0.000000034 10 6 0.000000072 -0.000000057 0.000000123 11 6 0.000000120 -0.000000434 -0.000001925 12 6 0.000000036 -0.000001618 0.000001478 13 6 -0.000000046 0.000000187 0.000000001 14 6 0.000000226 0.000001069 -0.000003244 15 6 0.000000355 -0.000001152 -0.000001797 16 6 0.000000126 -0.000001265 -0.000000472 17 6 -0.000000284 0.000001853 0.000000357 18 6 0.000000243 -0.000001088 -0.000001575 19 6 0.000000238 -0.000001052 -0.000000495 20 6 -0.000000304 0.000002107 0.000000319 21 6 -0.000000194 -0.000002264 0.000004342 22 6 0.000000569 -0.000002866 -0.000002207 23 6 -0.000000065 0.000000651 -0.000000188 24 6 0.000000160 -0.000000107 -0.000001284 25 6 -0.000000705 0.000000126 0.000005827 26 6 0.000000218 -0.000000989 -0.000001502 27 6 -0.000000189 0.000001716 -0.000000759 28 6 0.000000115 -0.000000105 -0.000000951 29 6 -0.000000420 0.000002667 -0.000000512 30 6 -0.000000163 0.000001807 -0.000000630 31 6 -0.000000120 0.000002782 -0.000000351 32 1 0.000000456 -0.000001650 -0.000002356 33 1 0.000000042 -0.000001657 0.000001597 34 1 0.000000257 -0.000002948 0.000001015 35 1 0.000000031 0.000002294 -0.000002749 36 1 0.000000176 0.000001557 -0.000003238 37 1 0.000000408 0.000000754 -0.000004550 38 1 -0.000000398 0.000001639 0.000002011 39 1 -0.000000438 0.000002989 0.000000717 40 1 0.000000370 -0.000002209 -0.000000889 41 1 -0.000000496 0.000003430 0.000000584 42 1 0.000000046 -0.000003659 0.000003839 43 1 0.000000678 -0.000003882 -0.000002387 44 1 -0.000000867 0.000001070 0.000006767 45 1 0.000000552 -0.000002340 -0.000001988 46 1 -0.000000204 0.000002406 -0.000000585 47 1 0.000000264 -0.000000712 -0.000001331 48 1 -0.000000494 0.000004098 -0.000000021 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006767 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000036 Search for a local minimum. Step number 131 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 131 DE= -1.50D-11 DEPred=-2.28D-11 R= 6.58D-01 Trust test= 6.58D-01 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-1.53484399D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.81296 0.18704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 0.00000 -0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 0.00000 0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 -0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 -0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 -0.00000 0.00000 2.65952 R41 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 -0.00000 0.00000 0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 -0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 -0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 -0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 -0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 -0.00000 0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 -0.00000 0.00000 0.00000 1.90669 A5 2.27502 0.00000 -0.00000 0.00000 0.00000 2.27502 A6 1.96251 -0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 0.00000 -0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 -0.00000 0.00000 0.00000 1.87060 A10 1.90409 0.00000 -0.00000 0.00000 0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 -0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 -0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 -0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 -0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 -0.00000 -0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 0.00000 -0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 -0.00000 0.00000 0.00000 1.89739 A25 1.94228 0.00000 0.00000 -0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 -0.00000 -0.00000 -0.00000 1.90629 A27 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 0.00000 -0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 -0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 -0.00000 0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 0.00000 -0.00000 0.00000 0.00000 1.89901 A34 1.89551 0.00000 -0.00000 0.00000 0.00000 1.89551 A35 1.88943 0.00000 -0.00000 0.00000 0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 0.00000 0.00000 1.97868 A37 2.10636 -0.00000 0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 0.00000 -0.00000 0.00000 0.00000 2.19751 A39 2.08125 -0.00000 -0.00000 0.00000 0.00000 2.08125 A40 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 A41 2.16133 0.00000 0.00000 -0.00000 -0.00000 2.16133 A42 2.13342 -0.00000 -0.00000 0.00000 0.00000 2.13342 A43 2.05963 -0.00000 0.00000 -0.00000 -0.00000 2.05963 A44 2.09011 0.00000 -0.00000 0.00000 0.00000 2.09011 A45 1.99850 0.00000 -0.00000 0.00000 0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 -0.00000 -0.00000 0.00000 0.00000 2.20724 A48 2.04635 0.00000 -0.00000 0.00000 0.00000 2.04635 A49 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A50 2.12536 -0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 -0.00000 0.00000 0.00000 2.12069 A53 2.09529 -0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00014 D118 -3.14138 -0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.015173D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764628 -1.778955 2.571628 2 9 0 -3.577953 -1.141548 1.742129 3 9 0 -7.049221 -1.128227 -1.422042 4 8 0 -0.882562 0.275600 -1.278990 5 7 0 -2.123234 2.064599 0.713510 6 7 0 1.551771 -1.020308 0.239901 7 7 0 -1.800109 2.771375 -0.406054 8 7 0 -3.448411 3.818605 0.736248 9 7 0 8.669043 0.995208 -1.657414 10 6 0 -1.573943 -0.217072 -0.145677 11 6 0 -0.893067 -1.575049 0.259504 12 6 0 -1.444160 0.809579 1.015629 13 6 0 -3.058589 -0.466741 -0.481635 14 6 0 -0.817741 -2.545974 -0.933356 15 6 0 0.480081 -1.401024 0.869798 16 6 0 -3.987632 -0.912023 0.464212 17 6 0 -3.547643 -0.258098 -1.777351 18 6 0 2.666313 -0.991901 1.061873 19 6 0 -5.326998 -1.141936 0.182973 20 6 0 -4.884460 -0.474654 -2.111954 21 6 0 -3.106117 2.705545 1.374924 22 6 0 2.426610 -1.372696 2.361092 23 6 0 -5.751805 -0.913174 -1.120133 24 6 0 3.961481 -0.571614 0.496728 25 6 0 -2.626085 3.808185 -0.345778 26 6 0 5.140287 -0.573688 1.265540 27 6 0 4.034185 -0.154766 -0.844866 28 6 0 6.350450 -0.172402 0.718033 29 6 0 5.239590 0.248494 -1.403898 30 6 0 6.409271 0.242988 -0.624710 31 6 0 7.655329 0.657641 -1.194241 32 1 0 -1.532356 -2.017114 1.027973 33 1 0 -0.385856 1.023952 1.176987 34 1 0 -1.875808 0.421017 1.936871 35 1 0 -0.169070 -2.144300 -1.712804 36 1 0 -1.810874 -2.717453 -1.355367 37 1 0 -0.414372 -3.507611 -0.605161 38 1 0 -1.073542 1.232841 -1.346107 39 1 0 -2.850973 0.076250 -2.536222 40 1 0 -6.007230 -1.485323 0.952557 41 1 0 -5.250233 -0.309621 -3.118751 42 1 0 -3.528031 2.336140 2.298753 43 1 0 3.116160 -1.435530 3.189719 44 1 0 -2.627412 4.577379 -1.105603 45 1 0 5.118929 -0.893769 2.301339 46 1 0 3.130216 -0.150773 -1.441486 47 1 0 7.251149 -0.179537 1.321783 48 1 0 5.281592 0.568296 -2.439324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466807 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664943 4.289592 6.326047 0.000000 5 N 5.154150 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346536 8.760751 3.148394 4.821474 7 N 6.012485 4.804829 6.617575 2.798714 1.362852 8 N 7.242306 5.062776 6.488081 4.816394 2.198443 9 N 9.384058 12.888426 15.862793 9.586146 11.101266 10 C 3.910516 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741709 2.981236 6.412022 2.421942 1.458592 13 C 5.065699 2.381224 4.152959 2.433504 2.951431 14 C 3.921368 4.092603 6.409381 2.843404 5.066939 15 C 1.766359 4.158837 7.875108 3.047155 4.337305 16 C 5.270365 1.361466 3.602502 3.753753 3.521138 17 C 6.310492 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282993 10.028959 4.436295 5.692390 19 C 6.574145 2.343102 2.354211 4.888738 4.563710 20 C 7.453143 4.123792 2.364176 4.155947 4.696320 21 C 6.043634 3.893275 6.170000 4.229904 1.346974 22 C 1.723820 6.040804 10.206039 5.188227 5.935537 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662826 11.190489 5.228355 6.634784 25 C 7.157117 5.455755 6.714957 4.048446 2.101200 26 C 4.722808 8.749703 12.494587 6.593226 7.747517 27 C 5.000042 8.100057 11.141034 4.954602 6.728144 28 C 6.100675 10.028021 13.603114 7.516999 8.763990 29 C 6.319861 9.464606 12.365701 6.123486 7.873553 30 C 6.794617 10.356810 13.551641 7.321200 8.826819 31 C 8.221954 11.749297 14.814351 8.546855 10.061776 32 H 2.777720 2.336899 6.101515 3.316753 4.136231 33 H 3.335405 3.898494 7.469086 2.615066 2.077556 34 H 3.494953 2.318799 6.359768 3.368894 2.063781 35 H 4.400185 4.956062 6.960849 2.559919 5.236467 36 H 4.789080 3.898785 5.474519 3.134639 5.219755 37 H 3.803983 4.595244 7.095771 3.871167 5.975670 38 H 5.272422 4.631090 6.425663 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344145 3.878646 40 H 6.968908 2.577400 2.617629 5.860279 5.267307 41 H 8.409395 5.207377 2.604860 4.775328 5.486462 42 H 5.952764 3.522306 6.184249 4.903527 2.135459 43 H 2.455541 6.855151 11.166814 6.235953 6.770064 44 H 8.088940 6.459042 7.225404 4.645413 3.142838 45 H 4.451578 8.718364 12.727231 7.085483 7.982610 46 H 4.934781 7.491099 10.226276 4.038637 6.095130 47 H 6.796706 10.879872 14.592093 8.551516 9.658427 48 H 7.142981 9.944830 12.488474 6.279238 8.186008 6 7 8 9 10 6 N 0.000000 7 N 5.101884 0.000000 8 N 6.975905 2.262398 0.000000 9 N 7.636601 10.692232 12.670196 0.000000 10 C 3.250222 3.008283 4.536311 10.424669 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595253 2.448781 3.626198 10.462146 1.555470 13 C 4.699198 3.474893 4.472068 11.876746 1.542523 14 C 3.052667 5.432983 7.086316 10.152010 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.545000 4.371503 4.769026 12.974215 2.584728 17 C 5.536631 3.756599 4.790358 12.281391 2.561159 18 C 1.385153 6.022125 7.786967 6.883015 4.476416 19 C 6.880080 5.300934 5.333121 14.277380 3.879280 20 C 6.874156 4.791661 5.348511 13.640548 3.859031 21 C 6.071752 2.209496 1.328148 12.279035 3.633383 22 C 2.321416 6.534185 8.006597 7.792518 4.860429 23 C 7.429898 5.449927 5.580458 14.556492 4.346108 24 C 2.464546 6.722091 8.616141 5.408919 5.583842 25 C 6.411851 1.326968 1.359084 11.713801 4.165302 26 C 3.758836 7.883703 9.661166 4.843265 6.870195 27 C 2.843987 6.541701 8.618401 4.844026 5.651888 28 C 4.896415 8.738479 10.580461 3.518798 7.971448 29 C 4.232251 7.544401 9.633654 3.518949 6.944358 30 C 5.093013 8.592699 10.574079 2.595936 8.010794 31 C 6.490432 9.720824 11.705192 1.164516 9.329741 32 H 3.335644 5.005772 6.149146 10.970594 2.149264 33 H 2.968421 2.749476 4.169362 9.488196 2.168209 34 H 4.087227 3.319520 3.931689 11.155378 2.198928 35 H 2.835086 5.341512 7.232439 9.379330 2.853728 36 H 4.090546 5.570327 7.055242 11.122219 2.787722 37 H 3.281239 6.433162 8.042277 10.192696 3.519002 38 H 3.805833 1.943884 4.081958 9.750453 1.947738 39 H 5.319159 3.592441 5.007116 11.589977 2.726087 40 H 7.606748 6.137196 5.892877 15.111518 4.740107 41 H 7.619244 5.362333 5.928729 14.056470 4.728937 42 H 6.427208 3.239001 2.155334 12.892555 4.038885 43 H 3.364692 7.402523 8.758941 7.761295 5.882735 44 H 7.114074 2.106050 2.154574 11.863656 5.001801 45 H 4.121912 8.284706 9.902288 5.642984 7.158235 46 H 2.464679 5.824017 7.986039 5.660257 4.879818 47 H 5.861764 9.675670 11.437158 3.502294 8.946345 48 H 4.859370 7.690138 9.841835 3.502637 7.271586 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499324 0.000000 16 C 3.171410 3.120452 1.398578 3.830300 4.512657 17 C 3.595819 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488147 5.952538 4.305197 2.232462 19 C 4.455691 4.424721 2.458307 4.852929 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207037 21 C 4.946235 2.546739 3.675931 6.176024 5.475388 22 C 3.934193 4.642785 6.244137 4.770302 2.452292 23 C 5.093998 5.107363 2.803640 5.200569 6.560048 24 C 4.962841 5.603384 7.088693 5.365091 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198080 6.732817 8.383652 6.650049 4.749591 27 C 5.245441 5.865464 7.108917 5.409888 4.138223 28 C 7.392308 7.861857 9.489776 7.729418 5.999482 29 C 6.610726 7.130319 8.379851 6.687430 5.526620 30 C 7.577021 8.042893 9.495502 7.752630 6.331795 31 C 8.953958 9.365219 10.796300 9.062236 7.744840 32 H 1.093004 2.828096 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593206 34 H 2.786327 1.089031 2.834829 4.261543 3.163651 35 H 2.176745 4.218484 3.560801 1.090713 2.764723 36 H 2.180657 4.265684 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427818 2.752509 3.809888 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987908 40 H 5.161689 5.108048 3.433496 5.622495 6.488386 41 H 5.656749 5.729912 3.432546 5.424409 7.066554 42 H 5.137993 2.884322 3.975812 6.451918 5.663327 43 H 4.967850 5.528445 7.248787 5.805895 3.511715 44 H 6.536348 4.482859 5.100823 7.351649 7.021397 45 H 6.385713 6.901347 8.648647 6.959676 4.881140 46 H 4.594425 5.280588 6.270762 4.645594 3.732074 47 H 8.330916 8.756740 10.470220 8.705898 6.895193 48 H 7.071352 7.565094 8.629163 7.012024 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871165 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349133 6.862219 4.599584 5.043262 22 C 6.704690 7.352600 1.374930 8.057039 8.617793 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956464 7.852176 1.474276 9.311259 9.223085 25 C 4.978982 4.408325 7.282292 5.663763 5.153867 26 C 9.169269 9.210803 2.517325 10.538449 10.578885 27 C 8.163128 7.639654 2.491490 9.469039 9.013882 28 C 10.367613 10.208160 3.789811 11.729837 11.589797 29 C 9.485687 8.809743 3.773640 10.775168 10.174511 30 C 10.517385 10.035925 4.287103 11.845268 11.413819 31 C 11.864774 11.255451 5.718507 13.178620 12.624207 32 H 2.750896 3.876256 4.322157 3.984880 4.845093 33 H 4.150763 4.513165 3.659597 5.485801 5.770649 34 H 2.899227 4.129367 4.836613 4.174888 5.123202 35 H 4.565010 3.869971 4.131133 5.585958 5.018161 36 H 3.362844 3.040208 5.372689 4.148719 3.879368 37 H 4.544097 4.663770 4.312589 5.509216 5.608113 38 H 4.045938 2.920624 4.973365 5.105834 4.245605 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831675 7.139722 4.450823 5.403222 43 H 7.626684 8.394308 2.219661 8.967365 9.645773 44 H 5.869246 4.967887 7.983630 6.454360 5.624059 45 H 9.290039 9.599440 2.749769 10.661447 10.941691 46 H 7.407762 6.687161 2.681326 8.668664 8.049189 47 H 11.295228 11.234977 4.663498 12.666211 12.615493 48 H 9.825496 8.892497 4.640288 11.060900 10.224652 21 22 23 24 25 21 C 0.000000 22 C 6.943748 0.000000 23 C 5.130312 8.900368 0.000000 24 C 7.839766 2.544290 9.852859 0.000000 25 C 2.099300 7.726474 5.714979 7.955405 0.000000 26 C 8.875162 3.033594 11.155463 1.407359 9.061660 27 C 8.005795 3.787588 9.819193 1.406743 7.766161 28 C 9.906601 4.420053 12.263449 2.432184 9.876991 29 C 9.132895 4.971545 11.056255 2.432801 8.698268 30 C 10.030221 5.233263 12.225953 2.812984 9.717309 31 C 11.251810 6.640946 13.499044 4.244404 10.786718 32 H 4.990051 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880205 6.150010 4.680590 3.884507 34 H 2.654903 4.680616 5.113579 6.093707 4.152867 35 H 6.456106 4.891785 5.747509 4.941339 6.583142 36 H 6.208144 5.794542 4.340702 6.430783 6.653405 37 H 7.054753 4.629006 5.956886 5.383524 7.647210 38 H 3.701922 5.725662 5.151950 5.657168 3.169139 39 H 4.719677 7.344114 3.376254 7.485188 4.333124 40 H 5.114512 8.551392 2.165327 10.020870 6.413973 41 H 5.820788 9.491719 2.147166 9.899293 5.615324 42 H 1.080709 7.015490 5.214594 8.233779 3.158159 43 H 7.691470 1.079838 9.873626 2.951799 8.542228 44 H 3.144191 8.541926 6.317294 8.514288 1.081201 45 H 9.025779 2.735238 11.396478 2.167969 9.439324 46 H 7.415023 4.055583 8.920472 2.150531 7.071699 47 H 10.751720 5.077398 13.250585 3.414141 10.781579 48 H 9.458857 5.912898 11.210301 3.415039 8.798361 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831111 6.161351 8.101707 7.543622 8.420740 33 H 5.753134 5.001403 6.857093 6.237624 7.073173 34 H 7.117985 6.557256 8.337208 7.862531 8.673865 35 H 6.287021 4.730636 7.231978 5.922373 7.082208 36 H 7.731980 6.402554 8.796789 7.649068 8.767489 37 H 6.554515 5.575723 7.657499 6.834735 7.786494 38 H 6.978246 5.316537 7.832690 6.389673 7.582395 39 H 8.873333 7.093621 9.763104 8.171233 9.456945 40 H 11.189109 10.287426 12.429442 11.621100 12.635044 41 H 11.280720 9.560071 12.219476 10.643712 11.936066 42 H 9.201868 8.560028 10.313867 9.743669 10.567776 43 H 2.922725 4.331398 4.262083 5.333498 5.311485 44 H 9.617326 8.175454 10.319306 8.984317 10.033935 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391518 3.253421 0.000000 34 H 10.035060 2.624602 1.777895 0.000000 35 H 8.327125 3.063753 4.293683 4.776394 0.000000 36 H 10.051181 2.499672 4.737257 4.548961 1.775327 37 H 9.100353 2.477619 4.869489 4.902228 1.773601 38 H 8.749120 4.050800 2.623461 3.475720 3.515341 39 H 10.607607 4.338711 4.556628 4.591119 3.577913 40 H 13.995234 4.506993 6.160087 4.655282 6.451551 41 H 13.084070 5.825244 6.625251 6.122082 5.582200 42 H 11.835790 4.954637 3.585172 2.555092 6.888364 43 H 6.648648 5.159466 4.729086 5.471393 5.943890 44 H 11.004861 7.017024 4.781384 5.205468 7.182834 45 H 4.589039 6.864617 5.936706 7.126560 6.755746 46 H 4.603403 5.596520 4.538628 6.066343 3.864331 47 H 2.682276 8.978473 7.732607 9.167353 8.254010 48 H 2.681948 8.070711 6.738345 8.390539 6.131535 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018529 4.843077 0.000000 39 H 3.206400 4.744478 2.431736 0.000000 40 H 4.945104 6.147861 6.083876 4.957019 0.000000 41 H 4.553720 6.319084 4.792307 2.498937 4.304749 42 H 6.468387 7.230285 4.530650 5.379823 4.749974 43 H 6.824720 5.582052 6.726628 8.407054 9.393808 44 H 7.344637 8.397324 3.695712 4.728299 7.239858 45 H 8.044843 6.774757 7.494867 9.373488 11.223216 46 H 5.568629 4.952969 4.426631 6.084785 9.539674 47 H 9.784090 8.576095 8.855108 10.816770 13.327642 48 H 7.891399 7.240247 6.482628 8.148013 11.964936 41 42 43 44 45 41 H 0.000000 42 H 6.270198 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900400 4.174195 9.359139 0.000000 45 H 11.714868 9.230506 2.256947 10.077029 0.000000 46 H 8.548121 8.031586 4.806127 7.457782 4.302994 47 H 13.267247 11.111878 4.707955 11.229712 2.452758 48 H 10.590170 10.157957 6.355355 8.966822 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1363645657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 -0.000000 0.000002 Rot= 1.000000 -0.000001 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3346 3013. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3330 2905. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000696 -0.000003389 -0.000002465 2 9 0.000000437 -0.000002929 -0.000000817 3 9 -0.000000091 0.000000861 -0.000000227 4 8 -0.000000234 0.000001556 0.000000688 5 7 -0.000000203 -0.000001356 0.000003323 6 7 0.000000132 -0.000000078 -0.000001534 7 7 -0.000000552 0.000000309 0.000004344 8 7 -0.000000413 -0.000001488 0.000005826 9 7 -0.000000481 0.000003509 0.000000054 10 6 -0.000000035 -0.000000055 0.000000124 11 6 0.000000325 -0.000000557 -0.000001851 12 6 0.000000038 -0.000001585 0.000001442 13 6 0.000000006 0.000000154 -0.000000004 14 6 0.000000211 0.000001168 -0.000003163 15 6 0.000000212 -0.000001136 -0.000001843 16 6 0.000000229 -0.000001228 -0.000000452 17 6 -0.000000261 0.000001870 0.000000379 18 6 0.000000449 -0.000001080 -0.000001615 19 6 0.000000143 -0.000001066 -0.000000564 20 6 -0.000000304 0.000002111 0.000000299 21 6 -0.000000112 -0.000002419 0.000004267 22 6 0.000000577 -0.000002822 -0.000002181 23 6 -0.000000049 0.000000621 -0.000000111 24 6 0.000000204 -0.000000100 -0.000001311 25 6 -0.000000679 0.000000090 0.000005641 26 6 0.000000201 -0.000000959 -0.000001596 27 6 -0.000000142 0.000001696 -0.000000633 28 6 0.000000088 -0.000000067 -0.000001132 29 6 -0.000000370 0.000002682 -0.000000458 30 6 -0.000000166 0.000001754 -0.000000532 31 6 -0.000000152 0.000002822 -0.000000360 32 1 0.000000488 -0.000001652 -0.000002337 33 1 0.000000040 -0.000001693 0.000001574 34 1 0.000000258 -0.000002916 0.000000997 35 1 0.000000021 0.000002274 -0.000002766 36 1 0.000000162 0.000001551 -0.000003272 37 1 0.000000418 0.000000728 -0.000004571 38 1 -0.000000444 0.000001667 0.000001953 39 1 -0.000000444 0.000003010 0.000000705 40 1 0.000000375 -0.000002212 -0.000000879 41 1 -0.000000482 0.000003426 0.000000590 42 1 0.000000009 -0.000003680 0.000003931 43 1 0.000000761 -0.000003876 -0.000002347 44 1 -0.000000889 0.000001097 0.000006792 45 1 0.000000485 -0.000002394 -0.000001934 46 1 -0.000000231 0.000002415 -0.000000633 47 1 0.000000255 -0.000000723 -0.000001346 48 1 -0.000000486 0.000004091 0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006792 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000143 RMS 0.000000026 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= -1.82D-11 DEPred=-4.02D-12 R= 4.53D+00 Trust test= 4.53D+00 RLast= 4.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-6.28674510D-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= 4.65262806D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 -0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 0.00000 0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000220 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.356447D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778952 2.571636 2 9 0 -3.577955 -1.141538 1.742134 3 9 0 -7.049220 -1.128232 -1.422040 4 8 0 -0.882560 0.275588 -1.278992 5 7 0 -2.123230 2.064602 0.713496 6 7 0 1.551769 -1.020308 0.239907 7 7 0 -1.800103 2.771371 -0.406072 8 7 0 -3.448404 3.818611 0.736222 9 7 0 8.669035 0.995227 -1.657412 10 6 0 -1.573942 -0.217076 -0.145676 11 6 0 -0.893068 -1.575051 0.259514 12 6 0 -1.444159 0.809582 1.015623 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817743 -2.545983 -0.933341 15 6 0 0.480080 -1.401023 0.869806 16 6 0 -3.987633 -0.912021 0.464215 17 6 0 -3.547641 -0.258109 -1.777351 18 6 0 2.666313 -0.991901 1.061878 19 6 0 -5.326999 -1.141934 0.182977 20 6 0 -4.884458 -0.474666 -2.111954 21 6 0 -3.106112 2.705553 1.374905 22 6 0 2.426611 -1.372694 2.361097 23 6 0 -5.751805 -0.913178 -1.120131 24 6 0 3.961479 -0.571613 0.496731 25 6 0 -2.626076 3.808183 -0.345803 26 6 0 5.140297 -0.573747 1.265523 27 6 0 4.034169 -0.154704 -0.844846 28 6 0 6.350459 -0.172456 0.718016 29 6 0 5.239573 0.248561 -1.403877 30 6 0 6.409266 0.242998 -0.624708 31 6 0 7.655323 0.657656 -1.194239 32 1 0 -1.532358 -2.017111 1.027986 33 1 0 -0.385855 1.023954 1.176982 34 1 0 -1.875809 0.421027 1.936867 35 1 0 -0.169072 -2.144315 -1.712791 36 1 0 -1.810876 -2.717464 -1.355351 37 1 0 -0.414376 -3.507619 -0.605140 38 1 0 -1.073538 1.232830 -1.346114 39 1 0 -2.850970 0.076234 -2.536223 40 1 0 -6.007232 -1.485315 0.952562 41 1 0 -5.250231 -0.309638 -3.118752 42 1 0 -3.528029 2.336155 2.298736 43 1 0 3.116163 -1.435522 3.189724 44 1 0 -2.627401 4.577372 -1.105633 45 1 0 5.118951 -0.893883 2.301305 46 1 0 3.130191 -0.150666 -1.441451 47 1 0 7.251168 -0.179638 1.321750 48 1 0 5.281563 0.568412 -2.439288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466813 0.000000 3 F 8.799383 4.697004 0.000000 4 O 4.664945 4.289593 6.326047 0.000000 5 N 5.154156 3.667922 6.246606 2.951244 0.000000 6 N 2.575284 5.346536 8.760749 3.148390 4.821469 7 N 6.012490 4.804831 6.617577 2.798714 1.362852 8 N 7.242314 5.062778 6.488084 4.816394 2.198443 9 N 9.384058 12.888423 15.862788 9.586139 11.101250 10 C 3.910519 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741716 2.981237 6.412023 2.421942 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951432 14 C 3.921365 4.092604 6.409380 2.843403 5.066938 15 C 1.766359 4.158839 7.875109 3.047154 4.337304 16 C 5.270370 1.361466 3.602502 3.753753 3.521139 17 C 6.310494 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282995 10.028959 4.436293 5.692389 19 C 6.574149 2.343101 2.354211 4.888738 4.563711 20 C 7.453146 4.123792 2.364176 4.155947 4.696321 21 C 6.043642 3.893277 6.170001 4.229904 1.346974 22 C 1.723820 6.040809 10.206041 5.188227 5.935541 23 C 7.539405 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662827 11.190487 5.228351 6.634780 25 C 7.157123 5.455758 6.714959 4.048446 2.101201 26 C 4.722808 8.749713 12.494590 6.593234 7.747545 27 C 5.000042 8.100046 11.141025 4.954580 6.728099 28 C 6.100674 10.028028 13.603116 7.517004 8.764009 29 C 6.319860 9.464595 12.365691 6.123466 7.873509 30 C 6.794617 10.356808 13.551637 7.321194 8.826807 31 C 8.221954 11.749294 14.814347 8.546847 10.061761 32 H 2.777720 2.336901 6.101517 3.316753 4.136232 33 H 3.335410 3.898495 7.469087 2.615067 2.077556 34 H 3.494961 2.318800 6.359768 3.368894 2.063781 35 H 4.400182 4.956062 6.960848 2.559918 5.236467 36 H 4.789078 3.898785 5.474518 3.134639 5.219755 37 H 3.803978 4.595244 7.095771 3.871166 5.975670 38 H 5.272425 4.631091 6.425664 0.978411 2.456765 39 H 6.527213 4.507307 4.507488 2.344144 3.878645 40 H 6.968913 2.577400 2.617629 5.860279 5.267308 41 H 8.409397 5.207377 2.604860 4.775327 5.486463 42 H 5.952773 3.522308 6.184249 4.903527 2.135459 43 H 2.455541 6.855156 11.166817 6.235952 6.770067 44 H 8.088945 6.459045 7.225407 4.645413 3.142838 45 H 4.451577 8.718382 12.727239 7.085501 7.982666 46 H 4.934781 7.491079 10.226261 4.038596 6.095050 47 H 6.796705 10.879885 14.592098 8.551528 9.658464 48 H 7.142981 9.944813 12.488460 6.279208 8.185939 6 7 8 9 10 6 N 0.000000 7 N 5.101878 0.000000 8 N 6.975900 2.262398 0.000000 9 N 7.636601 10.692211 12.670174 0.000000 10 C 3.250219 3.008283 4.536311 10.424663 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595249 2.448781 3.626198 10.462135 1.555470 13 C 4.699196 3.474894 4.472069 11.876741 1.542523 14 C 3.052668 5.432982 7.086316 10.152015 2.572171 15 C 1.300090 4.923004 6.534172 8.898755 2.579135 16 C 5.544999 4.371505 4.769028 12.974210 2.584728 17 C 5.536629 3.756600 4.790359 12.281385 2.561159 18 C 1.385153 6.022122 7.786965 6.883015 4.476416 19 C 6.880079 5.300937 5.333123 14.277376 3.879280 20 C 6.874154 4.791663 5.348512 13.640541 3.859031 21 C 6.071748 2.209496 1.328148 12.279017 3.633383 22 C 2.321416 6.534187 8.006601 7.792517 4.860431 23 C 7.429897 5.449929 5.580460 14.556487 4.346108 24 C 2.464546 6.722084 8.616135 5.408919 5.583840 25 C 6.411846 1.326968 1.359084 11.713777 4.165302 26 C 3.758835 7.883730 9.661198 4.843265 6.870204 27 C 2.843988 6.541648 8.618347 4.844026 5.651870 28 C 4.896414 8.738498 10.580485 3.518798 7.971455 29 C 4.232252 7.544350 9.633598 3.518949 6.944341 30 C 5.093013 8.592683 10.574062 2.595936 8.010790 31 C 6.490432 9.720806 11.705172 1.164516 9.329736 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968417 2.749477 4.169362 9.488184 2.168209 34 H 4.087225 3.319520 3.931690 11.155370 2.198928 35 H 2.835086 5.341511 7.232438 9.379335 2.853727 36 H 4.090546 5.570327 7.055242 11.122224 2.787722 37 H 3.281241 6.433162 8.042277 10.192706 3.519002 38 H 3.805828 1.943884 4.081957 9.750441 1.947738 39 H 5.319155 3.592441 5.007116 11.589969 2.726087 40 H 7.606747 6.137198 5.892880 15.111515 4.740107 41 H 7.619241 5.362334 5.928730 14.056463 4.728937 42 H 6.427205 3.239001 2.155334 12.892539 4.038885 43 H 3.364692 7.402524 8.758945 7.761292 5.882736 44 H 7.114067 2.106050 2.154574 11.863629 5.001802 45 H 4.121909 8.284761 9.902355 5.642984 7.158254 46 H 2.464682 5.823925 7.985945 5.660257 4.879785 47 H 5.861763 9.675708 11.437206 3.502294 8.946358 48 H 4.859371 7.690058 9.841747 3.502637 7.271561 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120453 1.398579 3.830300 4.512658 17 C 3.595819 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488147 5.952538 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852928 5.853292 20 C 4.771363 4.823556 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675932 6.176024 5.475388 22 C 3.934193 4.642789 6.244139 4.770300 2.452292 23 C 5.093998 5.107363 2.803640 5.200568 6.560048 24 C 4.962841 5.603381 7.088691 5.365091 3.598228 25 C 5.687612 3.498859 4.298898 6.632548 6.185607 26 C 6.198077 6.732839 8.383659 6.650034 4.749590 27 C 5.245442 5.865430 7.108903 5.409907 4.138223 28 C 7.392306 7.861873 9.489781 7.729407 5.999481 29 C 6.610728 7.130287 8.379838 6.687448 5.526620 30 C 7.577020 8.042884 9.495498 7.752634 6.331795 31 C 8.953958 9.365209 10.796295 9.062241 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834828 4.261543 3.163652 35 H 2.176745 4.218483 3.560800 1.090713 2.764722 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724992 4.031628 1.093235 2.722731 38 H 3.239569 2.427818 2.752509 3.809887 3.776402 39 H 3.791605 3.890055 2.135245 3.685006 4.987907 40 H 5.161689 5.108049 3.433496 5.622495 6.488387 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975812 6.451918 5.663328 43 H 4.967850 5.528448 7.248789 5.805894 3.511715 44 H 6.536348 4.482859 5.100825 7.351649 7.021396 45 H 6.385709 6.901390 8.648661 6.959648 4.881138 46 H 4.594428 5.280527 6.270737 4.645632 3.732075 47 H 8.330913 8.756768 10.470230 8.705880 6.895192 48 H 7.071354 7.565046 8.629143 7.012052 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042886 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833181 4.349133 6.862219 4.599586 5.043263 22 C 6.704693 7.352601 1.374930 8.057042 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852173 1.474276 9.311259 9.223082 25 C 4.978984 4.408326 7.282290 5.663766 5.153869 26 C 9.169276 9.210808 2.517325 10.538455 10.578889 27 C 8.163117 7.639640 2.491490 9.469029 9.013870 28 C 10.367619 10.208163 3.789811 11.729842 11.589799 29 C 9.485676 8.809729 3.773640 10.775158 10.174499 30 C 10.517382 10.035920 4.287102 11.845265 11.413814 31 C 11.864770 11.255445 5.718507 13.178616 12.624201 32 H 2.750898 3.876258 4.322156 3.984881 4.845094 33 H 4.150764 4.513165 3.659596 5.485802 5.770649 34 H 2.899227 4.129366 4.836614 4.174888 5.123201 35 H 4.565010 3.869971 4.131131 5.585957 5.018160 36 H 3.362843 3.040208 5.372689 4.148719 3.879368 37 H 4.544097 4.663770 4.312589 5.509216 5.608113 38 H 4.045939 2.920624 4.973363 5.105835 4.245605 39 H 3.357272 1.083061 6.672904 3.874106 2.149085 40 H 2.155442 3.874022 8.688256 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758637 4.831674 7.139723 4.450824 5.403222 43 H 7.626687 8.394309 2.219661 8.967369 9.645775 44 H 5.869249 4.967889 7.983627 6.454363 5.624062 45 H 9.290053 9.599451 2.749768 10.661459 10.941700 46 H 7.407741 6.687137 2.681326 8.668647 8.049170 47 H 11.295238 11.234984 4.663497 12.666220 12.615498 48 H 9.825478 8.892477 4.640288 11.060884 10.224635 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130313 8.900370 0.000000 24 C 7.839762 2.544290 9.852857 0.000000 25 C 2.099300 7.726476 5.714981 7.955398 0.000000 26 C 8.875193 3.033594 11.155467 1.407359 9.061691 27 C 8.005747 3.787586 9.819183 1.406742 7.766105 28 C 9.906623 4.420053 12.263452 2.432184 9.877013 29 C 9.132848 4.971544 11.056244 2.432801 8.698210 30 C 10.030207 5.233262 12.225949 2.812984 9.717291 31 C 11.251794 6.640945 13.499040 4.244404 10.786697 32 H 4.990052 4.226806 4.861770 5.705606 6.084206 33 H 3.204177 3.880208 6.150010 4.680586 3.884507 34 H 2.654903 4.680622 5.113579 6.093706 4.152868 35 H 6.456105 4.891782 5.747508 4.941338 6.583142 36 H 6.208144 5.794540 4.340702 6.430783 6.653405 37 H 7.054753 4.629004 5.956886 5.383526 7.647210 38 H 3.701921 5.725663 5.151951 5.657163 3.169139 39 H 4.719676 7.344114 3.376254 7.485184 4.333124 40 H 5.114514 8.551396 2.165327 10.020870 6.413976 41 H 5.820788 9.491719 2.147166 9.899290 5.615325 42 H 1.080709 7.015497 5.214595 8.233777 3.158159 43 H 7.691474 1.079839 9.873628 2.951798 8.542230 44 H 3.144191 8.541928 6.317297 8.514280 1.081201 45 H 9.025842 2.735238 11.396487 2.167968 9.439388 46 H 7.414939 4.055582 8.920455 2.150531 7.071601 47 H 10.751764 5.077399 13.250591 3.414141 10.781624 48 H 9.458782 5.912897 11.210285 3.415039 8.798270 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543624 8.420741 33 H 5.753160 5.001363 6.857111 6.237588 7.073164 34 H 7.118007 6.557227 8.337224 7.862504 8.673859 35 H 6.287005 4.730657 7.231966 5.922391 7.082211 36 H 7.731967 6.402570 8.796779 7.649084 8.767492 37 H 6.554492 5.575755 7.657483 6.834764 7.786501 38 H 6.978261 5.316502 7.832701 6.389640 7.582384 39 H 8.873337 7.093605 9.763105 8.171217 9.456938 40 H 11.189116 10.287417 12.429447 11.621091 12.635041 41 H 11.280722 9.560059 12.219477 10.643700 11.936060 42 H 9.201899 8.559984 10.313890 9.743625 10.567765 43 H 2.922726 4.331395 4.262083 5.333496 5.311483 44 H 9.617357 8.175394 10.319328 8.984255 10.033915 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391507 3.253420 0.000000 34 H 10.035053 2.624603 1.777895 0.000000 35 H 8.327129 3.063754 4.293682 4.776393 0.000000 36 H 10.051185 2.499672 4.737257 4.548960 1.775327 37 H 9.100362 2.477619 4.869489 4.902228 1.773601 38 H 8.749109 4.050800 2.623462 3.475720 3.515340 39 H 10.607599 4.338711 4.556628 4.591117 3.577913 40 H 13.995231 4.506994 6.160088 4.655283 6.451550 41 H 13.084063 5.825245 6.625251 6.122081 5.582199 42 H 11.835776 4.954638 3.585173 2.555093 6.888364 43 H 6.648646 5.159467 4.729088 5.471398 5.943888 44 H 11.004837 7.017026 4.781385 5.205469 7.182833 45 H 4.589039 6.864611 5.936757 7.126602 6.755718 46 H 4.603403 5.596525 4.538557 6.066292 3.864374 47 H 2.682276 8.978471 7.732639 9.167381 8.253990 48 H 2.681948 8.070715 6.738290 8.390497 6.131567 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843076 0.000000 39 H 3.206400 4.744478 2.431736 0.000000 40 H 4.945104 6.147861 6.083877 4.957019 0.000000 41 H 4.553720 6.319084 4.792307 2.498937 4.304749 42 H 6.468387 7.230286 4.530650 5.379822 4.749976 43 H 6.824720 5.582050 6.726628 8.407054 9.393812 44 H 7.344637 8.397324 3.695712 4.728299 7.239861 45 H 8.044817 6.774713 7.494898 9.373497 11.223228 46 H 5.568663 4.953029 4.426566 6.084759 9.539658 47 H 9.784073 8.576067 8.855129 10.816776 13.327651 48 H 7.891426 7.240294 6.482577 8.147990 11.964922 41 42 43 44 45 41 H 0.000000 42 H 6.270197 0.000000 43 H 10.538549 7.691859 0.000000 44 H 5.900402 4.174195 9.359140 0.000000 45 H 11.714875 9.230570 2.256950 10.077094 0.000000 46 H 8.548103 8.031511 4.806124 7.457679 4.302994 47 H 13.267251 11.111922 4.707955 11.229758 2.452759 48 H 10.590152 10.157889 6.355351 8.966723 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365644986 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 27. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 254. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3159 593. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000645 -0.000003437 -0.000002276 2 9 0.000000489 -0.000002916 -0.000000813 3 9 0.000000000 0.000000864 -0.000000205 4 8 -0.000000255 0.000001581 0.000000675 5 7 -0.000000202 -0.000001304 0.000003323 6 7 0.000000303 -0.000000181 -0.000001480 7 7 -0.000000354 0.000000395 0.000003868 8 7 -0.000000417 -0.000001769 0.000005999 9 7 -0.000000524 0.000003508 0.000000051 10 6 0.000000003 -0.000000019 -0.000000053 11 6 0.000000269 -0.000000613 -0.000001907 12 6 0.000000070 -0.000001778 0.000001486 13 6 0.000000044 0.000000199 0.000000127 14 6 0.000000203 0.000001151 -0.000003172 15 6 0.000000513 -0.000001027 -0.000001899 16 6 0.000000128 -0.000001266 -0.000000416 17 6 -0.000000323 0.000001866 0.000000270 18 6 0.000000049 -0.000000980 -0.000001866 19 6 0.000000223 -0.000001060 -0.000000547 20 6 -0.000000277 0.000002122 0.000000311 21 6 -0.000000507 -0.000001966 0.000004395 22 6 0.000000627 -0.000002897 -0.000002136 23 6 -0.000000156 0.000000634 -0.000000153 24 6 0.000000081 -0.000000093 -0.000001328 25 6 -0.000000637 -0.000000049 0.000005880 26 6 0.000000300 -0.000000979 -0.000001439 27 6 -0.000000084 0.000001736 -0.000000794 28 6 0.000000232 0.000000002 -0.000001191 29 6 -0.000000293 0.000002655 -0.000000425 30 6 -0.000000300 0.000001765 -0.000000636 31 6 -0.000000134 0.000002798 -0.000000301 32 1 0.000000420 -0.000001644 -0.000002341 33 1 0.000000066 -0.000001663 0.000001564 34 1 0.000000224 -0.000002924 0.000001071 35 1 0.000000020 0.000002276 -0.000002748 36 1 0.000000164 0.000001547 -0.000003259 37 1 0.000000414 0.000000744 -0.000004563 38 1 -0.000000458 0.000001657 0.000002001 39 1 -0.000000449 0.000003000 0.000000692 40 1 0.000000372 -0.000002208 -0.000000890 41 1 -0.000000474 0.000003430 0.000000593 42 1 0.000000080 -0.000003679 0.000003843 43 1 0.000000723 -0.000003913 -0.000002293 44 1 -0.000000869 0.000001059 0.000006789 45 1 0.000000531 -0.000002353 -0.000001932 46 1 -0.000000225 0.000002380 -0.000000586 47 1 0.000000241 -0.000000710 -0.000001322 48 1 -0.000000494 0.000004058 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006789 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000315 RMS 0.000000051 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= 7.73D-12 DEPred=-3.36D-12 R=-2.30D+00 Trust test=-2.30D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-3.39987297D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.17709 0.82291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 -0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 -0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 0.00000 -0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 0.00000 -0.00000 2.04224 R39 2.04060 0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 -0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 -0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 -0.00000 0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R47 2.65839 0.00000 -0.00000 0.00000 -0.00000 2.65839 R48 2.04913 0.00000 -0.00000 0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 0.00000 -0.00000 2.65593 R50 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0.00644 D25 -3.13949 0.00000 0.00000 -0.00000 -0.00000 -3.13949 D26 0.00596 -0.00000 -0.00000 0.00000 -0.00000 0.00596 D27 3.14126 -0.00000 -0.00000 -0.00000 -0.00000 3.14126 D28 -0.00791 0.00000 0.00000 -0.00000 0.00000 -0.00791 D29 3.13813 0.00000 -0.00000 0.00000 0.00000 3.13813 D30 -0.92843 -0.00000 0.00000 -0.00000 -0.00000 -0.92843 D31 1.24833 0.00000 0.00000 -0.00000 -0.00000 1.24833 D32 -2.98791 -0.00000 0.00000 -0.00000 -0.00000 -2.98791 D33 -2.99609 -0.00000 -0.00000 -0.00000 -0.00000 -2.99609 D34 -0.81934 0.00000 0.00000 -0.00000 -0.00000 -0.81934 D35 1.22761 -0.00000 0.00000 -0.00000 -0.00000 1.22761 D36 1.16585 0.00000 0.00000 -0.00000 -0.00000 1.16585 D37 -2.94058 0.00000 0.00000 -0.00000 -0.00000 -2.94058 D38 -0.89363 0.00000 0.00000 -0.00000 -0.00000 -0.89363 D39 1.14701 0.00000 0.00000 0.00000 0.00000 1.14701 D40 -0.93946 -0.00000 0.00000 0.00000 0.00000 -0.93946 D41 -3.03965 -0.00000 0.00000 0.00000 0.00000 -3.03965 D42 -3.08926 0.00000 0.00000 -0.00000 0.00000 -3.08926 D43 1.10746 0.00000 0.00000 -0.00000 0.00000 1.10746 D44 -0.99273 0.00000 0.00000 -0.00000 0.00000 -0.99273 D45 -0.97860 0.00000 0.00000 0.00000 0.00000 -0.97860 D46 -3.06506 0.00000 0.00000 0.00000 0.00000 -3.06506 D47 1.11793 0.00000 0.00000 0.00000 0.00000 1.11793 D48 -3.10301 0.00000 0.00000 -0.00000 -0.00000 -3.10301 D49 0.04284 0.00000 0.00000 -0.00000 -0.00000 0.04284 D50 1.12294 -0.00000 0.00000 -0.00000 -0.00000 1.12294 D51 -2.01439 -0.00000 0.00000 -0.00000 -0.00000 -2.01439 D52 -0.99303 0.00000 0.00000 -0.00000 -0.00000 -0.99303 D53 2.15283 0.00000 0.00000 -0.00000 -0.00000 2.15283 D54 1.12851 -0.00000 -0.00000 -0.00000 -0.00000 1.12851 D55 -0.97684 -0.00000 -0.00000 -0.00000 -0.00000 -0.97684 D56 -3.06307 -0.00000 -0.00000 -0.00000 -0.00000 -3.06307 D57 -1.08223 0.00000 -0.00000 0.00000 -0.00000 -1.08223 D58 3.09560 0.00000 -0.00000 0.00000 -0.00000 3.09560 D59 1.00937 0.00000 -0.00000 0.00000 -0.00000 1.00937 D60 -3.12120 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00298 D79 0.00184 -0.00000 -0.00000 -0.00000 -0.00000 0.00184 D80 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D81 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D82 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D83 3.13295 0.00000 -0.00000 0.00000 -0.00000 3.13295 D84 -0.00728 0.00000 -0.00000 0.00000 0.00000 -0.00728 D85 -0.00041 0.00000 -0.00000 0.00000 -0.00000 -0.00041 D86 -3.14063 -0.00000 -0.00001 0.00000 -0.00001 -3.14063 D87 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D88 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09575 -0.00000 -0.00004 0.00000 -0.00004 -3.09579 D90 0.04635 -0.00000 -0.00004 0.00000 -0.00004 0.04630 D91 0.04696 -0.00000 -0.00005 0.00000 -0.00005 0.04691 D92 -3.09413 -0.00000 -0.00005 0.00000 -0.00005 -3.09417 D93 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D94 0.00171 0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D96 -3.14003 0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 D98 -0.00206 -0.00000 -0.00000 0.00000 0.00000 -0.00206 D99 -0.00195 0.00000 0.00000 -0.00000 0.00000 -0.00195 D100 3.13818 -0.00000 -0.00000 0.00000 -0.00000 3.13818 D101 -3.13941 0.00000 -0.00000 0.00000 -0.00000 -3.13941 D102 0.00553 -0.00000 -0.00001 0.00000 -0.00001 0.00553 D103 0.00168 0.00000 -0.00000 0.00000 -0.00000 0.00168 D104 -3.13656 -0.00000 -0.00001 0.00000 -0.00001 -3.13656 D105 3.13987 0.00000 0.00000 -0.00000 0.00000 3.13987 D106 -0.00021 -0.00000 0.00000 -0.00000 0.00000 -0.00021 D107 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00123 D108 -3.14131 -0.00000 0.00000 -0.00000 0.00000 -3.14131 D109 -0.00101 -0.00000 0.00000 -0.00000 0.00000 -0.00101 D110 -3.14096 -0.00000 -0.00000 -0.00000 -0.00000 -3.14096 D111 3.13729 0.00000 0.00000 -0.00000 0.00000 3.13730 D112 -0.00267 0.00000 0.00000 -0.00000 0.00000 -0.00266 D113 0.00012 -0.00000 -0.00000 0.00000 -0.00000 0.00012 D114 -3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000187 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.077926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778951 2.571631 2 9 0 -3.577955 -1.141548 1.742129 3 9 0 -7.049219 -1.128229 -1.422045 4 8 0 -0.882561 0.275599 -1.278988 5 7 0 -2.123234 2.064600 0.713509 6 7 0 1.551770 -1.020307 0.239902 7 7 0 -1.800108 2.771375 -0.406055 8 7 0 -3.448412 3.818605 0.736244 9 7 0 8.669043 0.995208 -1.657416 10 6 0 -1.573943 -0.217072 -0.145675 11 6 0 -0.893067 -1.575049 0.259507 12 6 0 -1.444161 0.809580 1.015629 13 6 0 -3.058589 -0.466742 -0.481634 14 6 0 -0.817741 -2.545975 -0.933352 15 6 0 0.480081 -1.401022 0.869800 16 6 0 -3.987633 -0.912024 0.464211 17 6 0 -3.547641 -0.258099 -1.777351 18 6 0 2.666313 -0.991899 1.061874 19 6 0 -5.326999 -1.141937 0.182972 20 6 0 -4.884458 -0.474655 -2.111956 21 6 0 -3.106119 2.705546 1.374921 22 6 0 2.426610 -1.372692 2.361093 23 6 0 -5.751804 -0.913175 -1.120135 24 6 0 3.961481 -0.571614 0.496728 25 6 0 -2.626084 3.808185 -0.345781 26 6 0 5.140289 -0.573698 1.265536 27 6 0 4.034183 -0.154757 -0.844864 28 6 0 6.350452 -0.172412 0.718029 29 6 0 5.239588 0.248503 -1.403896 30 6 0 6.409271 0.242988 -0.624711 31 6 0 7.655329 0.657641 -1.194242 32 1 0 -1.532356 -2.017114 1.027977 33 1 0 -0.385857 1.023952 1.176989 34 1 0 -1.875810 0.421019 1.936872 35 1 0 -0.169071 -2.144302 -1.712801 36 1 0 -1.810874 -2.717454 -1.355363 37 1 0 -0.414372 -3.507612 -0.605157 38 1 0 -1.073542 1.232840 -1.346106 39 1 0 -2.850971 0.076249 -2.536221 40 1 0 -6.007231 -1.485324 0.952554 41 1 0 -5.250231 -0.309622 -3.118753 42 1 0 -3.528034 2.336141 2.298750 43 1 0 3.116161 -1.435524 3.189720 44 1 0 -2.627411 4.577378 -1.105606 45 1 0 5.118933 -0.893788 2.301332 46 1 0 3.130212 -0.150756 -1.441481 47 1 0 7.251153 -0.179555 1.321776 48 1 0 5.281588 0.568313 -2.439319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799382 4.697004 0.000000 4 O 4.664942 4.289592 6.326047 0.000000 5 N 5.154149 3.667922 6.246605 2.951244 0.000000 6 N 2.575284 5.346538 8.760750 3.148392 4.821474 7 N 6.012484 4.804831 6.617576 2.798715 1.362852 8 N 7.242306 5.062777 6.488081 4.816393 2.198443 9 N 9.384058 12.888428 15.862791 9.586145 11.101267 10 C 3.910516 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741709 2.981237 6.412023 2.421942 1.458592 13 C 5.065700 2.381224 4.152959 2.433504 2.951431 14 C 3.921368 4.092603 6.409380 2.843404 5.066939 15 C 1.766359 4.158839 7.875109 3.047153 4.337305 16 C 5.270367 1.361466 3.602502 3.753753 3.521139 17 C 6.310492 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282995 10.028959 4.436293 5.692391 19 C 6.574147 2.343101 2.354211 4.888738 4.563711 20 C 7.453144 4.123792 2.364176 4.155947 4.696320 21 C 6.043634 3.893277 6.169999 4.229904 1.346974 22 C 1.723820 6.040807 10.206040 5.188225 5.935537 23 C 7.539404 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662829 11.190488 5.228353 6.634785 25 C 7.157116 5.455757 6.714957 4.048446 2.101200 26 C 4.722808 8.749707 12.494587 6.593226 7.747523 27 C 5.000042 8.100057 11.141032 4.954598 6.728139 28 C 6.100674 10.028024 13.603114 7.516999 8.763995 29 C 6.319861 9.464606 12.365699 6.123483 7.873548 30 C 6.794617 10.356812 13.551640 7.321199 8.826820 31 C 8.221954 11.749299 14.814350 8.546854 10.061777 32 H 2.777720 2.336900 6.101517 3.316753 4.136231 33 H 3.335403 3.898495 7.469087 2.615066 2.077556 34 H 3.494954 2.318801 6.359769 3.368894 2.063781 35 H 4.400185 4.956061 6.960847 2.559918 5.236467 36 H 4.789080 3.898783 5.474518 3.134640 5.219755 37 H 3.803984 4.595243 7.095771 3.871167 5.975670 38 H 5.272421 4.631091 6.425662 0.978411 2.456765 39 H 6.527211 4.507307 4.507487 2.344144 3.878645 40 H 6.968911 2.577400 2.617629 5.860279 5.267308 41 H 8.409395 5.207377 2.604860 4.775327 5.486462 42 H 5.952765 3.522307 6.184248 4.903527 2.135459 43 H 2.455541 6.855154 11.166816 6.235951 6.770063 44 H 8.088939 6.459044 7.225404 4.645413 3.142838 45 H 4.451577 8.718369 12.727232 7.085485 7.982620 46 H 4.934782 7.491098 10.226273 4.038630 6.095120 47 H 6.796705 10.879876 14.592094 8.551517 9.658435 48 H 7.142982 9.944829 12.488471 6.279234 8.186000 6 7 8 9 10 6 N 0.000000 7 N 5.101883 0.000000 8 N 6.975905 2.262398 0.000000 9 N 7.636602 10.692231 12.670197 0.000000 10 C 3.250221 3.008283 4.536310 10.424670 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595253 2.448781 3.626198 10.462147 1.555470 13 C 4.699198 3.474894 4.472068 11.876746 1.542523 14 C 3.052666 5.432983 7.086316 10.152010 2.572171 15 C 1.300090 4.923004 6.534172 8.898755 2.579135 16 C 5.545000 4.371505 4.769026 12.974215 2.584728 17 C 5.536630 3.756599 4.790357 12.281390 2.561159 18 C 1.385154 6.022124 7.786967 6.883015 4.476416 19 C 6.880080 5.300936 5.333121 14.277380 3.879280 20 C 6.874155 4.791662 5.348510 13.640546 3.859031 21 C 6.071752 2.209496 1.328148 12.279037 3.633383 22 C 2.321416 6.534184 8.006597 7.792517 4.860429 23 C 7.429898 5.449928 5.580457 14.556491 4.346108 24 C 2.464547 6.722090 8.616142 5.408919 5.583842 25 C 6.411851 1.326968 1.359084 11.713801 4.165302 26 C 3.758836 7.883707 9.661173 4.843265 6.870197 27 C 2.843988 6.541693 8.618395 4.844026 5.651886 28 C 4.896415 8.738483 10.580468 3.518798 7.971450 29 C 4.232251 7.544395 9.633648 3.518949 6.944356 30 C 5.093013 8.592698 10.574079 2.595936 8.010795 31 C 6.490432 9.720823 11.705193 1.164516 9.329741 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968422 2.749476 4.169363 9.488197 2.168209 34 H 4.087228 3.319520 3.931689 11.155381 2.198928 35 H 2.835085 5.341512 7.232438 9.379330 2.853728 36 H 4.090545 5.570328 7.055241 11.122219 2.787722 37 H 3.281238 6.433163 8.042276 10.192697 3.519002 38 H 3.805832 1.943884 4.081957 9.750453 1.947738 39 H 5.319157 3.592440 5.007114 11.589975 2.726087 40 H 7.606748 6.137197 5.892878 15.111519 4.740107 41 H 7.619242 5.362333 5.928727 14.056467 4.728937 42 H 6.427209 3.239001 2.155334 12.892558 4.038885 43 H 3.364692 7.402520 8.758941 7.761293 5.882734 44 H 7.114073 2.106050 2.154574 11.863655 5.001802 45 H 4.121911 8.284715 9.902300 5.642984 7.158238 46 H 2.464680 5.824004 7.986026 5.660257 4.879814 47 H 5.861764 9.675677 11.437169 3.502294 8.946348 48 H 4.859370 7.690128 9.841824 3.502637 7.271584 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120453 1.398579 3.830300 4.512658 17 C 3.595819 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488147 5.952538 4.305196 2.232462 19 C 4.455692 4.424722 2.458307 4.852928 5.853292 20 C 4.771363 4.823556 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675931 6.176024 5.475388 22 C 3.934193 4.642785 6.244138 4.770302 2.452292 23 C 5.093998 5.107363 2.803640 5.200568 6.560048 24 C 4.962841 5.603385 7.088693 5.365090 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185607 26 C 6.198079 6.732822 8.383653 6.650045 4.749590 27 C 5.245442 5.865461 7.108915 5.409891 4.138223 28 C 7.392307 7.861862 9.489777 7.729415 5.999481 29 C 6.610727 7.130316 8.379850 6.687432 5.526620 30 C 7.577021 8.042894 9.495502 7.752630 6.331795 31 C 8.953959 9.365220 10.796300 9.062237 7.744840 32 H 1.093004 2.828096 2.648012 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169466 2.593205 34 H 2.786328 1.089031 2.834829 4.261543 3.163652 35 H 2.176745 4.218484 3.560800 1.090713 2.764722 36 H 2.180657 4.265683 2.717701 1.092617 3.454392 37 H 2.170620 4.724993 4.031628 1.093235 2.722731 38 H 3.239569 2.427819 2.752509 3.809888 3.776402 39 H 3.791605 3.890055 2.135245 3.685007 4.987907 40 H 5.161689 5.108049 3.433496 5.622494 6.488388 41 H 5.656750 5.729912 3.432546 5.424409 7.066553 42 H 5.137993 2.884323 3.975811 6.451918 5.663327 43 H 4.967850 5.528445 7.248788 5.805895 3.511715 44 H 6.536348 4.482859 5.100824 7.351649 7.021396 45 H 6.385712 6.901355 8.648649 6.959670 4.881139 46 H 4.594426 5.280580 6.270758 4.645600 3.732075 47 H 8.330915 8.756746 10.470222 8.705894 6.895193 48 H 7.071353 7.565090 8.629161 7.012028 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681211 6.871164 0.000000 19 C 1.387753 2.791084 8.042886 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349132 6.862220 4.599584 5.043261 22 C 6.704692 7.352600 1.374930 8.057041 8.617793 23 C 2.371172 2.391525 8.696670 1.389561 1.388631 24 C 7.956465 7.852174 1.474276 9.311260 9.223083 25 C 4.978983 4.408324 7.282292 5.663764 5.153867 26 C 9.169271 9.210803 2.517325 10.538451 10.578885 27 C 8.163127 7.639651 2.491490 9.469038 9.013879 28 C 10.367615 10.208159 3.789811 11.729839 11.589796 29 C 9.485686 8.809740 3.773640 10.775167 10.174508 30 C 10.517386 10.035924 4.287102 11.845269 11.413817 31 C 11.864774 11.255449 5.718507 13.178620 12.624205 32 H 2.750898 3.876258 4.322156 3.984882 4.845095 33 H 4.150764 4.513165 3.659597 5.485802 5.770649 34 H 2.899228 4.129367 4.836615 4.174889 5.123202 35 H 4.565009 3.869970 4.131132 5.585956 5.018159 36 H 3.362842 3.040208 5.372689 4.148718 3.879368 37 H 4.544097 4.663770 4.312589 5.509216 5.608113 38 H 4.045938 2.920623 4.973364 5.105834 4.245604 39 H 3.357272 1.083061 6.672905 3.874106 2.149085 40 H 2.155442 3.874022 8.688256 1.083000 3.416620 41 H 3.846384 2.168138 8.978575 3.405881 1.083820 42 H 3.758635 4.831673 7.139724 4.450823 5.403220 43 H 7.626686 8.394307 2.219661 8.967368 9.645774 44 H 5.869247 4.967887 7.983629 6.454361 5.624059 45 H 9.290042 9.599441 2.749768 10.661450 10.941691 46 H 7.407760 6.687156 2.681326 8.668662 8.049185 47 H 11.295230 11.234977 4.663497 12.666213 12.615493 48 H 9.825494 8.892493 4.640288 11.060898 10.224648 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130312 8.900369 0.000000 24 C 7.839768 2.544290 9.852858 0.000000 25 C 2.099300 7.726473 5.714979 7.955405 0.000000 26 C 8.875170 3.033593 11.155463 1.407359 9.061666 27 C 8.005790 3.787587 9.819191 1.406742 7.766154 28 C 9.906608 4.420053 12.263449 2.432184 9.876996 29 C 9.132891 4.971545 11.056252 2.432801 8.698261 30 C 10.030222 5.233262 12.225952 2.812984 9.717308 31 C 11.251812 6.640946 13.499044 4.244404 10.786717 32 H 4.990051 4.226806 4.861770 5.705606 6.084205 33 H 3.204178 3.880204 6.150010 4.680591 3.884507 34 H 2.654903 4.680618 5.113579 6.093710 4.152868 35 H 6.456106 4.891784 5.747507 4.941338 6.583142 36 H 6.208143 5.794542 4.340701 6.430782 6.653405 37 H 7.054752 4.629007 5.956886 5.383523 7.647210 38 H 3.701921 5.725661 5.151949 5.657167 3.169139 39 H 4.719676 7.344112 3.376254 7.485186 4.333122 40 H 5.114512 8.551395 2.165327 10.020871 6.413974 41 H 5.820787 9.491718 2.147166 9.899291 5.615323 42 H 1.080709 7.015492 5.214593 8.233782 3.158159 43 H 7.691470 1.079838 9.873627 2.951798 8.542227 44 H 3.144191 8.541925 6.317295 8.514287 1.081201 45 H 9.025791 2.735237 11.396479 2.167969 9.439335 46 H 7.415012 4.055583 8.920468 2.150531 7.071684 47 H 10.751730 5.077398 13.250586 3.414141 10.781588 48 H 9.458848 5.912898 11.210298 3.415039 8.798349 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753140 5.001399 6.857098 6.237621 7.073174 34 H 7.117991 6.557254 8.337213 7.862530 8.673867 35 H 6.287017 4.730639 7.231975 5.922375 7.082208 36 H 7.731977 6.402556 8.796786 7.649070 8.767489 37 H 6.554510 5.575727 7.657495 6.834738 7.786494 38 H 6.978248 5.316532 7.832692 6.389668 7.582394 39 H 8.873332 7.093617 9.763103 8.171229 9.456942 40 H 11.189112 10.287425 12.429444 11.621099 12.635045 41 H 11.280719 9.560067 12.219475 10.643708 11.936063 42 H 9.201876 8.560024 10.313875 9.743666 10.567779 43 H 2.922725 4.331397 4.262082 5.333497 5.311484 44 H 9.617331 8.175446 10.319311 8.984309 10.033933 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391519 3.253420 0.000000 34 H 10.035062 2.624603 1.777895 0.000000 35 H 8.327125 3.063754 4.293683 4.776394 0.000000 36 H 10.051181 2.499672 4.737257 4.548960 1.775327 37 H 9.100353 2.477620 4.869489 4.902229 1.773601 38 H 8.749120 4.050800 2.623462 3.475720 3.515341 39 H 10.607604 4.338712 4.556628 4.591118 3.577913 40 H 13.995234 4.506994 6.160088 4.655283 6.451549 41 H 13.084067 5.825246 6.625250 6.122082 5.582198 42 H 11.835792 4.954637 3.585173 2.555092 6.888363 43 H 6.648647 5.159466 4.729085 5.471394 5.943890 44 H 11.004860 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864615 5.936715 7.126568 6.755740 46 H 4.603403 5.596522 4.538620 6.066338 3.864337 47 H 2.682276 8.978473 7.732614 9.167360 8.254005 48 H 2.681948 8.070713 6.738340 8.390535 6.131540 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018529 4.843077 0.000000 39 H 3.206401 4.744479 2.431735 0.000000 40 H 4.945103 6.147860 6.083876 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468386 7.230285 4.530650 5.379821 4.749974 43 H 6.824721 5.582052 6.726626 8.407053 9.393811 44 H 7.344637 8.397324 3.695712 4.728298 7.239859 45 H 8.044837 6.774749 7.494871 9.373487 11.223219 46 H 5.568635 4.952978 4.426622 6.084779 9.539672 47 H 9.784087 8.576089 8.855111 10.816769 13.327645 48 H 7.891403 7.240254 6.482621 8.148008 11.964935 41 42 43 44 45 41 H 0.000000 42 H 6.270196 0.000000 43 H 10.538548 7.691854 0.000000 44 H 5.900399 4.174195 9.359137 0.000000 45 H 11.714867 9.230520 2.256946 10.077040 0.000000 46 H 8.548116 8.031577 4.806127 7.457767 4.302994 47 H 13.267246 11.111890 4.707954 11.229721 2.452758 48 H 10.590165 10.157951 6.355354 8.966808 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690229 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1363664723 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3.66D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1642 997. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3062 1946. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000707 -0.000003381 -0.000002444 2 9 0.000000471 -0.000002913 -0.000000826 3 9 -0.000000076 0.000000853 -0.000000221 4 8 -0.000000263 0.000001607 0.000000650 5 7 -0.000000153 -0.000001317 0.000003246 6 7 0.000000218 -0.000000109 -0.000001543 7 7 -0.000000512 0.000000173 0.000004252 8 7 -0.000000465 -0.000001460 0.000005830 9 7 -0.000000450 0.000003533 0.000000029 10 6 -0.000000022 -0.000000045 0.000000106 11 6 0.000000289 -0.000000500 -0.000001868 12 6 0.000000000 -0.000001552 0.000001450 13 6 -0.000000018 0.000000178 0.000000018 14 6 0.000000206 0.000001119 -0.000003184 15 6 0.000000268 -0.000001162 -0.000001811 16 6 0.000000209 -0.000001248 -0.000000448 17 6 -0.000000282 0.000001855 0.000000367 18 6 0.000000390 -0.000001045 -0.000001596 19 6 0.000000186 -0.000001064 -0.000000542 20 6 -0.000000297 0.000002114 0.000000311 21 6 -0.000000127 -0.000002399 0.000004290 22 6 0.000000592 -0.000002865 -0.000002186 23 6 -0.000000059 0.000000651 -0.000000151 24 6 0.000000175 -0.000000097 -0.000001303 25 6 -0.000000683 0.000000074 0.000005792 26 6 0.000000221 -0.000000971 -0.000001558 27 6 -0.000000161 0.000001706 -0.000000676 28 6 0.000000110 -0.000000092 -0.000001046 29 6 -0.000000395 0.000002683 -0.000000492 30 6 -0.000000171 0.000001774 -0.000000579 31 6 -0.000000175 0.000002795 -0.000000325 32 1 0.000000456 -0.000001641 -0.000002358 33 1 0.000000020 -0.000001681 0.000001577 34 1 0.000000249 -0.000002931 0.000001019 35 1 0.000000024 0.000002282 -0.000002758 36 1 0.000000166 0.000001548 -0.000003261 37 1 0.000000413 0.000000736 -0.000004566 38 1 -0.000000415 0.000001646 0.000001973 39 1 -0.000000454 0.000002988 0.000000708 40 1 0.000000371 -0.000002210 -0.000000879 41 1 -0.000000485 0.000003427 0.000000588 42 1 0.000000008 -0.000003672 0.000003919 43 1 0.000000720 -0.000003885 -0.000002361 44 1 -0.000000882 0.000001080 0.000006784 45 1 0.000000526 -0.000002380 -0.000001966 46 1 -0.000000218 0.000002424 -0.000000613 47 1 0.000000257 -0.000000731 -0.000001346 48 1 -0.000000490 0.000004105 -0.000000004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000026 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -2.36D-11 DEPred=-2.08D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 9.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-1.02066202D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.65202 0.34798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 0.00000 -0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 -0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 -0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 -0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 0.00000 -0.00000 2.78598 R34 2.62589 -0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 0.00000 0.00000 2.62209 R44 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 -0.00000 -0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 -0.00000 0.00000 0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 0.00000 0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 -0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 -0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 -0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 -0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 0.00000 0.00000 1.94566 A16 1.97983 0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 -0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 -0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 0.00000 -0.00000 0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 -0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 0.00000 -0.00000 0.00000 0.00000 2.11001 A29 2.02766 0.00000 0.00000 0.00000 0.00000 2.02766 A30 1.92887 -0.00000 -0.00000 -0.00000 -0.00000 1.92887 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 0.00000 -0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 -0.00000 0.00000 0.00000 0.00000 1.89901 A34 1.89551 -0.00000 0.00000 0.00000 0.00000 1.89551 A35 1.88943 -0.00000 0.00000 0.00000 0.00000 1.88943 A36 1.97868 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0.00000 -0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-4.753266D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778959 2.571630 2 9 0 -3.577952 -1.141540 1.742133 3 9 0 -7.049222 -1.128227 -1.422035 4 8 0 -0.882562 0.275592 -1.278994 5 7 0 -2.123229 2.064600 0.713501 6 7 0 1.551769 -1.020309 0.239903 7 7 0 -1.800105 2.771371 -0.406067 8 7 0 -3.448403 3.818609 0.736234 9 7 0 8.669038 0.995226 -1.657408 10 6 0 -1.573942 -0.217075 -0.145678 11 6 0 -0.893068 -1.575052 0.259507 12 6 0 -1.444157 0.809580 1.015623 13 6 0 -3.058589 -0.466743 -0.481634 14 6 0 -0.817743 -2.545981 -0.933351 15 6 0 0.480080 -1.401026 0.869800 16 6 0 -3.987632 -0.912020 0.464215 17 6 0 -3.547643 -0.258104 -1.777351 18 6 0 2.666312 -0.991903 1.061875 19 6 0 -5.326999 -1.141932 0.182979 20 6 0 -4.884461 -0.474660 -2.111952 21 6 0 -3.106110 2.705550 1.374914 22 6 0 2.426610 -1.372700 2.361093 23 6 0 -5.751806 -0.913174 -1.120128 24 6 0 3.961479 -0.571614 0.496730 25 6 0 -2.626078 3.808183 -0.345793 26 6 0 5.140290 -0.573716 1.265533 27 6 0 4.034177 -0.154736 -0.844855 28 6 0 6.350453 -0.172425 0.718028 29 6 0 5.239581 0.248529 -1.403886 30 6 0 6.409267 0.242997 -0.624706 31 6 0 7.655325 0.657655 -1.194236 32 1 0 -1.532358 -2.017114 1.027977 33 1 0 -0.385852 1.023951 1.176980 34 1 0 -1.875804 0.421022 1.936867 35 1 0 -0.169071 -2.144310 -1.712799 36 1 0 -1.810877 -2.717459 -1.355362 37 1 0 -0.414376 -3.507617 -0.605153 38 1 0 -1.073540 1.232833 -1.346114 39 1 0 -2.850974 0.076239 -2.536223 40 1 0 -6.007231 -1.485314 0.952564 41 1 0 -5.250235 -0.309630 -3.118749 42 1 0 -3.528023 2.336150 2.298745 43 1 0 3.116161 -1.435533 3.189720 44 1 0 -2.627406 4.577374 -1.105621 45 1 0 5.118938 -0.893824 2.301324 46 1 0 3.130203 -0.150722 -1.441469 47 1 0 7.251157 -0.179582 1.321770 48 1 0 5.281578 0.568356 -2.439304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664946 4.289592 6.326047 0.000000 5 N 5.154155 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346535 8.760750 3.148392 4.821470 7 N 6.012491 4.804829 6.617574 2.798714 1.362852 8 N 7.242312 5.062775 6.488082 4.816394 2.198443 9 N 9.384058 12.888421 15.862791 9.586142 11.101252 10 C 3.910519 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868652 12 C 3.741714 2.981236 6.412022 2.421942 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921366 4.092605 6.409382 2.843403 5.066939 15 C 1.766359 4.158836 7.875108 3.047155 4.337304 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763305 3.691646 18 C 2.552493 6.282991 10.028958 4.436295 5.692388 19 C 6.574145 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043639 3.893275 6.170001 4.229904 1.346974 22 C 1.723820 6.040804 10.206038 5.188229 5.935539 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662824 11.190488 5.228354 6.634779 25 C 7.157123 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749704 12.494588 6.593230 7.747526 27 C 5.000042 8.100049 11.141030 4.954591 6.728118 28 C 6.100674 10.028021 13.603115 7.517002 8.763994 29 C 6.319860 9.464598 12.365698 6.123476 7.873526 30 C 6.794617 10.356806 13.551640 7.321197 8.826807 31 C 8.221954 11.749292 14.814350 8.546851 10.061763 32 H 2.777720 2.336900 6.101514 3.316753 4.136231 33 H 3.335411 3.898494 7.469086 2.615066 2.077556 34 H 3.494957 2.318799 6.359768 3.368894 2.063781 35 H 4.400183 4.956064 6.960851 2.559918 5.236467 36 H 4.789078 3.898788 5.474520 3.134638 5.219755 37 H 3.803979 4.595245 7.095772 3.871167 5.975670 38 H 5.272426 4.631090 6.425663 0.978411 2.456765 39 H 6.527213 4.507307 4.507487 2.344145 3.878647 40 H 6.968908 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952768 3.522306 6.184250 4.903528 2.135459 43 H 2.455541 6.855150 11.166814 6.235955 6.770066 44 H 8.088946 6.459041 7.225403 4.645413 3.142838 45 H 4.451578 8.718369 12.727234 7.085493 7.982633 46 H 4.934781 7.491087 10.226270 4.038617 6.095088 47 H 6.796706 10.879874 14.592095 8.551522 9.658439 48 H 7.142981 9.944819 12.488469 6.279223 8.185969 6 7 8 9 10 6 N 0.000000 7 N 5.101880 0.000000 8 N 6.975901 2.262398 0.000000 9 N 7.636601 10.692216 12.670177 0.000000 10 C 3.250220 3.008282 4.536311 10.424664 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595248 2.448781 3.626198 10.462135 1.555470 13 C 4.699197 3.474893 4.472069 11.876743 1.542523 14 C 3.052669 5.432982 7.086316 10.152015 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544998 4.371502 4.769026 12.974211 2.584728 17 C 5.536631 3.756599 4.790360 12.281389 2.561159 18 C 1.385153 6.022123 7.786964 6.883015 4.476416 19 C 6.880079 5.300934 5.333121 14.277377 3.879280 20 C 6.874156 4.791661 5.348512 13.640546 3.859031 21 C 6.071747 2.209496 1.328148 12.279018 3.633384 22 C 2.321416 6.534188 8.006599 7.792518 4.860430 23 C 7.429898 5.449927 5.580458 14.556490 4.346108 24 C 2.464546 6.722086 8.616134 5.408919 5.583840 25 C 6.411847 1.326968 1.359084 11.713783 4.165302 26 C 3.758836 7.883714 9.661176 4.843266 6.870198 27 C 2.843988 6.541672 8.618370 4.844026 5.651878 28 C 4.896415 8.738485 10.580466 3.518798 7.971450 29 C 4.232251 7.544372 9.633621 3.518949 6.944348 30 C 5.093013 8.592687 10.574064 2.595936 8.010790 31 C 6.490432 9.720810 11.705174 1.164516 9.329737 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968416 2.749477 4.169362 9.488183 2.168208 34 H 4.087222 3.319520 3.931690 11.155367 2.198928 35 H 2.835087 5.341511 7.232439 9.379335 2.853728 36 H 4.090547 5.570326 7.055242 11.122224 2.787722 37 H 3.281242 6.433162 8.042277 10.192705 3.519002 38 H 3.805831 1.943884 4.081958 9.750446 1.947738 39 H 5.319158 3.592441 5.007118 11.589975 2.726087 40 H 7.606747 6.137195 5.892877 15.111515 4.740107 41 H 7.619244 5.362333 5.928731 14.056469 4.728937 42 H 6.427203 3.239001 2.155334 12.892538 4.038886 43 H 3.364692 7.402526 8.758943 7.761294 5.882736 44 H 7.114070 2.106050 2.154574 11.863637 5.001801 45 H 4.121910 8.284731 9.902316 5.642984 7.158243 46 H 2.464680 5.823970 7.985990 5.660257 4.879801 47 H 5.861764 9.675685 11.437174 3.502294 8.946350 48 H 4.859370 7.690095 9.841786 3.502637 7.271573 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830302 4.512657 17 C 3.595818 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488144 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852930 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642787 6.244138 4.770301 2.452292 23 C 5.093997 5.107363 2.803640 5.200570 6.560047 24 C 4.962841 5.603378 7.088692 5.365092 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198079 6.732823 8.383654 6.650043 4.749590 27 C 5.245442 5.865443 7.108910 5.409899 4.138223 28 C 7.392307 7.861860 9.489778 7.729414 5.999481 29 C 6.610727 7.130298 8.379844 6.687440 5.526620 30 C 7.577021 8.042883 9.495499 7.752634 6.331795 31 C 8.953958 9.365208 10.796297 9.062241 7.744840 32 H 1.093004 2.828096 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163650 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265683 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752509 3.809887 3.776404 39 H 3.791604 3.890056 2.135245 3.685006 4.987908 40 H 5.161689 5.108048 3.433496 5.622497 6.488386 41 H 5.656749 5.729912 3.432546 5.424409 7.066554 42 H 5.137994 2.884323 3.975813 6.451919 5.663326 43 H 4.967850 5.528447 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385711 6.901364 8.648653 6.959664 4.881139 46 H 4.594426 5.280554 6.270750 4.645614 3.732074 47 H 8.330915 8.756749 10.470224 8.705892 6.895193 48 H 7.071353 7.565066 8.629153 7.012039 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349135 6.862216 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057039 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852175 1.474276 9.311258 9.223084 25 C 4.978981 4.408325 7.282290 5.663763 5.153868 26 C 9.169271 9.210806 2.517325 10.538450 10.578887 27 C 8.163122 7.639648 2.491490 9.469034 9.013877 28 C 10.367614 10.208162 3.789811 11.729838 11.589798 29 C 9.485680 8.809737 3.773640 10.775163 10.174507 30 C 10.517382 10.035924 4.287102 11.845266 11.413818 31 C 11.864770 11.255449 5.718507 13.178617 12.624206 32 H 2.750896 3.876256 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659594 5.485801 5.770649 34 H 2.899227 4.129367 4.836610 4.174888 5.123202 35 H 4.565012 3.869973 4.131133 5.585960 5.018162 36 H 3.362846 3.040207 5.372690 4.148722 3.879368 37 H 4.544098 4.663769 4.312591 5.509217 5.608113 38 H 4.045938 2.920624 4.973365 5.105834 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831676 7.139718 4.450824 5.403224 43 H 7.626684 8.394308 2.219661 8.967365 9.645774 44 H 5.869245 4.967887 7.983629 6.454359 5.624059 45 H 9.290044 9.599446 2.749768 10.661451 10.941695 46 H 7.407752 6.687151 2.681326 8.668656 8.049182 47 H 11.295231 11.234981 4.663498 12.666213 12.615496 48 H 9.825486 8.892489 4.640288 11.060892 10.224646 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130313 8.900368 0.000000 24 C 7.839759 2.544290 9.852858 0.000000 25 C 2.099300 7.726476 5.714978 7.955400 0.000000 26 C 8.875171 3.033594 11.155464 1.407359 9.061672 27 C 8.005767 3.787587 9.819189 1.406742 7.766131 28 C 9.906605 4.420053 12.263450 2.432184 9.876997 29 C 9.132866 4.971545 11.056250 2.432801 8.698235 30 C 10.030207 5.233262 12.225951 2.812984 9.717295 31 C 11.251794 6.640946 13.499043 4.244404 10.786702 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880207 6.150010 4.680583 3.884507 34 H 2.654903 4.680617 5.113579 6.093702 4.152868 35 H 6.456106 4.891783 5.747511 4.941340 6.583142 36 H 6.208145 5.794541 4.340703 6.430784 6.653404 37 H 7.054753 4.629005 5.956886 5.383528 7.647210 38 H 3.701922 5.725665 5.151950 5.657166 3.169139 39 H 4.719679 7.344115 3.376254 7.485188 4.333125 40 H 5.114512 8.551392 2.165327 10.020869 6.413972 41 H 5.820790 9.491719 2.147166 9.899293 5.615324 42 H 1.080709 7.015491 5.214596 8.233772 3.158159 43 H 7.691471 1.079838 9.873626 2.951798 8.542231 44 H 3.144191 8.541929 6.317294 8.514283 1.081201 45 H 9.025804 2.735238 11.396481 2.167969 9.439353 46 H 7.414978 4.055583 8.920465 2.150531 7.071649 47 H 10.751734 5.077399 13.250588 3.414141 10.781596 48 H 9.458814 5.912897 11.210295 3.415039 8.798312 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727216 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753141 5.001378 6.857096 6.237600 7.073162 34 H 7.117990 6.557237 8.337209 7.862512 8.673855 35 H 6.287014 4.730648 7.231974 5.922384 7.082212 36 H 7.731975 6.402563 8.796786 7.649078 8.767492 37 H 6.554507 5.575742 7.657495 6.834752 7.786501 38 H 6.978253 5.316520 7.832695 6.389655 7.582389 39 H 8.873336 7.093615 9.763106 8.171227 9.456943 40 H 11.189110 10.287420 12.429442 11.621095 12.635041 41 H 11.280722 9.560067 12.219478 10.643709 11.936065 42 H 9.201876 8.560000 10.313870 9.743640 10.567763 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617339 8.175423 10.319314 8.984283 10.033921 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391506 3.253422 0.000000 34 H 10.035050 2.624603 1.777895 0.000000 35 H 8.327130 3.063753 4.293681 4.776393 0.000000 36 H 10.051185 2.499672 4.737256 4.548961 1.775327 37 H 9.100362 2.477619 4.869489 4.902228 1.773601 38 H 8.749113 4.050800 2.623461 3.475720 3.515341 39 H 10.607605 4.338710 4.556628 4.591119 3.577914 40 H 13.995231 4.506993 6.160087 4.655282 6.451553 41 H 13.084069 5.825243 6.625251 6.122082 5.582201 42 H 11.835774 4.954638 3.585172 2.555093 6.888365 43 H 6.648648 5.159466 4.729089 5.471394 5.943888 44 H 11.004844 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864614 5.936727 7.126575 6.755734 46 H 4.603403 5.596522 4.538588 6.066314 3.864354 47 H 2.682276 8.978472 7.732617 9.167360 8.254002 48 H 2.681948 8.070713 6.738311 8.390513 6.131553 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744477 2.431736 0.000000 40 H 4.945107 6.147862 6.083876 4.957019 0.000000 41 H 4.553720 6.319084 4.792307 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379825 4.749975 43 H 6.824720 5.582050 6.726631 8.407055 9.393807 44 H 7.344635 8.397323 3.695712 4.728300 7.239857 45 H 8.044832 6.774739 7.494882 9.373494 11.223219 46 H 5.568647 4.953000 4.426599 6.084775 9.539666 47 H 9.784084 8.576086 8.855118 10.816774 13.327644 48 H 7.891414 7.240273 6.482601 8.148004 11.964929 41 42 43 44 45 41 H 0.000000 42 H 6.270200 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900400 4.174195 9.359143 0.000000 45 H 11.714872 9.230530 2.256948 10.077059 0.000000 46 H 8.548115 8.031545 4.806126 7.457731 4.302994 47 H 13.267250 11.111891 4.707955 11.229731 2.452758 48 H 10.590164 10.157917 6.355353 8.966769 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365705301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3140 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3191 623. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.17D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000687 -0.000003393 -0.000002427 2 9 0.000000437 -0.000002928 -0.000000804 3 9 -0.000000090 0.000000859 -0.000000227 4 8 -0.000000262 0.000001564 0.000000689 5 7 -0.000000213 -0.000001243 0.000003293 6 7 0.000000119 -0.000000097 -0.000001512 7 7 -0.000000537 0.000000297 0.000004237 8 7 -0.000000494 -0.000001549 0.000005959 9 7 -0.000000457 0.000003520 0.000000036 10 6 -0.000000051 -0.000000057 0.000000073 11 6 0.000000293 -0.000000543 -0.000001868 12 6 0.000000055 -0.000001638 0.000001482 13 6 -0.000000009 0.000000166 -0.000000003 14 6 0.000000208 0.000001159 -0.000003169 15 6 0.000000341 -0.000001125 -0.000001881 16 6 0.000000227 -0.000001228 -0.000000495 17 6 -0.000000239 0.000001862 0.000000409 18 6 0.000000305 -0.000001081 -0.000001678 19 6 0.000000174 -0.000001069 -0.000000532 20 6 -0.000000281 0.000002124 0.000000287 21 6 -0.000000190 -0.000002392 0.000004331 22 6 0.000000588 -0.000002858 -0.000002107 23 6 -0.000000075 0.000000621 -0.000000115 24 6 0.000000154 -0.000000101 -0.000001326 25 6 -0.000000553 0.000000022 0.000005628 26 6 0.000000329 -0.000000959 -0.000001497 27 6 -0.000000095 0.000001749 -0.000000795 28 6 0.000000158 0.000000001 -0.000001286 29 6 -0.000000202 0.000002674 -0.000000369 30 6 -0.000000173 0.000001779 -0.000000611 31 6 -0.000000366 0.000002739 -0.000000240 32 1 0.000000474 -0.000001641 -0.000002352 33 1 0.000000036 -0.000001678 0.000001578 34 1 0.000000257 -0.000002914 0.000001007 35 1 0.000000021 0.000002275 -0.000002760 36 1 0.000000171 0.000001550 -0.000003263 37 1 0.000000416 0.000000735 -0.000004571 38 1 -0.000000440 0.000001645 0.000001972 39 1 -0.000000453 0.000003003 0.000000704 40 1 0.000000371 -0.000002212 -0.000000881 41 1 -0.000000488 0.000003429 0.000000584 42 1 0.000000035 -0.000003661 0.000003879 43 1 0.000000752 -0.000003882 -0.000002333 44 1 -0.000000894 0.000001113 0.000006778 45 1 0.000000490 -0.000002386 -0.000001920 46 1 -0.000000246 0.000002401 -0.000000607 47 1 0.000000222 -0.000000728 -0.000001329 48 1 -0.000000511 0.000004073 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000091 RMS 0.000000018 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 DE= 3.77D-11 DEPred=-4.75D-12 R=-7.94D+00 Trust test=-7.94D+00 RLast= 3.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.90985043D-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: 0.76856 0.23144 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 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-3.14075 -0.00000 -0.00000 0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 -0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 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=-4.843193D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778958 2.571630 2 9 0 -3.577954 -1.141542 1.742132 3 9 0 -7.049222 -1.128227 -1.422038 4 8 0 -0.882561 0.275593 -1.278992 5 7 0 -2.123230 2.064600 0.713503 6 7 0 1.551769 -1.020309 0.239903 7 7 0 -1.800105 2.771372 -0.406064 8 7 0 -3.448404 3.818608 0.736236 9 7 0 8.669039 0.995222 -1.657410 10 6 0 -1.573942 -0.217075 -0.145677 11 6 0 -0.893068 -1.575052 0.259507 12 6 0 -1.444158 0.809580 1.015625 13 6 0 -3.058589 -0.466743 -0.481634 14 6 0 -0.817743 -2.545980 -0.933351 15 6 0 0.480080 -1.401025 0.869800 16 6 0 -3.987632 -0.912021 0.464214 17 6 0 -3.547643 -0.258103 -1.777351 18 6 0 2.666312 -0.991902 1.061875 19 6 0 -5.326999 -1.141933 0.182977 20 6 0 -4.884460 -0.474659 -2.111953 21 6 0 -3.106111 2.705549 1.374916 22 6 0 2.426610 -1.372698 2.361093 23 6 0 -5.751806 -0.913174 -1.120130 24 6 0 3.961479 -0.571614 0.496729 25 6 0 -2.626080 3.808183 -0.345790 26 6 0 5.140290 -0.573712 1.265533 27 6 0 4.034178 -0.154741 -0.844858 28 6 0 6.350453 -0.172422 0.718028 29 6 0 5.239583 0.248523 -1.403888 30 6 0 6.409268 0.242995 -0.624708 31 6 0 7.655325 0.657652 -1.194237 32 1 0 -1.532357 -2.017114 1.027978 33 1 0 -0.385853 1.023951 1.176982 34 1 0 -1.875806 0.421021 1.936869 35 1 0 -0.169072 -2.144308 -1.712799 36 1 0 -1.810876 -2.717458 -1.355362 37 1 0 -0.414375 -3.507616 -0.605154 38 1 0 -1.073541 1.232834 -1.346112 39 1 0 -2.850973 0.076241 -2.536223 40 1 0 -6.007231 -1.485316 0.952561 41 1 0 -5.250233 -0.309628 -3.118750 42 1 0 -3.528025 2.336148 2.298747 43 1 0 3.116161 -1.435530 3.189720 44 1 0 -2.627407 4.577374 -1.105618 45 1 0 5.118937 -0.893816 2.301325 46 1 0 3.130205 -0.150730 -1.441472 47 1 0 7.251156 -0.179576 1.321771 48 1 0 5.281580 0.568346 -2.439308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664945 4.289592 6.326047 0.000000 5 N 5.154153 3.667921 6.246605 2.951244 0.000000 6 N 2.575284 5.346536 8.760750 3.148392 4.821470 7 N 6.012489 4.804829 6.617575 2.798714 1.362852 8 N 7.242310 5.062776 6.488082 4.816394 2.198443 9 N 9.384058 12.888424 15.862791 9.586143 11.101255 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741713 2.981237 6.412023 2.421942 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921366 4.092605 6.409381 2.843403 5.066939 15 C 1.766359 4.158838 7.875108 3.047155 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521138 17 C 6.310493 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282993 10.028959 4.436294 5.692388 19 C 6.574146 2.343101 2.354211 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043637 3.893276 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188227 5.935538 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662826 11.190488 5.228353 6.634780 25 C 7.157121 5.455755 6.714956 4.048446 2.101200 26 C 4.722808 8.749706 12.494588 6.593229 7.747525 27 C 5.000042 8.100052 11.141031 4.954592 6.728122 28 C 6.100674 10.028022 13.603114 7.517001 8.763993 29 C 6.319860 9.464601 12.365698 6.123478 7.873531 30 C 6.794617 10.356808 13.551639 7.321197 8.826810 31 C 8.221954 11.749295 14.814350 8.546851 10.061765 32 H 2.777720 2.336901 6.101516 3.316753 4.136232 33 H 3.335409 3.898495 7.469087 2.615066 2.077556 34 H 3.494957 2.318800 6.359769 3.368894 2.063781 35 H 4.400183 4.956063 6.960850 2.559918 5.236467 36 H 4.789079 3.898787 5.474520 3.134638 5.219755 37 H 3.803980 4.595245 7.095772 3.871166 5.975670 38 H 5.272425 4.631090 6.425662 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344144 3.878646 40 H 6.968909 2.577400 2.617629 5.860279 5.267307 41 H 8.409395 5.207377 2.604860 4.775327 5.486463 42 H 5.952767 3.522307 6.184251 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235953 6.770065 44 H 8.088944 6.459042 7.225403 4.645413 3.142838 45 H 4.451577 8.718370 12.727233 7.085490 7.982630 46 H 4.934781 7.491090 10.226271 4.038620 6.095095 47 H 6.796705 10.879876 14.592095 8.551521 9.658438 48 H 7.142981 9.944822 12.488469 6.279226 8.185976 6 7 8 9 10 6 N 0.000000 7 N 5.101880 0.000000 8 N 6.975901 2.262398 0.000000 9 N 7.636602 10.692219 12.670181 0.000000 10 C 3.250220 3.008283 4.536311 10.424666 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595249 2.448781 3.626198 10.462137 1.555470 13 C 4.699197 3.474893 4.472069 11.876744 1.542523 14 C 3.052668 5.432982 7.086316 10.152014 2.572171 15 C 1.300090 4.923004 6.534172 8.898755 2.579136 16 C 5.544999 4.371503 4.769026 12.974212 2.584728 17 C 5.536630 3.756598 4.790359 12.281389 2.561159 18 C 1.385154 6.022123 7.786964 6.883015 4.476416 19 C 6.880079 5.300934 5.333121 14.277378 3.879280 20 C 6.874155 4.791661 5.348512 13.640546 3.859031 21 C 6.071748 2.209496 1.328148 12.279022 3.633384 22 C 2.321416 6.534187 8.006598 7.792517 4.860430 23 C 7.429898 5.449927 5.580458 14.556490 4.346108 24 C 2.464546 6.722087 8.616136 5.408919 5.583841 25 C 6.411848 1.326968 1.359084 11.713786 4.165302 26 C 3.758836 7.883712 9.661175 4.843265 6.870198 27 C 2.843988 6.541677 8.618376 4.844026 5.651880 28 C 4.896415 8.738484 10.580466 3.518798 7.971450 29 C 4.232251 7.544377 9.633627 3.518949 6.944350 30 C 5.093013 8.592689 10.574067 2.595936 8.010791 31 C 6.490432 9.720813 11.705178 1.164516 9.329738 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968417 2.749477 4.169362 9.488186 2.168208 34 H 4.087223 3.319520 3.931689 11.155370 2.198928 35 H 2.835086 5.341511 7.232439 9.379334 2.853728 36 H 4.090546 5.570326 7.055242 11.122223 2.787721 37 H 3.281241 6.433162 8.042277 10.192704 3.519002 38 H 3.805831 1.943884 4.081958 9.750447 1.947738 39 H 5.319157 3.592440 5.007117 11.589974 2.726087 40 H 7.606747 6.137195 5.892877 15.111516 4.740107 41 H 7.619243 5.362333 5.928730 14.056468 4.728937 42 H 6.427204 3.239001 2.155334 12.892541 4.038886 43 H 3.364692 7.402524 8.758942 7.761294 5.882735 44 H 7.114070 2.106050 2.154574 11.863640 5.001801 45 H 4.121910 8.284727 9.902312 5.642984 7.158242 46 H 2.464680 5.823977 7.985998 5.660257 4.879804 47 H 5.861764 9.675683 11.437172 3.502294 8.946349 48 H 4.859371 7.690102 9.841794 3.502637 7.271575 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499323 0.000000 16 C 3.171410 3.120453 1.398578 3.830301 4.512658 17 C 3.595818 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488145 5.952538 4.305197 2.232462 19 C 4.455692 4.424722 2.458307 4.852930 5.853292 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642786 6.244138 4.770301 2.452292 23 C 5.093998 5.107363 2.803640 5.200569 6.560048 24 C 4.962841 5.603380 7.088692 5.365092 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198079 6.732823 8.383654 6.650044 4.749590 27 C 5.245442 5.865447 7.108911 5.409897 4.138223 28 C 7.392307 7.861860 9.489778 7.729415 5.999481 29 C 6.610727 7.130303 8.379845 6.687439 5.526620 30 C 7.577021 8.042885 9.495500 7.752633 6.331795 31 C 8.953959 9.365211 10.796297 9.062240 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163651 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776403 39 H 3.791605 3.890056 2.135245 3.685006 4.987908 40 H 5.161690 5.108049 3.433496 5.622496 6.488387 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663326 43 H 4.967850 5.528446 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385711 6.901362 8.648652 6.959665 4.881139 46 H 4.594426 5.280560 6.270752 4.645611 3.732075 47 H 8.330915 8.756748 10.470223 8.705892 6.895193 48 H 7.071353 7.565071 8.629155 7.012037 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349135 6.862217 4.599585 5.043263 22 C 6.704691 7.352600 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852174 1.474276 9.311259 9.223083 25 C 4.978982 4.408325 7.282290 5.663763 5.153868 26 C 9.169271 9.210805 2.517325 10.538451 10.578886 27 C 8.163123 7.639649 2.491490 9.469035 9.013877 28 C 10.367614 10.208161 3.789811 11.729838 11.589797 29 C 9.485682 8.809737 3.773640 10.775164 10.174507 30 C 10.517383 10.035923 4.287102 11.845267 11.413817 31 C 11.864771 11.255448 5.718507 13.178618 12.624205 32 H 2.750897 3.876256 4.322156 3.984881 4.845093 33 H 4.150764 4.513165 3.659594 5.485802 5.770649 34 H 2.899228 4.129367 4.836611 4.174889 5.123203 35 H 4.565011 3.869972 4.131133 5.585959 5.018161 36 H 3.362845 3.040207 5.372689 4.148721 3.879368 37 H 4.544098 4.663769 4.312590 5.509217 5.608113 38 H 4.045938 2.920623 4.973365 5.105834 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831676 7.139719 4.450825 5.403224 43 H 7.626685 8.394308 2.219661 8.967366 9.645774 44 H 5.869246 4.967887 7.983629 6.454359 5.624059 45 H 9.290044 9.599444 2.749768 10.661451 10.941694 46 H 7.407754 6.687152 2.681326 8.668657 8.049182 47 H 11.295231 11.234980 4.663498 12.666213 12.615495 48 H 9.825488 8.892490 4.640289 11.060894 10.224646 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839761 2.544290 9.852858 0.000000 25 C 2.099300 7.726475 5.714979 7.955400 0.000000 26 C 8.875170 3.033593 11.155464 1.407359 9.061670 27 C 8.005772 3.787587 9.819189 1.406742 7.766136 28 C 9.906605 4.420053 12.263450 2.432184 9.876996 29 C 9.132871 4.971545 11.056250 2.432801 8.698241 30 C 10.030210 5.233262 12.225951 2.812984 9.717297 31 C 11.251798 6.640946 13.499043 4.244404 10.786705 32 H 4.990052 4.226806 4.861769 5.705606 6.084205 33 H 3.204177 3.880206 6.150010 4.680585 3.884507 34 H 2.654903 4.680617 5.113580 6.093703 4.152868 35 H 6.456106 4.891783 5.747510 4.941339 6.583142 36 H 6.208145 5.794541 4.340703 6.430784 6.653404 37 H 7.054753 4.629005 5.956886 5.383527 7.647210 38 H 3.701922 5.725664 5.151949 5.657166 3.169139 39 H 4.719678 7.344114 3.376254 7.485187 4.333124 40 H 5.114512 8.551393 2.165327 10.020870 6.413972 41 H 5.820790 9.491719 2.147166 9.899292 5.615324 42 H 1.080709 7.015491 5.214596 8.233774 3.158159 43 H 7.691471 1.079838 9.873627 2.951798 8.542230 44 H 3.144191 8.541928 6.317294 8.514283 1.081201 45 H 9.025801 2.735238 11.396481 2.167969 9.439348 46 H 7.414986 4.055583 8.920465 2.150531 7.071657 47 H 10.751732 5.077398 13.250587 3.414141 10.781593 48 H 9.458821 5.912897 11.210296 3.415039 8.798320 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161352 8.101707 7.543623 8.420741 33 H 5.753141 5.001383 6.857096 6.237604 7.073164 34 H 7.117990 6.557241 8.337210 7.862516 8.673858 35 H 6.287015 4.730646 7.231974 5.922382 7.082211 36 H 7.731976 6.402562 8.796786 7.649076 8.767492 37 H 6.554508 5.575738 7.657495 6.834749 7.786499 38 H 6.978252 5.316523 7.832694 6.389659 7.582390 39 H 8.873335 7.093615 9.763105 8.171227 9.456942 40 H 11.189111 10.287422 12.429443 11.621096 12.635042 41 H 11.280721 9.560067 12.219477 10.643708 11.936064 42 H 9.201875 8.560006 10.313870 9.743646 10.567766 43 H 2.922725 4.331396 4.262083 5.333497 5.311484 44 H 9.617336 8.175428 10.319312 8.984289 10.033923 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391508 3.253422 0.000000 34 H 10.035052 2.624603 1.777895 0.000000 35 H 8.327129 3.063754 4.293681 4.776393 0.000000 36 H 10.051184 2.499672 4.737256 4.548961 1.775327 37 H 9.100360 2.477619 4.869489 4.902229 1.773601 38 H 8.749115 4.050800 2.623462 3.475720 3.515340 39 H 10.607604 4.338710 4.556628 4.591119 3.577913 40 H 13.995232 4.506994 6.160088 4.655283 6.451552 41 H 13.084068 5.825244 6.625250 6.122083 5.582200 42 H 11.835777 4.954638 3.585173 2.555092 6.888364 43 H 6.648647 5.159466 4.729087 5.471394 5.943889 44 H 11.004847 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864614 5.936724 7.126573 6.755735 46 H 4.603403 5.596522 4.538595 6.066319 3.864350 47 H 2.682276 8.978472 7.732616 9.167360 8.254003 48 H 2.681948 8.070713 6.738318 8.390518 6.131550 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744478 2.431735 0.000000 40 H 4.945106 6.147862 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468388 7.230286 4.530650 5.379824 4.749976 43 H 6.824720 5.582051 6.726630 8.407054 9.393809 44 H 7.344636 8.397324 3.695712 4.728299 7.239857 45 H 8.044833 6.774741 7.494880 9.373491 11.223219 46 H 5.568644 4.952996 4.426604 6.084775 9.539668 47 H 9.784085 8.576087 8.855116 10.816772 13.327644 48 H 7.891412 7.240269 6.482606 8.148004 11.964930 41 42 43 44 45 41 H 0.000000 42 H 6.270200 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900400 4.174195 9.359141 0.000000 45 H 11.714870 9.230527 2.256947 10.077054 0.000000 46 H 8.548115 8.031552 4.806126 7.457739 4.302994 47 H 13.267248 11.111890 4.707955 11.229728 2.452758 48 H 10.590164 10.157925 6.355353 8.966778 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365196167 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2847. Iteration 1 A*A^-1 deviation from orthogonality is 4.02D-15 for 1635 722. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2847. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3314 2887. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 2 cycles NFock= 2 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 0.000000655 -0.000003415 -0.000002376 2 9 0.000000469 -0.000002922 -0.000000793 3 9 -0.000000088 0.000000855 -0.000000225 4 8 -0.000000252 0.000001600 0.000000665 5 7 -0.000000252 -0.000001238 0.000003300 6 7 0.000000123 -0.000000145 -0.000001469 7 7 -0.000000488 0.000000347 0.000004081 8 7 -0.000000495 -0.000001601 0.000006004 9 7 -0.000000533 0.000003503 0.000000066 10 6 -0.000000039 -0.000000074 0.000000052 11 6 0.000000259 -0.000000514 -0.000001856 12 6 0.000000077 -0.000001707 0.000001479 13 6 -0.000000035 0.000000181 0.000000026 14 6 0.000000210 0.000001142 -0.000003184 15 6 0.000000482 -0.000001074 -0.000001932 16 6 0.000000214 -0.000001221 -0.000000524 17 6 -0.000000241 0.000001857 0.000000411 18 6 0.000000175 -0.000001048 -0.000001770 19 6 0.000000194 -0.000001067 -0.000000513 20 6 -0.000000279 0.000002123 0.000000283 21 6 -0.000000266 -0.000002300 0.000004378 22 6 0.000000604 -0.000002887 -0.000002073 23 6 -0.000000084 0.000000633 -0.000000126 24 6 0.000000118 -0.000000095 -0.000001351 25 6 -0.000000527 -0.000000037 0.000005680 26 6 0.000000367 -0.000000980 -0.000001443 27 6 -0.000000102 0.000001770 -0.000000848 28 6 0.000000185 -0.000000019 -0.000001238 29 6 -0.000000252 0.000002674 -0.000000364 30 6 -0.000000273 0.000001767 -0.000000617 31 6 -0.000000155 0.000002798 -0.000000321 32 1 0.000000459 -0.000001645 -0.000002351 33 1 0.000000035 -0.000001667 0.000001578 34 1 0.000000242 -0.000002923 0.000001022 35 1 0.000000017 0.000002276 -0.000002746 36 1 0.000000173 0.000001548 -0.000003259 37 1 0.000000412 0.000000739 -0.000004567 38 1 -0.000000423 0.000001647 0.000001984 39 1 -0.000000459 0.000002991 0.000000706 40 1 0.000000370 -0.000002210 -0.000000883 41 1 -0.000000493 0.000003427 0.000000580 42 1 0.000000043 -0.000003655 0.000003859 43 1 0.000000760 -0.000003888 -0.000002318 44 1 -0.000000892 0.000001094 0.000006785 45 1 0.000000499 -0.000002395 -0.000001923 46 1 -0.000000241 0.000002406 -0.000000581 47 1 0.000000237 -0.000000738 -0.000001324 48 1 -0.000000512 0.000004087 0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006785 RMS 0.000001851 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 0.000000026 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 Trust test= 0.00D+00 RLast= 7.94D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-7.44937865D-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: 0.27424 0.72576 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 0.00000 2.06548 R22 2.06318 0.00000 0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 -0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 -0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 0.00000 -0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59824 0.00000 -0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 -0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 -0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 -0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 0.00000 0.00000 -0.00000 0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 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1.97868 0.00000 0.00000 0.00000 0.00000 1.97868 A37 2.10636 -0.00000 -0.00000 -0.00000 -0.00000 2.10636 A38 2.19751 0.00000 0.00000 -0.00000 -0.00000 2.19751 A39 2.08125 -0.00000 -0.00000 0.00000 -0.00000 2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 0.00000 -0.00000 0.00000 0.00000 2.16133 A42 2.13342 -0.00000 -0.00000 0.00000 0.00000 2.13342 A43 2.05963 0.00000 -0.00000 0.00000 0.00000 2.05963 A44 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07744 0.00000 -0.00000 0.00000 0.00000 2.07744 A47 2.20724 -0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 0.00000 0.00000 -0.00000 0.00000 2.11148 A50 2.12536 0.00000 -0.00000 0.00000 -0.00000 2.12536 A51 2.06720 -0.00000 -0.00000 0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 -0.00000 0.00000 2.12069 A53 2.09529 -0.00000 -0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 -0.00000 0.00000 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D116 -0.00069 -0.00000 0.00000 -0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 -0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000013 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.871670D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778959 2.571630 2 9 0 -3.577953 -1.141541 1.742132 3 9 0 -7.049222 -1.128226 -1.422037 4 8 0 -0.882561 0.275592 -1.278993 5 7 0 -2.123229 2.064600 0.713502 6 7 0 1.551769 -1.020309 0.239903 7 7 0 -1.800105 2.771371 -0.406066 8 7 0 -3.448403 3.818608 0.736235 9 7 0 8.669038 0.995225 -1.657409 10 6 0 -1.573942 -0.217075 -0.145677 11 6 0 -0.893068 -1.575052 0.259508 12 6 0 -1.444157 0.809580 1.015624 13 6 0 -3.058589 -0.466743 -0.481634 14 6 0 -0.817743 -2.545981 -0.933350 15 6 0 0.480080 -1.401026 0.869801 16 6 0 -3.987632 -0.912020 0.464215 17 6 0 -3.547643 -0.258104 -1.777351 18 6 0 2.666312 -0.991903 1.061875 19 6 0 -5.326999 -1.141932 0.182977 20 6 0 -4.884460 -0.474659 -2.111953 21 6 0 -3.106110 2.705550 1.374915 22 6 0 2.426610 -1.372699 2.361093 23 6 0 -5.751806 -0.913173 -1.120130 24 6 0 3.961479 -0.571614 0.496730 25 6 0 -2.626079 3.808183 -0.345792 26 6 0 5.140290 -0.573715 1.265533 27 6 0 4.034177 -0.154737 -0.844856 28 6 0 6.350453 -0.172424 0.718027 29 6 0 5.239581 0.248527 -1.403887 30 6 0 6.409267 0.242996 -0.624707 31 6 0 7.655325 0.657655 -1.194237 32 1 0 -1.532358 -2.017114 1.027978 33 1 0 -0.385852 1.023951 1.176981 34 1 0 -1.875804 0.421022 1.936868 35 1 0 -0.169072 -2.144310 -1.712799 36 1 0 -1.810877 -2.717459 -1.355361 37 1 0 -0.414376 -3.507617 -0.605152 38 1 0 -1.073541 1.232833 -1.346113 39 1 0 -2.850973 0.076239 -2.536223 40 1 0 -6.007231 -1.485314 0.952562 41 1 0 -5.250234 -0.309629 -3.118750 42 1 0 -3.528023 2.336149 2.298746 43 1 0 3.116161 -1.435532 3.189720 44 1 0 -2.627406 4.577374 -1.105620 45 1 0 5.118938 -0.893822 2.301324 46 1 0 3.130204 -0.150724 -1.441470 47 1 0 7.251156 -0.179580 1.321770 48 1 0 5.281578 0.568353 -2.439306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664945 4.289592 6.326047 0.000000 5 N 5.154154 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346535 8.760750 3.148392 4.821470 7 N 6.012490 4.804829 6.617574 2.798715 1.362852 8 N 7.242311 5.062775 6.488082 4.816394 2.198442 9 N 9.384058 12.888423 15.862791 9.586142 11.101252 10 C 3.910518 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741714 2.981237 6.412023 2.421941 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921366 4.092605 6.409382 2.843403 5.066939 15 C 1.766360 4.158838 7.875108 3.047155 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282992 10.028958 4.436294 5.692388 19 C 6.574146 2.343101 2.354211 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043638 3.893275 6.170001 4.229905 1.346974 22 C 1.723820 6.040805 10.206039 5.188228 5.935538 23 C 7.539403 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662825 11.190488 5.228353 6.634778 25 C 7.157122 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749705 12.494588 6.593229 7.747526 27 C 5.000042 8.100051 11.141030 4.954591 6.728119 28 C 6.100674 10.028022 13.603114 7.517001 8.763993 29 C 6.319860 9.464599 12.365697 6.123476 7.873527 30 C 6.794617 10.356807 13.551639 7.321196 8.826808 31 C 8.221954 11.749294 14.814350 8.546850 10.061763 32 H 2.777720 2.336901 6.101515 3.316753 4.136232 33 H 3.335410 3.898495 7.469087 2.615066 2.077556 34 H 3.494957 2.318800 6.359769 3.368894 2.063781 35 H 4.400183 4.956064 6.960850 2.559918 5.236467 36 H 4.789078 3.898787 5.474520 3.134638 5.219755 37 H 3.803980 4.595246 7.095772 3.871166 5.975670 38 H 5.272426 4.631090 6.425662 0.978411 2.456765 39 H 6.527212 4.507307 4.507487 2.344144 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775327 5.486463 42 H 5.952768 3.522306 6.184251 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235954 6.770065 44 H 8.088945 6.459041 7.225402 4.645414 3.142838 45 H 4.451577 8.718370 12.727234 7.085491 7.982632 46 H 4.934781 7.491089 10.226270 4.038617 6.095090 47 H 6.796705 10.879876 14.592095 8.551521 9.658438 48 H 7.142981 9.944821 12.488468 6.279224 8.185971 6 7 8 9 10 6 N 0.000000 7 N 5.101879 0.000000 8 N 6.975901 2.262398 0.000000 9 N 7.636602 10.692217 12.670177 0.000000 10 C 3.250219 3.008283 4.536311 10.424665 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595248 2.448781 3.626198 10.462135 1.555470 13 C 4.699197 3.474893 4.472069 11.876743 1.542523 14 C 3.052668 5.432982 7.086316 10.152015 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544998 4.371502 4.769026 12.974211 2.584728 17 C 5.536630 3.756598 4.790360 12.281388 2.561159 18 C 1.385153 6.022123 7.786964 6.883015 4.476415 19 C 6.880079 5.300933 5.333121 14.277377 3.879280 20 C 6.874155 4.791661 5.348512 13.640545 3.859031 21 C 6.071747 2.209496 1.328148 12.279018 3.633384 22 C 2.321416 6.534188 8.006598 7.792517 4.860430 23 C 7.429897 5.449926 5.580458 14.556489 4.346108 24 C 2.464546 6.722086 8.616134 5.408919 5.583840 25 C 6.411847 1.326968 1.359084 11.713783 4.165302 26 C 3.758836 7.883713 9.661176 4.843265 6.870198 27 C 2.843988 6.541674 8.618372 4.844026 5.651879 28 C 4.896415 8.738484 10.580465 3.518798 7.971450 29 C 4.232251 7.544373 9.633622 3.518949 6.944348 30 C 5.093013 8.592687 10.574064 2.595936 8.010791 31 C 6.490432 9.720811 11.705175 1.164516 9.329737 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968415 2.749477 4.169362 9.488183 2.168208 34 H 4.087222 3.319520 3.931689 11.155368 2.198928 35 H 2.835087 5.341511 7.232439 9.379335 2.853728 36 H 4.090547 5.570326 7.055242 11.122224 2.787721 37 H 3.281242 6.433162 8.042277 10.192705 3.519002 38 H 3.805831 1.943884 4.081958 9.750446 1.947738 39 H 5.319157 3.592441 5.007118 11.589974 2.726087 40 H 7.606747 6.137194 5.892877 15.111515 4.740107 41 H 7.619243 5.362332 5.928731 14.056467 4.728937 42 H 6.427203 3.239001 2.155334 12.892538 4.038886 43 H 3.364692 7.402525 8.758943 7.761293 5.882736 44 H 7.114070 2.106050 2.154574 11.863638 5.001801 45 H 4.121910 8.284730 9.902314 5.642984 7.158243 46 H 2.464680 5.823972 7.985992 5.660257 4.879802 47 H 5.861764 9.675684 11.437173 3.502294 8.946349 48 H 4.859371 7.690097 9.841788 3.502637 7.271573 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830302 4.512658 17 C 3.595818 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488144 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852930 5.853292 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642786 6.244138 4.770301 2.452292 23 C 5.093998 5.107363 2.803640 5.200570 6.560048 24 C 4.962841 5.603378 7.088691 5.365092 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198079 6.732823 8.383654 6.650043 4.749590 27 C 5.245442 5.865444 7.108910 5.409899 4.138223 28 C 7.392307 7.861860 9.489777 7.729415 5.999481 29 C 6.610727 7.130299 8.379844 6.687440 5.526620 30 C 7.577021 8.042884 9.495499 7.752634 6.331795 31 C 8.953959 9.365209 10.796296 9.062241 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163650 35 H 2.176745 4.218483 3.560801 1.090713 2.764722 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890056 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622497 6.488387 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663326 43 H 4.967850 5.528446 7.248788 5.805894 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385711 6.901363 8.648652 6.959664 4.881139 46 H 4.594426 5.280556 6.270750 4.645613 3.732075 47 H 8.330915 8.756748 10.470223 8.705892 6.895193 48 H 7.071353 7.565067 8.629153 7.012039 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349135 6.862216 4.599585 5.043264 22 C 6.704691 7.352601 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956463 7.852174 1.474276 9.311258 9.223083 25 C 4.978981 4.408325 7.282290 5.663762 5.153867 26 C 9.169271 9.210805 2.517325 10.538451 10.578887 27 C 8.163122 7.639648 2.491490 9.469034 9.013877 28 C 10.367614 10.208161 3.789811 11.729838 11.589797 29 C 9.485681 8.809736 3.773640 10.775163 10.174506 30 C 10.517382 10.035923 4.287102 11.845266 11.413817 31 C 11.864771 11.255448 5.718507 13.178617 12.624205 32 H 2.750897 3.876256 4.322156 3.984881 4.845093 33 H 4.150764 4.513165 3.659594 5.485802 5.770649 34 H 2.899228 4.129368 4.836610 4.174889 5.123203 35 H 4.565012 3.869972 4.131133 5.585960 5.018162 36 H 3.362846 3.040207 5.372689 4.148721 3.879368 37 H 4.544098 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831677 7.139718 4.450825 5.403224 43 H 7.626685 8.394308 2.219661 8.967366 9.645774 44 H 5.869245 4.967887 7.983629 6.454358 5.624059 45 H 9.290044 9.599445 2.749768 10.661451 10.941694 46 H 7.407752 6.687150 2.681326 8.668656 8.049181 47 H 11.295231 11.234980 4.663498 12.666214 12.615495 48 H 9.825487 8.892488 4.640289 11.060893 10.224645 21 22 23 24 25 21 C 0.000000 22 C 6.943749 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839759 2.544290 9.852858 0.000000 25 C 2.099300 7.726476 5.714978 7.955399 0.000000 26 C 8.875171 3.033593 11.155464 1.407359 9.061671 27 C 8.005768 3.787587 9.819189 1.406742 7.766132 28 C 9.906604 4.420053 12.263450 2.432184 9.876996 29 C 9.132867 4.971545 11.056250 2.432801 8.698237 30 C 10.030207 5.233262 12.225951 2.812984 9.717295 31 C 11.251795 6.640946 13.499042 4.244404 10.786702 32 H 4.990052 4.226806 4.861769 5.705606 6.084205 33 H 3.204177 3.880206 6.150010 4.680583 3.884507 34 H 2.654903 4.680616 5.113580 6.093702 4.152868 35 H 6.456106 4.891783 5.747510 4.941340 6.583142 36 H 6.208145 5.794541 4.340703 6.430784 6.653404 37 H 7.054753 4.629005 5.956886 5.383527 7.647210 38 H 3.701922 5.725664 5.151949 5.657166 3.169139 39 H 4.719679 7.344114 3.376254 7.485187 4.333124 40 H 5.114512 8.551393 2.165327 10.020869 6.413971 41 H 5.820790 9.491719 2.147167 9.899292 5.615324 42 H 1.080709 7.015490 5.214597 8.233772 3.158159 43 H 7.691471 1.079839 9.873626 2.951798 8.542230 44 H 3.144191 8.541929 6.317293 8.514283 1.081201 45 H 9.025803 2.735238 11.396481 2.167969 9.439351 46 H 7.414980 4.055583 8.920465 2.150531 7.071651 47 H 10.751733 5.077398 13.250587 3.414141 10.781595 48 H 9.458816 5.912897 11.210295 3.415039 8.798314 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753141 5.001379 6.857095 6.237601 7.073162 34 H 7.117990 6.557238 8.337209 7.862513 8.673856 35 H 6.287015 4.730647 7.231974 5.922383 7.082212 36 H 7.731975 6.402563 8.796786 7.649078 8.767492 37 H 6.554507 5.575741 7.657495 6.834752 7.786501 38 H 6.978252 5.316520 7.832695 6.389656 7.582389 39 H 8.873335 7.093614 9.763105 8.171226 9.456942 40 H 11.189111 10.287421 12.429443 11.621095 12.635042 41 H 11.280721 9.560066 12.219477 10.643708 11.936063 42 H 9.201875 8.560002 10.313870 9.743642 10.567763 43 H 2.922725 4.331396 4.262083 5.333497 5.311484 44 H 9.617338 8.175424 10.319313 8.984284 10.033921 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391506 3.253422 0.000000 34 H 10.035050 2.624603 1.777895 0.000000 35 H 8.327130 3.063754 4.293681 4.776393 0.000000 36 H 10.051185 2.499672 4.737256 4.548961 1.775327 37 H 9.100361 2.477619 4.869489 4.902228 1.773601 38 H 8.749114 4.050800 2.623461 3.475720 3.515340 39 H 10.607604 4.338710 4.556628 4.591119 3.577913 40 H 13.995231 4.506994 6.160088 4.655283 6.451553 41 H 13.084068 5.825243 6.625250 6.122083 5.582200 42 H 11.835774 4.954638 3.585172 2.555092 6.888364 43 H 6.648647 5.159466 4.729088 5.471393 5.943889 44 H 11.004845 7.017025 4.781385 5.205468 7.182834 45 H 4.589039 6.864614 5.936726 7.126574 6.755734 46 H 4.603403 5.596523 4.538590 6.066315 3.864353 47 H 2.682276 8.978472 7.732616 9.167360 8.254002 48 H 2.681948 8.070714 6.738313 8.390514 6.131552 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018527 4.843076 0.000000 39 H 3.206398 4.744477 2.431735 0.000000 40 H 4.945107 6.147863 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792306 2.498937 4.304749 42 H 6.468388 7.230286 4.530650 5.379825 4.749975 43 H 6.824720 5.582051 6.726630 8.407054 9.393809 44 H 7.344636 8.397324 3.695712 4.728299 7.239856 45 H 8.044832 6.774739 7.494881 9.373492 11.223220 46 H 5.568646 4.952999 4.426601 6.084774 9.539667 47 H 9.784084 8.576086 8.855117 10.816773 13.327644 48 H 7.891414 7.240272 6.482603 8.148003 11.964929 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691853 0.000000 44 H 5.900399 4.174195 9.359142 0.000000 45 H 11.714871 9.230528 2.256948 10.077057 0.000000 46 H 8.548114 8.031547 4.806126 7.457733 4.302994 47 H 13.267249 11.111890 4.707955 11.229730 2.452758 48 H 10.590163 10.157919 6.355353 8.966772 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1365622211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2026 883. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2431 662. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000003388 -0.000002434 2 9 0.000000464 -0.000002920 -0.000000816 3 9 -0.000000078 0.000000855 -0.000000223 4 8 -0.000000252 0.000001609 0.000000654 5 7 -0.000000193 -0.000001299 0.000003282 6 7 0.000000189 -0.000000119 -0.000001530 7 7 -0.000000508 0.000000256 0.000004210 8 7 -0.000000493 -0.000001522 0.000005916 9 7 -0.000000393 0.000003544 0.000000002 10 6 -0.000000029 -0.000000054 0.000000089 11 6 0.000000274 -0.000000510 -0.000001869 12 6 0.000000035 -0.000001619 0.000001468 13 6 -0.000000018 0.000000177 0.000000022 14 6 0.000000209 0.000001125 -0.000003185 15 6 0.000000318 -0.000001136 -0.000001835 16 6 0.000000207 -0.000001242 -0.000000461 17 6 -0.000000272 0.000001862 0.000000374 18 6 0.000000328 -0.000001053 -0.000001636 19 6 0.000000186 -0.000001068 -0.000000533 20 6 -0.000000295 0.000002117 0.000000301 21 6 -0.000000171 -0.000002354 0.000004292 22 6 0.000000591 -0.000002868 -0.000002141 23 6 -0.000000065 0.000000641 -0.000000144 24 6 0.000000155 -0.000000099 -0.000001314 25 6 -0.000000610 0.000000037 0.000005721 26 6 0.000000318 -0.000000959 -0.000001504 27 6 -0.000000119 0.000001738 -0.000000782 28 6 0.000000142 -0.000000013 -0.000001254 29 6 -0.000000206 0.000002672 -0.000000373 30 6 -0.000000109 0.000001803 -0.000000640 31 6 -0.000000474 0.000002698 -0.000000185 32 1 0.000000459 -0.000001642 -0.000002353 33 1 0.000000030 -0.000001678 0.000001578 34 1 0.000000247 -0.000002927 0.000001017 35 1 0.000000023 0.000002281 -0.000002756 36 1 0.000000168 0.000001548 -0.000003260 37 1 0.000000413 0.000000738 -0.000004567 38 1 -0.000000422 0.000001644 0.000001976 39 1 -0.000000456 0.000002995 0.000000707 40 1 0.000000372 -0.000002213 -0.000000882 41 1 -0.000000488 0.000003428 0.000000588 42 1 0.000000022 -0.000003667 0.000003895 43 1 0.000000735 -0.000003883 -0.000002353 44 1 -0.000000889 0.000001090 0.000006788 45 1 0.000000501 -0.000002377 -0.000001943 46 1 -0.000000242 0.000002404 -0.000000603 47 1 0.000000219 -0.000000730 -0.000001329 48 1 -0.000000519 0.000004078 0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006788 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000135 RMS 0.000000013 Search for a local minimum. Step number 137 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 137 Trust test= 0.00D+00 RLast= 5.64D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.30435077D-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= 4.65262805D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001831 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 0.00000 0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 0.00000 0.00000 2.10133 A4 1.90669 0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 -0.00000 1.85171 A18 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 0.00000 0.00000 -0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 0.00000 0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 0.00000 0.00000 0.00000 1.90629 A27 2.14551 -0.00000 0.00000 -0.00000 -0.00000 2.14550 A28 2.11001 0.00000 0.00000 0.00000 0.00000 2.11001 A29 2.02766 -0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 0.00000 0.00000 0.00000 0.00000 1.91783 A33 1.89901 -0.00000 0.00000 -0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 0.00000 -0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 0.00000 -0.00000 -0.00000 1.97868 A37 2.10636 0.00000 0.00000 0.00000 0.00000 2.10636 A38 2.19751 0.00000 0.00000 0.00000 0.00000 2.19751 A39 2.08125 -0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.10392 A59 2.25221 -0.00000 0.00000 0.00000 0.00000 2.25222 A60 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A61 2.08414 -0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 -0.00000 0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 0.00000 0.00000 0.00000 0.00000 2.12470 A64 2.08916 0.00000 0.00000 0.00000 0.00000 2.08917 A65 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 0.00000 0.00000 0.00000 0.00000 2.00289 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15712 -0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 -0.00000 0.00000 0.00000 0.00000 2.11127 A70 2.10106 -0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 0.00000 0.00000 -0.00000 -0.00000 2.07085 A72 2.11165 -0.00000 0.00000 0.00000 0.00000 2.11165 A73 2.07520 -0.00000 0.00000 -0.00000 -0.00000 2.07520 A74 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A75 2.09266 0.00000 0.00000 0.00000 0.00000 2.09266 A76 2.09768 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D121 0.00058 0.00000 0.00000 -0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000123 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-8.877382D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778956 2.571627 2 9 0 -3.577953 -1.141548 1.742128 3 9 0 -7.049221 -1.128225 -1.422042 4 8 0 -0.882562 0.275600 -1.278990 5 7 0 -2.123233 2.064599 0.713511 6 7 0 1.551770 -1.020308 0.239900 7 7 0 -1.800110 2.771375 -0.406054 8 7 0 -3.448411 3.818604 0.736250 9 7 0 8.669043 0.995210 -1.657413 10 6 0 -1.573942 -0.217072 -0.145677 11 6 0 -0.893067 -1.575050 0.259504 12 6 0 -1.444160 0.809579 1.015629 13 6 0 -3.058589 -0.466741 -0.481635 14 6 0 -0.817741 -2.545974 -0.933357 15 6 0 0.480081 -1.401024 0.869797 16 6 0 -3.987632 -0.912023 0.464212 17 6 0 -3.547642 -0.258097 -1.777351 18 6 0 2.666313 -0.991901 1.061872 19 6 0 -5.326998 -1.141935 0.182973 20 6 0 -4.884460 -0.474653 -2.111955 21 6 0 -3.106116 2.705544 1.374926 22 6 0 2.426610 -1.372697 2.361091 23 6 0 -5.751805 -0.913172 -1.120133 24 6 0 3.961481 -0.571614 0.496728 25 6 0 -2.626086 3.808184 -0.345777 26 6 0 5.140285 -0.573684 1.265541 27 6 0 4.034186 -0.154771 -0.844868 28 6 0 6.350449 -0.172397 0.718035 29 6 0 5.239592 0.248489 -1.403899 30 6 0 6.409271 0.242988 -0.624710 31 6 0 7.655329 0.657642 -1.194240 32 1 0 -1.532356 -2.017115 1.027973 33 1 0 -0.385855 1.023951 1.176986 34 1 0 -1.875807 0.421017 1.936872 35 1 0 -0.169071 -2.144300 -1.712805 36 1 0 -1.810875 -2.717452 -1.355368 37 1 0 -0.414373 -3.507611 -0.605163 38 1 0 -1.073543 1.232841 -1.346107 39 1 0 -2.850973 0.076251 -2.536222 40 1 0 -6.007230 -1.485322 0.952556 41 1 0 -5.250233 -0.309619 -3.118751 42 1 0 -3.528029 2.336140 2.298755 43 1 0 3.116160 -1.435531 3.189718 44 1 0 -2.627415 4.577378 -1.105602 45 1 0 5.118927 -0.893761 2.301341 46 1 0 3.130218 -0.150782 -1.441490 47 1 0 7.251147 -0.179529 1.321786 48 1 0 5.281594 0.568288 -2.439326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466808 0.000000 3 F 8.799380 4.697005 0.000000 4 O 4.664943 4.289592 6.326047 0.000000 5 N 5.154149 3.667920 6.246604 2.951244 0.000000 6 N 2.575284 5.346536 8.760750 3.148393 4.821474 7 N 6.012485 4.804828 6.617573 2.798715 1.362852 8 N 7.242306 5.062774 6.488079 4.816394 2.198443 9 N 9.384058 12.888426 15.862793 9.586146 11.101266 10 C 3.910516 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097533 6.397302 2.406653 3.868653 12 C 3.741709 2.981236 6.412023 2.421941 1.458592 13 C 5.065699 2.381224 4.152959 2.433504 2.951431 14 C 3.921368 4.092604 6.409381 2.843404 5.066939 15 C 1.766359 4.158837 7.875108 3.047154 4.337305 16 C 5.270366 1.361466 3.602502 3.753753 3.521137 17 C 6.310492 3.628793 3.625523 2.763304 3.691646 18 C 2.552493 6.282993 10.028959 4.436294 5.692390 19 C 6.574145 2.343102 2.354211 4.888738 4.563709 20 C 7.453143 4.123792 2.364176 4.155947 4.696320 21 C 6.043633 3.893274 6.169999 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188226 5.935536 23 C 7.539402 3.601434 1.349327 5.014773 5.039435 24 C 3.997843 7.662826 11.190489 5.228355 6.634784 25 C 7.157117 5.455754 6.714954 4.048446 2.101200 26 C 4.722808 8.749702 12.494586 6.593224 7.747514 27 C 5.000043 8.100058 11.141034 4.954603 6.728147 28 C 6.100674 10.028020 13.603113 7.516998 8.763987 29 C 6.319861 9.464607 12.365702 6.123487 7.873555 30 C 6.794617 10.356810 13.551641 7.321200 8.826819 31 C 8.221954 11.749297 14.814352 8.546855 10.061776 32 H 2.777720 2.336900 6.101516 3.316753 4.136231 33 H 3.335405 3.898495 7.469086 2.615065 2.077556 34 H 3.494952 2.318800 6.359769 3.368894 2.063781 35 H 4.400185 4.956062 6.960849 2.559919 5.236468 36 H 4.789080 3.898785 5.474519 3.134639 5.219755 37 H 3.803983 4.595244 7.095771 3.871167 5.975670 38 H 5.272422 4.631090 6.425661 0.978411 2.456766 39 H 6.527211 4.507307 4.507487 2.344145 3.878646 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409394 5.207377 2.604860 4.775328 5.486462 42 H 5.952763 3.522305 6.184250 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235952 6.770063 44 H 8.088940 6.459041 7.225400 4.645414 3.142838 45 H 4.451577 8.718362 12.727229 7.085481 7.982605 46 H 4.934782 7.491101 10.226277 4.038639 6.095136 47 H 6.796705 10.879871 14.592092 8.551514 9.658422 48 H 7.142982 9.944832 12.488475 6.279241 8.186012 6 7 8 9 10 6 N 0.000000 7 N 5.101884 0.000000 8 N 6.975905 2.262398 0.000000 9 N 7.636602 10.692232 12.670197 0.000000 10 C 3.250221 3.008283 4.536310 10.424669 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572217 12 C 3.595252 2.448781 3.626198 10.462145 1.555470 13 C 4.699198 3.474892 4.472067 11.876747 1.542523 14 C 3.052667 5.432983 7.086316 10.152011 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.545000 4.371502 4.769024 12.974215 2.584727 17 C 5.536631 3.756598 4.790358 12.281391 2.561159 18 C 1.385154 6.022125 7.786966 6.883015 4.476416 19 C 6.880079 5.300933 5.333119 14.277380 3.879280 20 C 6.874156 4.791660 5.348510 13.640548 3.859031 21 C 6.071751 2.209496 1.328148 12.279035 3.633383 22 C 2.321416 6.534185 8.006597 7.792517 4.860429 23 C 7.429898 5.449926 5.580456 14.556492 4.346108 24 C 2.464547 6.722092 8.616141 5.408919 5.583842 25 C 6.411852 1.326968 1.359084 11.713802 4.165302 26 C 3.758836 7.883701 9.661162 4.843265 6.870194 27 C 2.843988 6.541705 8.618405 4.844026 5.651890 28 C 4.896415 8.738477 10.580458 3.518798 7.971447 29 C 4.232251 7.544405 9.633657 3.518949 6.944359 30 C 5.093013 8.592700 10.574079 2.595936 8.010795 31 C 6.490432 9.720825 11.705192 1.164516 9.329741 32 H 3.335644 5.005773 6.149145 10.970595 2.149264 33 H 2.968420 2.749477 4.169363 9.488194 2.168208 34 H 4.087226 3.319520 3.931689 11.155377 2.198928 35 H 2.835086 5.341512 7.232439 9.379331 2.853728 36 H 4.090546 5.570327 7.055241 11.122220 2.787722 37 H 3.281239 6.433162 8.042276 10.192698 3.519002 38 H 3.805834 1.943884 4.081958 9.750455 1.947738 39 H 5.319158 3.592440 5.007116 11.589977 2.726087 40 H 7.606748 6.137194 5.892875 15.111518 4.740107 41 H 7.619243 5.362332 5.928728 14.056470 4.728937 42 H 6.427207 3.239001 2.155334 12.892554 4.038885 43 H 3.364692 7.402523 8.758941 7.761294 5.882734 44 H 7.114074 2.106050 2.154574 11.863658 5.001801 45 H 4.121912 8.284701 9.902282 5.642984 7.158233 46 H 2.464679 5.824024 7.986046 5.660257 4.879821 47 H 5.861765 9.675666 11.437153 3.502294 8.946344 48 H 4.859370 7.690144 9.841841 3.502637 7.271588 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090091 0.000000 15 C 1.512706 2.934405 3.901466 2.499324 0.000000 16 C 3.171410 3.120452 1.398578 3.830301 4.512658 17 C 3.595818 3.655859 1.400567 3.660474 4.953406 18 C 3.695003 4.488146 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852929 5.853292 20 C 4.771362 4.823556 2.447817 4.713561 6.207036 21 C 4.946235 2.546739 3.675931 6.176024 5.475387 22 C 3.934193 4.642785 6.244137 4.770302 2.452292 23 C 5.093998 5.107363 2.803640 5.200569 6.560048 24 C 4.962841 5.603383 7.088693 5.365091 3.598228 25 C 5.687612 3.498859 4.298895 6.632548 6.185608 26 C 6.198080 6.732814 8.383651 6.650050 4.749591 27 C 5.245441 5.865466 7.108918 5.409887 4.138223 28 C 7.392308 7.861855 9.489776 7.729419 5.999482 29 C 6.610727 7.130320 8.379852 6.687430 5.526620 30 C 7.577021 8.042892 9.495502 7.752631 6.331795 31 C 8.953959 9.365218 10.796300 9.062237 7.744840 32 H 1.093004 2.828096 2.648011 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593206 34 H 2.786327 1.089031 2.834830 4.261543 3.163651 35 H 2.176745 4.218483 3.560801 1.090713 2.764723 36 H 2.180657 4.265683 2.717702 1.092617 3.454392 37 H 2.170620 4.724993 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809888 3.776404 39 H 3.791605 3.890056 2.135245 3.685006 4.987908 40 H 5.161689 5.108049 3.433496 5.622495 6.488387 41 H 5.656749 5.729912 3.432546 5.424409 7.066553 42 H 5.137993 2.884322 3.975812 6.451918 5.663326 43 H 4.967850 5.528445 7.248787 5.805895 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021397 45 H 6.385713 6.901342 8.648645 6.959677 4.881140 46 H 4.594425 5.280592 6.270764 4.645592 3.732074 47 H 8.330916 8.756736 10.470219 8.705900 6.895193 48 H 7.071352 7.565097 8.629165 7.012023 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681210 6.871164 0.000000 19 C 1.387753 2.791084 8.042885 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833179 4.349134 6.862218 4.599584 5.043262 22 C 6.704690 7.352600 1.374930 8.057040 8.617793 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956464 7.852175 1.474276 9.311259 9.223084 25 C 4.978980 4.408323 7.282292 5.663761 5.153865 26 C 9.169268 9.210802 2.517325 10.538448 10.578884 27 C 8.163130 7.639655 2.491490 9.469040 9.013882 28 C 10.367613 10.208159 3.789811 11.729837 11.589796 29 C 9.485688 8.809743 3.773640 10.775169 10.174512 30 C 10.517385 10.035925 4.287102 11.845269 11.413819 31 C 11.864774 11.255451 5.718507 13.178620 12.624207 32 H 2.750897 3.876257 4.322156 3.984881 4.845093 33 H 4.150763 4.513165 3.659596 5.485802 5.770649 34 H 2.899229 4.129368 4.836611 4.174890 5.123203 35 H 4.565010 3.869971 4.131133 5.585958 5.018160 36 H 3.362844 3.040207 5.372689 4.148719 3.879368 37 H 4.544097 4.663769 4.312590 5.509217 5.608113 38 H 4.045937 2.920622 4.973366 5.105833 4.245603 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688255 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831676 7.139721 4.450823 5.403223 43 H 7.626684 8.394307 2.219661 8.967366 9.645773 44 H 5.869244 4.967885 7.983631 6.454357 5.624057 45 H 9.290037 9.599438 2.749769 10.661446 10.941689 46 H 7.407764 6.687162 2.681326 8.668666 8.049191 47 H 11.295226 11.234976 4.663498 12.666210 12.615491 48 H 9.825497 8.892499 4.640289 11.060902 10.224654 21 22 23 24 25 21 C 0.000000 22 C 6.943747 0.000000 23 C 5.130312 8.900368 0.000000 24 C 7.839765 2.544290 9.852859 0.000000 25 C 2.099300 7.726474 5.714976 7.955406 0.000000 26 C 8.875159 3.033593 11.155462 1.407359 9.061658 27 C 8.005798 3.787588 9.819194 1.406742 7.766166 28 C 9.906598 4.420053 12.263448 2.432184 9.876989 29 C 9.132898 4.971545 11.056255 2.432801 8.698272 30 C 10.030220 5.233262 12.225953 2.812984 9.717310 31 C 11.251810 6.640946 13.499045 4.244404 10.786719 32 H 4.990051 4.226806 4.861769 5.705606 6.084205 33 H 3.204178 3.880204 6.150010 4.680589 3.884507 34 H 2.654903 4.680615 5.113580 6.093706 4.152867 35 H 6.456106 4.891785 5.747509 4.941339 6.583142 36 H 6.208144 5.794542 4.340702 6.430783 6.653404 37 H 7.054753 4.629007 5.956886 5.383525 7.647210 38 H 3.701922 5.725663 5.151949 5.657169 3.169139 39 H 4.719678 7.344113 3.376254 7.485188 4.333123 40 H 5.114511 8.551393 2.165327 10.020870 6.413970 41 H 5.820789 9.491718 2.147167 9.899293 5.615322 42 H 1.080709 7.015489 5.214595 8.233778 3.158159 43 H 7.691469 1.079838 9.873626 2.951799 8.542229 44 H 3.144191 8.541927 6.317291 8.514289 1.081201 45 H 9.025773 2.735237 11.396476 2.167969 9.439319 46 H 7.415029 4.055584 8.920473 2.150531 7.071707 47 H 10.751715 5.077398 13.250584 3.414141 10.781575 48 H 9.458862 5.912898 11.210303 3.415039 8.798368 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831111 6.161352 8.101708 7.543623 8.420741 33 H 5.753130 5.001405 6.857090 6.237625 7.073171 34 H 7.117982 6.557257 8.337205 7.862532 8.673863 35 H 6.287022 4.730635 7.231979 5.922372 7.082209 36 H 7.731981 6.402553 8.796790 7.649068 8.767490 37 H 6.554517 5.575722 7.657501 6.834734 7.786495 38 H 6.978245 5.316541 7.832690 6.389676 7.582396 39 H 8.873332 7.093621 9.763103 8.171233 9.456945 40 H 11.189109 10.287427 12.429441 11.621101 12.635044 41 H 11.280719 9.560071 12.219475 10.643713 11.936065 42 H 9.201863 8.560030 10.313863 9.743671 10.567775 43 H 2.922725 4.331398 4.262083 5.333498 5.311484 44 H 9.617324 8.175460 10.319305 8.984322 10.033936 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391516 3.253422 0.000000 34 H 10.035059 2.624603 1.777895 0.000000 35 H 8.327126 3.063754 4.293682 4.776394 0.000000 36 H 10.051182 2.499672 4.737257 4.548961 1.775327 37 H 9.100354 2.477619 4.869489 4.902229 1.773601 38 H 8.749122 4.050800 2.623461 3.475721 3.515341 39 H 10.607607 4.338711 4.556628 4.591119 3.577913 40 H 13.995234 4.506994 6.160087 4.655284 6.451551 41 H 13.084070 5.825244 6.625250 6.122083 5.582199 42 H 11.835788 4.954637 3.585173 2.555092 6.888364 43 H 6.648648 5.159466 4.729086 5.471392 5.943890 44 H 11.004863 7.017024 4.781385 5.205468 7.182834 45 H 4.589039 6.864616 5.936701 7.126554 6.755748 46 H 4.603403 5.596521 4.538632 6.066346 3.864329 47 H 2.682276 8.978473 7.732602 9.167348 8.254011 48 H 2.681948 8.070712 6.738347 8.390541 6.131535 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018528 4.843077 0.000000 39 H 3.206399 4.744478 2.431735 0.000000 40 H 4.945105 6.147861 6.083875 4.957019 0.000000 41 H 4.553720 6.319084 4.792305 2.498936 4.304749 42 H 6.468387 7.230285 4.530650 5.379824 4.749974 43 H 6.824720 5.582052 6.726629 8.407054 9.393808 44 H 7.344636 8.397324 3.695712 4.728298 7.239855 45 H 8.044845 6.774761 7.494865 9.373486 11.223214 46 H 5.568628 4.952966 4.426637 6.084787 9.539676 47 H 9.784092 8.576099 8.855106 10.816768 13.327641 48 H 7.891399 7.240245 6.482632 8.148014 11.964938 41 42 43 44 45 41 H 0.000000 42 H 6.270199 0.000000 43 H 10.538548 7.691851 0.000000 44 H 5.900397 4.174195 9.359140 0.000000 45 H 11.714866 9.230499 2.256945 10.077025 0.000000 46 H 8.548122 8.031592 4.806128 7.457791 4.302994 47 H 13.267245 11.111873 4.707954 11.229709 2.452758 48 H 10.590171 10.157961 6.355355 8.966830 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690230 0.0620587 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1364122830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3.33D-15 for 8. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2156 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 8. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2410 723. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.23D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000675 -0.000003390 -0.000002438 2 9 0.000000434 -0.000002915 -0.000000854 3 9 -0.000000095 0.000000854 -0.000000224 4 8 -0.000000264 0.000001565 0.000000623 5 7 -0.000000151 -0.000001369 0.000003282 6 7 0.000000200 -0.000000070 -0.000001498 7 7 -0.000000530 0.000000206 0.000004264 8 7 -0.000000400 -0.000001462 0.000005774 9 7 -0.000000405 0.000003543 0.000000014 10 6 0.000000028 -0.000000059 0.000000155 11 6 0.000000265 -0.000000463 -0.000001850 12 6 0.000000022 -0.000001540 0.000001458 13 6 -0.000000025 0.000000175 -0.000000031 14 6 0.000000221 0.000001100 -0.000003208 15 6 0.000000308 -0.000001173 -0.000001842 16 6 0.000000207 -0.000001270 -0.000000348 17 6 -0.000000303 0.000001864 0.000000334 18 6 0.000000427 -0.000001081 -0.000001626 19 6 0.000000168 -0.000001062 -0.000000549 20 6 -0.000000314 0.000002107 0.000000317 21 6 -0.000000117 -0.000002414 0.000004272 22 6 0.000000583 -0.000002838 -0.000002201 23 6 -0.000000015 0.000000653 -0.000000165 24 6 0.000000193 -0.000000108 -0.000001286 25 6 -0.000000741 0.000000132 0.000005792 26 6 0.000000209 -0.000000968 -0.000001577 27 6 -0.000000183 0.000001709 -0.000000680 28 6 0.000000064 -0.000000103 -0.000001045 29 6 -0.000000384 0.000002678 -0.000000465 30 6 -0.000000077 0.000001802 -0.000000610 31 6 -0.000000285 0.000002763 -0.000000294 32 1 0.000000466 -0.000001643 -0.000002352 33 1 0.000000027 -0.000001679 0.000001588 34 1 0.000000247 -0.000002941 0.000001003 35 1 0.000000026 0.000002289 -0.000002757 36 1 0.000000162 0.000001551 -0.000003259 37 1 0.000000410 0.000000743 -0.000004564 38 1 -0.000000417 0.000001656 0.000001982 39 1 -0.000000435 0.000002996 0.000000716 40 1 0.000000374 -0.000002213 -0.000000875 41 1 -0.000000487 0.000003426 0.000000594 42 1 -0.000000005 -0.000003679 0.000003934 43 1 0.000000742 -0.000003870 -0.000002364 44 1 -0.000000879 0.000001080 0.000006784 45 1 0.000000509 -0.000002379 -0.000001964 46 1 -0.000000213 0.000002421 -0.000000610 47 1 0.000000255 -0.000000728 -0.000001337 48 1 -0.000000499 0.000004103 -0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000025 Search for a local minimum. Step number 138 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 138 Trust test= 0.00D+00 RLast= 5.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-7.35041663D-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= 4.65262806D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007142 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 -0.00000 0.00000 -0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 0.00000 0.00000 0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 -0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 -0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 -0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 -0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 -0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 0.00000 0.00000 0.00000 2.62402 R46 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 0.00000 0.00000 0.00000 0.00000 2.04941 R51 2.70499 0.00000 0.00000 0.00000 0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 -0.00000 -0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 0.00000 -0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 0.00000 0.00000 2.27502 A6 1.96251 0.00000 0.00000 0.00000 0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 0.00000 0.00000 0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 -0.00000 0.00000 0.00000 0.00000 1.90409 A11 1.93043 0.00000 0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 0.00000 -0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 -0.00000 0.00000 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D103 0.00168 -0.00000 0.00000 0.00001 0.00001 0.00169 D104 -3.13657 0.00000 0.00000 0.00001 0.00001 -3.13655 D105 3.13987 -0.00000 0.00000 -0.00000 -0.00000 3.13986 D106 -0.00021 -0.00000 0.00000 -0.00000 -0.00000 -0.00021 D107 -0.00123 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13730 0.00000 0.00000 -0.00001 -0.00001 3.13729 D112 -0.00266 -0.00000 0.00000 -0.00001 -0.00001 -0.00267 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D115 3.14018 -0.00000 0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000478 0.000006 NO RMS Displacement 0.000071 0.000004 NO Predicted change in Energy=-1.271500D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764630 -1.778967 2.571638 2 9 0 -3.577952 -1.141520 1.742143 3 9 0 -7.049226 -1.128230 -1.422021 4 8 0 -0.882560 0.275570 -1.279002 5 7 0 -2.123218 2.064603 0.713475 6 7 0 1.551766 -1.020311 0.239912 7 7 0 -1.800093 2.771361 -0.406100 8 7 0 -3.448383 3.818620 0.736193 9 7 0 8.669022 0.995267 -1.657398 10 6 0 -1.573940 -0.217083 -0.145680 11 6 0 -0.893071 -1.575057 0.259518 12 6 0 -1.444151 0.809584 1.015610 13 6 0 -3.058589 -0.466750 -0.481632 14 6 0 -0.817748 -2.545998 -0.933330 15 6 0 0.480078 -1.401030 0.869810 16 6 0 -3.987632 -0.912012 0.464223 17 6 0 -3.547644 -0.258124 -1.777350 18 6 0 2.666311 -0.991908 1.061881 19 6 0 -5.327000 -1.141923 0.182991 20 6 0 -4.884463 -0.474679 -2.111948 21 6 0 -3.106094 2.705566 1.374884 22 6 0 2.426611 -1.372707 2.361099 23 6 0 -5.751808 -0.913178 -1.120118 24 6 0 3.961475 -0.571614 0.496735 25 6 0 -2.626061 3.808178 -0.345836 26 6 0 5.140305 -0.573806 1.265509 27 6 0 4.034151 -0.154639 -0.844821 28 6 0 6.350465 -0.172504 0.718006 29 6 0 5.239553 0.248637 -1.403850 30 6 0 6.409257 0.243018 -0.624699 31 6 0 7.655311 0.657687 -1.194227 32 1 0 -1.532362 -2.017110 1.027993 33 1 0 -0.385845 1.023953 1.176964 34 1 0 -1.875799 0.421037 1.936858 35 1 0 -0.169074 -2.144336 -1.712781 36 1 0 -1.810881 -2.717477 -1.355340 37 1 0 -0.414384 -3.507632 -0.605123 38 1 0 -1.073535 1.232812 -1.346132 39 1 0 -2.850974 0.076208 -2.536227 40 1 0 -6.007232 -1.485294 0.952581 41 1 0 -5.250237 -0.309659 -3.118746 42 1 0 -3.528008 2.336177 2.298720 43 1 0 3.116163 -1.435534 3.189726 44 1 0 -2.627386 4.577361 -1.105672 45 1 0 5.118970 -0.893998 2.301274 46 1 0 3.130164 -0.150557 -1.441412 47 1 0 7.251183 -0.179731 1.321725 48 1 0 5.281533 0.568541 -2.439246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466813 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664953 4.289593 6.326047 0.000000 5 N 5.154170 3.667920 6.246606 2.951244 0.000000 6 N 2.575284 5.346531 8.760749 3.148388 4.821459 7 N 6.012505 4.804828 6.617575 2.798714 1.362853 8 N 7.242327 5.062777 6.488088 4.816395 2.198443 9 N 9.384057 12.888410 15.862785 9.586128 11.101215 10 C 3.910526 2.904225 5.695436 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741728 2.981236 6.412023 2.421942 1.458592 13 C 5.065705 2.381224 4.152959 2.433504 2.951432 14 C 3.921359 4.092608 6.409384 2.843402 5.066938 15 C 1.766359 4.158836 7.875108 3.047157 4.337304 16 C 5.270370 1.361466 3.602502 3.753753 3.521137 17 C 6.310497 3.628793 3.625523 2.763305 3.691648 18 C 2.552493 6.282990 10.028958 4.436296 5.692384 19 C 6.574148 2.343101 2.354211 4.888738 4.563710 20 C 7.453147 4.123792 2.364176 4.155947 4.696322 21 C 6.043654 3.893276 6.170005 4.229905 1.346974 22 C 1.723820 6.040806 10.206040 5.188234 5.935546 23 C 7.539405 3.601434 1.349327 5.014773 5.039436 24 C 3.997842 7.662819 11.190486 5.228350 6.634766 25 C 7.157138 5.455755 6.714960 4.048446 2.101201 26 C 4.722808 8.749714 12.494593 6.593245 7.747562 27 C 5.000041 8.100027 11.141018 4.954558 6.728040 28 C 6.100674 10.028026 13.603118 7.517011 8.764016 29 C 6.319859 9.464576 12.365685 6.123445 7.873449 30 C 6.794616 10.356797 13.551635 7.321186 8.826779 31 C 8.221953 11.749282 14.814344 8.546838 10.061729 32 H 2.777719 2.336902 6.101513 3.316753 4.136232 33 H 3.335426 3.898493 7.469087 2.615067 2.077556 34 H 3.494972 2.318798 6.359767 3.368894 2.063781 35 H 4.400176 4.956066 6.960855 2.559916 5.236466 36 H 4.789073 3.898792 5.474523 3.134635 5.219755 37 H 3.803968 4.595248 7.095773 3.871165 5.975669 38 H 5.272436 4.631090 6.425664 0.978411 2.456765 39 H 6.527216 4.507306 4.507488 2.344144 3.878648 40 H 6.968910 2.577400 2.617629 5.860280 5.267306 41 H 8.409398 5.207377 2.604860 4.775328 5.486465 42 H 5.952784 3.522308 6.184255 4.903529 2.135459 43 H 2.455542 6.855153 11.166816 6.235960 6.770073 44 H 8.088961 6.459042 7.225407 4.645413 3.142838 45 H 4.451578 8.718392 12.727245 7.085523 7.982714 46 H 4.934779 7.491052 10.226250 4.038553 6.094957 47 H 6.796706 10.879888 14.592104 8.551541 9.658489 48 H 7.142980 9.944787 12.488450 6.279174 8.185853 6 7 8 9 10 6 N 0.000000 7 N 5.101869 0.000000 8 N 6.975889 2.262398 0.000000 9 N 7.636601 10.692176 12.670126 0.000000 10 C 3.250214 3.008282 4.536312 10.424651 0.000000 11 C 2.507061 4.489665 5.987369 10.085373 1.572216 12 C 3.595238 2.448781 3.626198 10.462108 1.555469 13 C 4.699194 3.474893 4.472072 11.876732 1.542523 14 C 3.052673 5.432981 7.086318 10.152026 2.572171 15 C 1.300090 4.923005 6.534171 8.898754 2.579136 16 C 5.544995 4.371502 4.769029 12.974201 2.584728 17 C 5.536628 3.756600 4.790364 12.281380 2.561159 18 C 1.385153 6.022120 7.786959 6.883014 4.476414 19 C 6.880076 5.300934 5.333125 14.277368 3.879280 20 C 6.874154 4.791662 5.348518 13.640539 3.859031 21 C 6.071735 2.209496 1.328148 12.278974 3.633385 22 C 2.321416 6.534196 8.006606 7.792517 4.860434 23 C 7.429896 5.449927 5.580464 14.556482 4.346109 24 C 2.464546 6.722073 8.616118 5.408919 5.583835 25 C 6.411836 1.326968 1.359084 11.713734 4.165302 26 C 3.758834 7.883752 9.661218 4.843265 6.870211 27 C 2.843989 6.541587 8.618277 4.844026 5.651848 28 C 4.896413 8.738509 10.580492 3.518798 7.971457 29 C 4.232252 7.544286 9.633524 3.518949 6.944319 30 C 5.093012 8.592656 10.574026 2.595936 8.010780 31 C 6.490431 9.720773 11.705129 1.164516 9.329724 32 H 3.335644 5.005773 6.149148 10.970596 2.149264 33 H 2.968403 2.749477 4.169361 9.488153 2.168209 34 H 4.087213 3.319520 3.931690 11.155343 2.198927 35 H 2.835090 5.341509 7.232439 9.379345 2.853728 36 H 4.090550 5.570324 7.055245 11.122233 2.787721 37 H 3.281250 6.433161 8.042278 10.192726 3.519002 38 H 3.805824 1.943883 4.081958 9.750422 1.947738 39 H 5.319156 3.592442 5.007122 11.589966 2.726087 40 H 7.606744 6.137194 5.892881 15.111506 4.740107 41 H 7.619243 5.362334 5.928737 14.056463 4.728938 42 H 6.427192 3.239001 2.155334 12.892496 4.038887 43 H 3.364692 7.402534 8.758950 7.761291 5.882739 44 H 7.114059 2.106050 2.154574 11.863584 5.001802 45 H 4.121907 8.284816 9.902413 5.642985 7.158271 46 H 2.464683 5.823823 7.985838 5.660257 4.879748 47 H 5.861762 9.675739 11.437236 3.502294 8.946367 48 H 4.859372 7.689962 9.841638 3.502637 7.271530 11 12 13 14 15 11 C 0.000000 12 C 2.561616 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090093 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830304 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488141 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852933 5.853291 20 C 4.771362 4.823557 2.447817 4.713563 6.207036 21 C 4.946235 2.546739 3.675934 6.176026 5.475386 22 C 3.934193 4.642793 6.244141 4.770297 2.452292 23 C 5.093997 5.107363 2.803639 5.200571 6.560047 24 C 4.962841 5.603368 7.088688 5.365095 3.598228 25 C 5.687612 3.498859 4.298899 6.632548 6.185607 26 C 6.198076 6.732850 8.383664 6.650025 4.749589 27 C 5.245443 5.865383 7.108888 5.409931 4.138223 28 C 7.392305 7.861876 9.489784 7.729402 5.999480 29 C 6.610728 7.130241 8.379822 6.687470 5.526620 30 C 7.577020 8.042862 9.495491 7.752642 6.331794 31 C 8.953958 9.365183 10.796287 9.062251 7.744840 32 H 1.093004 2.828097 2.648009 2.153412 2.110566 33 H 2.802470 1.091787 3.480904 4.169464 2.593204 34 H 2.786326 1.089031 2.834828 4.261543 3.163649 35 H 2.176744 4.218481 3.560803 1.090713 2.764721 36 H 2.180658 4.265683 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427818 2.752510 3.809886 3.776404 39 H 3.791603 3.890057 2.135245 3.685004 4.987908 40 H 5.161690 5.108048 3.433496 5.622500 6.488386 41 H 5.656748 5.729913 3.432546 5.424409 7.066554 42 H 5.137995 2.884323 3.975816 6.451921 5.663325 43 H 4.967850 5.528453 7.248791 5.805891 3.511715 44 H 6.536348 4.482859 5.100825 7.351648 7.021397 45 H 6.385706 6.901426 8.648675 6.959625 4.881136 46 H 4.594430 5.280453 6.270711 4.645674 3.732075 47 H 8.330912 8.756785 10.470238 8.705868 6.895191 48 H 7.071355 7.564982 8.629120 7.012086 6.154919 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681207 6.871165 0.000000 19 C 1.387753 2.791084 8.042883 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833182 4.349138 6.862211 4.599588 5.043268 22 C 6.704692 7.352604 1.374930 8.057040 8.617796 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956459 7.852172 1.474276 9.311255 9.223082 25 C 4.978983 4.408328 7.282286 5.663765 5.153872 26 C 9.169279 9.210815 2.517325 10.538457 10.578895 27 C 8.163101 7.639629 2.491490 9.469017 9.013862 28 C 10.367619 10.208167 3.789811 11.729842 11.589803 29 C 9.485660 8.809718 3.773640 10.775146 10.174491 30 C 10.517374 10.035917 4.287102 11.845259 11.413812 31 C 11.864761 11.255441 5.718506 13.178609 12.624199 32 H 2.750896 3.876254 4.322157 3.984879 4.845091 33 H 4.150763 4.513166 3.659590 5.485801 5.770650 34 H 2.899226 4.129367 4.836606 4.174887 5.123202 35 H 4.565015 3.869974 4.131132 5.585963 5.018165 36 H 3.362850 3.040206 5.372690 4.148725 3.879368 37 H 4.544100 4.663769 4.312592 5.509219 5.608113 38 H 4.045939 2.920626 4.973364 5.105835 4.245606 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688252 1.083000 3.416620 41 H 3.846384 2.168138 8.978577 3.405881 1.083820 42 H 3.758639 4.831680 7.139713 4.450828 5.403228 43 H 7.626686 8.394311 2.219661 8.967367 9.645776 44 H 5.869247 4.967891 7.983625 6.454361 5.624064 45 H 9.290064 9.599464 2.749767 10.661467 10.941710 46 H 7.407718 6.687117 2.681326 8.668628 8.049156 47 H 11.295243 11.234993 4.663497 12.666224 12.615506 48 H 9.825456 8.892459 4.640288 11.060867 10.224622 21 22 23 24 25 21 C 0.000000 22 C 6.943756 0.000000 23 C 5.130317 8.900370 0.000000 24 C 7.839744 2.544290 9.852855 0.000000 25 C 2.099300 7.726484 5.714982 7.955384 0.000000 26 C 8.875209 3.033595 11.155471 1.407358 9.061714 27 C 8.005683 3.787585 9.819174 1.406742 7.766037 28 C 9.906628 4.420054 12.263454 2.432184 9.877024 29 C 9.132780 4.971543 11.056235 2.432801 8.698138 30 C 10.030173 5.233262 12.225945 2.812983 9.717258 31 C 11.251755 6.640945 13.499036 4.244403 10.786657 32 H 4.990053 4.226806 4.861767 5.705606 6.084206 33 H 3.204176 3.880214 6.150010 4.680571 3.884507 34 H 2.654904 4.680623 5.113578 6.093692 4.152868 35 H 6.456107 4.891778 5.747514 4.941342 6.583141 36 H 6.208147 5.794538 4.340706 6.430786 6.653404 37 H 7.054754 4.628999 5.956887 5.383534 7.647210 38 H 3.701922 5.725671 5.151951 5.657158 3.169139 39 H 4.719682 7.344117 3.376254 7.485185 4.333128 40 H 5.114514 8.551392 2.165327 10.020865 6.413974 41 H 5.820794 9.491721 2.147166 9.899292 5.615329 42 H 1.080709 7.015497 5.214600 8.233757 3.158159 43 H 7.691478 1.079839 9.873628 2.951797 8.542239 44 H 3.144191 8.541937 6.317297 8.514267 1.081201 45 H 9.025893 2.735240 11.396496 2.167968 9.439447 46 H 7.414842 4.055580 8.920440 2.150531 7.071492 47 H 10.751788 5.077400 13.250597 3.414141 10.781657 48 H 9.458686 5.912895 11.210272 3.415039 8.798162 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431822 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831107 6.161355 8.101705 7.543626 8.420741 33 H 5.753174 5.001306 6.857115 6.237533 7.073137 34 H 7.118015 6.557184 8.337224 7.862461 8.673836 35 H 6.286994 4.730682 7.231959 5.922415 7.082219 36 H 7.731958 6.402591 8.796773 7.649105 8.767499 37 H 6.554478 5.575795 7.657476 6.834803 7.786517 38 H 6.978276 5.316464 7.832710 6.389601 7.582370 39 H 8.873345 7.093595 9.763112 8.171207 9.456936 40 H 11.189117 10.287404 12.429446 11.621078 12.635034 41 H 11.280729 9.560054 12.219483 10.643696 11.936060 42 H 9.201912 8.559922 10.313892 9.743560 10.567731 43 H 2.922727 4.331393 4.262083 5.333494 5.311482 44 H 9.617383 8.175325 10.319342 8.984180 10.033882 45 H 1.084337 3.409017 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402114 47 H 2.148083 3.878640 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391478 3.253423 0.000000 34 H 10.035027 2.624604 1.777895 0.000000 35 H 8.327139 3.063753 4.293679 4.776392 0.000000 36 H 10.051194 2.499673 4.737256 4.548962 1.775327 37 H 9.100380 2.477619 4.869488 4.902228 1.773601 38 H 8.749091 4.050800 2.623462 3.475720 3.515339 39 H 10.607597 4.338708 4.556629 4.591118 3.577914 40 H 13.995223 4.506993 6.160087 4.655281 6.451557 41 H 13.084063 5.825241 6.625252 6.122082 5.582204 42 H 11.835736 4.954641 3.585172 2.555093 6.888366 43 H 6.648645 5.159467 4.729096 5.471400 5.943884 44 H 11.004797 7.017026 4.781385 5.205469 7.182833 45 H 4.589039 6.864608 5.936801 7.126634 6.755694 46 H 4.603403 5.596528 4.538468 6.066226 3.864423 47 H 2.682276 8.978469 7.732659 9.167394 8.253976 48 H 2.681948 8.070718 6.738215 8.390437 6.131604 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018525 4.843076 0.000000 39 H 3.206394 4.744475 2.431738 0.000000 40 H 4.945112 6.147865 6.083876 4.957019 0.000000 41 H 4.553719 6.319083 4.792309 2.498937 4.304749 42 H 6.468392 7.230288 4.530651 5.379828 4.749978 43 H 6.824718 5.582045 6.726636 8.407058 9.393808 44 H 7.344635 8.397323 3.695712 4.728303 7.239859 45 H 8.044796 6.774676 7.494932 9.373512 11.223234 46 H 5.568699 4.953095 4.426496 6.084739 9.539640 47 H 9.784061 8.576048 8.855149 10.816787 13.327654 48 H 7.891457 7.240350 6.482518 8.147972 11.964905 41 42 43 44 45 41 H 0.000000 42 H 6.270205 0.000000 43 H 10.538551 7.691860 0.000000 44 H 5.900405 4.174195 9.359151 0.000000 45 H 11.714885 9.230616 2.256955 10.077157 0.000000 46 H 8.548092 8.031419 4.806121 7.457568 4.302994 47 H 13.267260 11.111943 4.707957 11.229796 2.452759 48 H 10.590143 10.157798 6.355349 8.966608 4.963666 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478137 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690225 0.0620590 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1370035512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000003 -0.000000 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 375. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1649 1448. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 375. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 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 0.000000743 -0.000003395 -0.000002397 2 9 0.000000482 -0.000002932 -0.000000759 3 9 0.000000004 0.000000869 -0.000000205 4 8 -0.000000319 0.000001614 0.000000736 5 7 -0.000000163 -0.000001160 0.000003138 6 7 0.000000251 -0.000000196 -0.000001670 7 7 -0.000000487 0.000000215 0.000004313 8 7 -0.000000656 -0.000001565 0.000006044 9 7 -0.000000391 0.000003542 -0.000000012 10 6 -0.000000069 0.000000007 -0.000000025 11 6 0.000000351 -0.000000662 -0.000001912 12 6 -0.000000042 -0.000001623 0.000001496 13 6 0.000000070 0.000000168 0.000000110 14 6 0.000000193 0.000001205 -0.000003134 15 6 0.000000209 -0.000001076 -0.000001756 16 6 0.000000182 -0.000001208 -0.000000601 17 6 -0.000000243 0.000001858 0.000000401 18 6 0.000000277 -0.000000969 -0.000001632 19 6 0.000000222 -0.000001073 -0.000000519 20 6 -0.000000239 0.000002137 0.000000287 21 6 -0.000000215 -0.000002319 0.000004379 22 6 0.000000587 -0.000002896 -0.000002161 23 6 -0.000000216 0.000000603 -0.000000122 24 6 0.000000109 -0.000000082 -0.000001315 25 6 -0.000000451 -0.000000060 0.000005621 26 6 0.000000283 -0.000000973 -0.000001474 27 6 -0.000000080 0.000001713 -0.000000747 28 6 0.000000233 0.000000044 -0.000001299 29 6 -0.000000200 0.000002669 -0.000000431 30 6 -0.000000143 0.000001797 -0.000000624 31 6 -0.000000474 0.000002691 -0.000000147 32 1 0.000000451 -0.000001642 -0.000002360 33 1 0.000000040 -0.000001697 0.000001556 34 1 0.000000281 -0.000002895 0.000001029 35 1 0.000000021 0.000002258 -0.000002769 36 1 0.000000175 0.000001547 -0.000003261 37 1 0.000000426 0.000000729 -0.000004571 38 1 -0.000000455 0.000001616 0.000001962 39 1 -0.000000471 0.000003012 0.000000674 40 1 0.000000363 -0.000002210 -0.000000895 41 1 -0.000000476 0.000003433 0.000000581 42 1 0.000000063 -0.000003656 0.000003859 43 1 0.000000683 -0.000003921 -0.000002318 44 1 -0.000000895 0.000001112 0.000006781 45 1 0.000000536 -0.000002354 -0.000001950 46 1 -0.000000252 0.000002389 -0.000000613 47 1 0.000000210 -0.000000723 -0.000001337 48 1 -0.000000508 0.000004060 0.000000047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006781 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000042 Search for a local minimum. Step number 139 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 139 DE= -1.77D-11 DEPred=-1.27D-11 R= 1.39D+00 Trust test= 1.39D+00 RLast= 2.25D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-2.62183845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.32726 0.67274 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004764 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 0.00000 2.57280 R4 2.54986 -0.00000 -0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 0.00000 0.00000 -0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 0.00000 0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 -0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 -0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 -0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 -0.00000 0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 -0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 -0.00000 0.00000 2.78598 R34 2.62589 -0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 0.00000 -0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 -0.00000 0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 0.00000 0.00000 -0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 -0.00000 2.04317 R43 2.62209 0.00000 0.00000 -0.00000 0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 0.00000 -0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 -0.00000 -0.00000 -0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 0.00000 -0.00000 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0.00000 -0.00000 0.00298 D79 0.00184 -0.00000 -0.00000 -0.00000 -0.00000 0.00184 D80 -3.13961 -0.00000 -0.00000 0.00000 -0.00000 -3.13961 D81 -0.00110 -0.00000 -0.00000 0.00000 -0.00000 -0.00110 D82 -3.14132 -0.00000 -0.00000 0.00000 -0.00000 -3.14132 D83 3.13295 0.00000 -0.00000 0.00000 -0.00000 3.13295 D84 -0.00728 0.00000 0.00000 0.00000 0.00000 -0.00728 D85 -0.00041 0.00000 -0.00000 -0.00000 -0.00000 -0.00041 D86 -3.14062 -0.00000 -0.00001 -0.00000 -0.00001 -3.14063 D87 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D88 -0.00011 -0.00000 -0.00000 -0.00000 -0.00000 -0.00011 D89 -3.09570 -0.00000 -0.00007 -0.00000 -0.00007 -3.09577 D90 0.04640 -0.00000 -0.00007 -0.00000 -0.00007 0.04633 D91 0.04701 -0.00000 -0.00008 -0.00000 -0.00008 0.04694 D92 -3.09407 -0.00000 -0.00008 -0.00000 -0.00008 -3.09415 D93 -3.14133 0.00000 0.00000 0.00000 0.00000 -3.14133 D94 0.00171 0.00000 0.00000 -0.00000 0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 0.00000 -0.00000 -3.14138 D119 3.13982 -0.00000 0.00000 -0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 -0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-2.902190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778961 2.571630 2 9 0 -3.577953 -1.141538 1.742134 3 9 0 -7.049223 -1.128226 -1.422034 4 8 0 -0.882561 0.275590 -1.278995 5 7 0 -2.123227 2.064600 0.713499 6 7 0 1.551769 -1.020309 0.239904 7 7 0 -1.800103 2.771370 -0.406070 8 7 0 -3.448401 3.818610 0.736230 9 7 0 8.669036 0.995231 -1.657407 10 6 0 -1.573942 -0.217076 -0.145678 11 6 0 -0.893069 -1.575053 0.259508 12 6 0 -1.444156 0.809580 1.015622 13 6 0 -3.058589 -0.466744 -0.481633 14 6 0 -0.817744 -2.545982 -0.933349 15 6 0 0.480080 -1.401027 0.869801 16 6 0 -3.987632 -0.912019 0.464216 17 6 0 -3.547643 -0.258106 -1.777351 18 6 0 2.666312 -0.991904 1.061875 19 6 0 -5.326999 -1.141931 0.182980 20 6 0 -4.884461 -0.474662 -2.111952 21 6 0 -3.106107 2.705552 1.374912 22 6 0 2.426610 -1.372701 2.361093 23 6 0 -5.751807 -0.913174 -1.120127 24 6 0 3.961479 -0.571614 0.496730 25 6 0 -2.626077 3.808182 -0.345797 26 6 0 5.140292 -0.573724 1.265531 27 6 0 4.034174 -0.154727 -0.844852 28 6 0 6.350454 -0.172432 0.718026 29 6 0 5.239578 0.248539 -1.403883 30 6 0 6.409266 0.242999 -0.624705 31 6 0 7.655323 0.657659 -1.194235 32 1 0 -1.532358 -2.017114 1.027979 33 1 0 -0.385851 1.023951 1.176978 34 1 0 -1.875803 0.421024 1.936867 35 1 0 -0.169072 -2.144313 -1.712798 36 1 0 -1.810877 -2.717461 -1.355360 37 1 0 -0.414377 -3.507619 -0.605150 38 1 0 -1.073541 1.232831 -1.346116 39 1 0 -2.850974 0.076236 -2.536224 40 1 0 -6.007231 -1.485312 0.952566 41 1 0 -5.250235 -0.309633 -3.118749 42 1 0 -3.528021 2.336153 2.298743 43 1 0 3.116161 -1.435534 3.189720 44 1 0 -2.627404 4.577372 -1.105626 45 1 0 5.118941 -0.893839 2.301319 46 1 0 3.130200 -0.150708 -1.441464 47 1 0 7.251159 -0.179595 1.321766 48 1 0 5.281573 0.568372 -2.439299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466809 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664947 4.289592 6.326047 0.000000 5 N 5.154157 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346535 8.760750 3.148392 4.821468 7 N 6.012492 4.804828 6.617574 2.798714 1.362852 8 N 7.242314 5.062775 6.488082 4.816394 2.198443 9 N 9.384058 12.888420 15.862790 9.586140 11.101247 10 C 3.910519 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741716 2.981236 6.412023 2.421942 1.458592 13 C 5.065701 2.381224 4.152959 2.433504 2.951431 14 C 3.921365 4.092606 6.409382 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047155 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310493 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282992 10.028958 4.436295 5.692387 19 C 6.574146 2.343101 2.354211 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043640 3.893275 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188229 5.935540 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662824 11.190488 5.228353 6.634777 25 C 7.157125 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749705 12.494588 6.593231 7.747529 27 C 5.000042 8.100048 11.141029 4.954588 6.728110 28 C 6.100674 10.028022 13.603115 7.517002 8.763995 29 C 6.319860 9.464596 12.365696 6.123473 7.873518 30 C 6.794617 10.356805 13.551639 7.321196 8.826804 31 C 8.221954 11.749291 14.814349 8.546849 10.061758 32 H 2.777720 2.336901 6.101515 3.316753 4.136232 33 H 3.335413 3.898494 7.469087 2.615066 2.077556 34 H 3.494959 2.318800 6.359769 3.368894 2.063781 35 H 4.400182 4.956064 6.960851 2.559918 5.236467 36 H 4.789078 3.898788 5.474521 3.134637 5.219755 37 H 3.803978 4.595246 7.095772 3.871166 5.975670 38 H 5.272428 4.631090 6.425662 0.978411 2.456765 39 H 6.527213 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409395 5.207377 2.604860 4.775328 5.486463 42 H 5.952770 3.522306 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235955 6.770066 44 H 8.088948 6.459041 7.225403 4.645413 3.142838 45 H 4.451577 8.718371 12.727235 7.085495 7.982640 46 H 4.934781 7.491085 10.226268 4.038611 6.095076 47 H 6.796705 10.879876 14.592096 8.551523 9.658443 48 H 7.142981 9.944816 12.488467 6.279219 8.185958 6 7 8 9 10 6 N 0.000000 7 N 5.101878 0.000000 8 N 6.975899 2.262398 0.000000 9 N 7.636601 10.692212 12.670171 0.000000 10 C 3.250219 3.008282 4.536311 10.424663 0.000000 11 C 2.507061 4.489666 5.987368 10.085374 1.572216 12 C 3.595247 2.448781 3.626198 10.462131 1.555470 13 C 4.699197 3.474893 4.472069 11.876742 1.542523 14 C 3.052669 5.432982 7.086316 10.152016 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544998 4.371502 4.769026 12.974210 2.584728 17 C 5.536630 3.756598 4.790360 12.281388 2.561159 18 C 1.385154 6.022123 7.786963 6.883015 4.476415 19 C 6.880078 5.300933 5.333121 14.277376 3.879280 20 C 6.874155 4.791661 5.348513 13.640545 3.859031 21 C 6.071745 2.209496 1.328148 12.279012 3.633384 22 C 2.321416 6.534189 8.006600 7.792517 4.860431 23 C 7.429897 5.449927 5.580459 14.556489 4.346108 24 C 2.464546 6.722085 8.616132 5.408919 5.583840 25 C 6.411846 1.326968 1.359084 11.713777 4.165302 26 C 3.758835 7.883716 9.661179 4.843265 6.870199 27 C 2.843988 6.541664 8.618362 4.844026 5.651876 28 C 4.896414 8.738486 10.580467 3.518798 7.971450 29 C 4.232251 7.544364 9.633611 3.518949 6.944345 30 C 5.093013 8.592684 10.574059 2.595936 8.010789 31 C 6.490432 9.720806 11.705169 1.164516 9.329735 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968414 2.749477 4.169362 9.488179 2.168208 34 H 4.087221 3.319520 3.931690 11.155364 2.198928 35 H 2.835087 5.341511 7.232439 9.379336 2.853728 36 H 4.090547 5.570326 7.055242 11.122225 2.787721 37 H 3.281243 6.433162 8.042277 10.192708 3.519002 38 H 3.805831 1.943884 4.081958 9.750443 1.947738 39 H 5.319158 3.592441 5.007118 11.589974 2.726087 40 H 7.606747 6.137194 5.892877 15.111514 4.740107 41 H 7.619243 5.362333 5.928731 14.056468 4.728937 42 H 6.427202 3.239001 2.155334 12.892532 4.038886 43 H 3.364692 7.402527 8.758944 7.761293 5.882736 44 H 7.114069 2.106050 2.154574 11.863631 5.001801 45 H 4.121910 8.284738 9.902324 5.642984 7.158246 46 H 2.464681 5.823957 7.985976 5.660257 4.879796 47 H 5.861764 9.675689 11.437179 3.502294 8.946351 48 H 4.859371 7.690082 9.841772 3.502637 7.271569 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830302 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952538 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642787 6.244138 4.770300 2.452292 23 C 5.093998 5.107363 2.803640 5.200570 6.560047 24 C 4.962841 5.603377 7.088691 5.365093 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198078 6.732825 8.383655 6.650042 4.749590 27 C 5.245442 5.865438 7.108908 5.409902 4.138223 28 C 7.392307 7.861860 9.489778 7.729414 5.999481 29 C 6.610727 7.130293 8.379842 6.687443 5.526620 30 C 7.577021 8.042881 9.495498 7.752635 6.331795 31 C 8.953958 9.365205 10.796295 9.062242 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163650 35 H 2.176745 4.218483 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890056 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622497 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663326 43 H 4.967850 5.528447 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385711 6.901369 8.648655 6.959660 4.881139 46 H 4.594426 5.280545 6.270746 4.645619 3.732075 47 H 8.330914 8.756751 10.470225 8.705890 6.895193 48 H 7.071353 7.565058 8.629150 7.012044 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681209 6.871165 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207003 2.430596 0.000000 21 C 3.833180 4.349135 6.862215 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852174 1.474276 9.311258 9.223084 25 C 4.978981 4.408325 7.282290 5.663762 5.153868 26 C 9.169271 9.210806 2.517325 10.538451 10.578888 27 C 8.163120 7.639646 2.491490 9.469033 9.013876 28 C 10.367614 10.208162 3.789811 11.729838 11.589798 29 C 9.485678 8.809735 3.773640 10.775161 10.174505 30 C 10.517381 10.035923 4.287102 11.845265 11.413817 31 C 11.864769 11.255448 5.718507 13.178616 12.624204 32 H 2.750897 3.876255 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659593 5.485802 5.770649 34 H 2.899228 4.129368 4.836609 4.174889 5.123203 35 H 4.565012 3.869972 4.131133 5.585960 5.018162 36 H 3.362846 3.040207 5.372690 4.148722 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045938 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672907 3.874106 2.149085 40 H 2.155442 3.874022 8.688254 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831677 7.139717 4.450825 5.403225 43 H 7.626684 8.394309 2.219661 8.967365 9.645774 44 H 5.869245 4.967887 7.983629 6.454358 5.624059 45 H 9.290045 9.599447 2.749768 10.661453 10.941696 46 H 7.407749 6.687148 2.681326 8.668654 8.049179 47 H 11.295231 11.234982 4.663497 12.666214 12.615496 48 H 9.825483 8.892486 4.640288 11.060890 10.224643 21 22 23 24 25 21 C 0.000000 22 C 6.943750 0.000000 23 C 5.130314 8.900368 0.000000 24 C 7.839757 2.544290 9.852857 0.000000 25 C 2.099300 7.726477 5.714978 7.955398 0.000000 26 C 8.875174 3.033594 11.155465 1.407359 9.061675 27 C 8.005759 3.787587 9.819187 1.406742 7.766122 28 C 9.906606 4.420053 12.263450 2.432184 9.876999 29 C 9.132857 4.971544 11.056249 2.432801 8.698226 30 C 10.030203 5.233262 12.225951 2.812984 9.717291 31 C 11.251789 6.640946 13.499042 4.244404 10.786697 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880207 6.150010 4.680581 3.884507 34 H 2.654903 4.680617 5.113580 6.093700 4.152868 35 H 6.456106 4.891782 5.747511 4.941340 6.583142 36 H 6.208145 5.794540 4.340704 6.430784 6.653404 37 H 7.054753 4.629004 5.956886 5.383528 7.647210 38 H 3.701922 5.725666 5.151949 5.657166 3.169139 39 H 4.719679 7.344115 3.376254 7.485187 4.333125 40 H 5.114512 8.551392 2.165327 10.020868 6.413971 41 H 5.820791 9.491719 2.147166 9.899293 5.615324 42 H 1.080709 7.015491 5.214597 8.233770 3.158159 43 H 7.691472 1.079838 9.873626 2.951798 8.542232 44 H 3.144191 8.541930 6.317293 8.514281 1.081201 45 H 9.025811 2.735238 11.396483 2.167969 9.439360 46 H 7.414966 4.055582 8.920462 2.150531 7.071634 47 H 10.751737 5.077399 13.250588 3.414141 10.781600 48 H 9.458802 5.912897 11.210293 3.415039 8.798298 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831110 6.161353 8.101707 7.543624 8.420741 33 H 5.753143 5.001370 6.857096 6.237593 7.073158 34 H 7.117991 6.557232 8.337210 7.862507 8.673853 35 H 6.287013 4.730651 7.231973 5.922387 7.082213 36 H 7.731974 6.402566 8.796785 7.649080 8.767493 37 H 6.554505 5.575747 7.657493 6.834757 7.786503 38 H 6.978255 5.316515 7.832696 6.389651 7.582387 39 H 8.873337 7.093613 9.763106 8.171225 9.456942 40 H 11.189111 10.287419 12.429442 11.621093 12.635040 41 H 11.280722 9.560066 12.219478 10.643707 11.936064 42 H 9.201878 8.559993 10.313871 9.743632 10.567759 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617342 8.175414 10.319315 8.984273 10.033917 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391502 3.253422 0.000000 34 H 10.035047 2.624604 1.777895 0.000000 35 H 8.327131 3.063754 4.293681 4.776393 0.000000 36 H 10.051186 2.499672 4.737256 4.548962 1.775327 37 H 9.100364 2.477619 4.869489 4.902229 1.773601 38 H 8.749111 4.050800 2.623462 3.475720 3.515340 39 H 10.607604 4.338710 4.556628 4.591119 3.577913 40 H 13.995230 4.506993 6.160087 4.655283 6.451554 41 H 13.084068 5.825243 6.625251 6.122083 5.582201 42 H 11.835769 4.954638 3.585172 2.555093 6.888365 43 H 6.648647 5.159466 4.729089 5.471394 5.943888 44 H 11.004839 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864614 5.936733 7.126579 6.755731 46 H 4.603403 5.596523 4.538576 6.066305 3.864360 47 H 2.682276 8.978472 7.732620 9.167362 8.254000 48 H 2.681948 8.070714 6.738302 8.390505 6.131558 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206397 4.744477 2.431735 0.000000 40 H 4.945108 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379825 4.749976 43 H 6.824719 5.582050 6.726632 8.407055 9.393808 44 H 7.344635 8.397323 3.695712 4.728300 7.239856 45 H 8.044829 6.774734 7.494887 9.373495 11.223220 46 H 5.568651 4.953009 4.426590 6.084771 9.539664 47 H 9.784082 8.576083 8.855120 10.816775 13.327645 48 H 7.891418 7.240280 6.482594 8.148001 11.964927 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691854 0.000000 44 H 5.900400 4.174195 9.359144 0.000000 45 H 11.714873 9.230536 2.256949 10.077067 0.000000 46 H 8.548113 8.031533 4.806125 7.457716 4.302994 47 H 13.267250 11.111894 4.707955 11.229736 2.452758 48 H 10.590162 10.157906 6.355353 8.966754 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690228 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1366342632 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= 0.000000 -0.000002 0.000000 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 3454 3160. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2124. Iteration 1 A^-1*A deviation from orthogonality is 3.53D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.60D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000679 -0.000003398 -0.000002411 2 9 0.000000449 -0.000002915 -0.000000854 3 9 -0.000000087 0.000000854 -0.000000225 4 8 -0.000000258 0.000001583 0.000000654 5 7 -0.000000105 -0.000001367 0.000003234 6 7 0.000000155 -0.000000120 -0.000001508 7 7 -0.000000523 0.000000279 0.000004206 8 7 -0.000000391 -0.000001492 0.000005760 9 7 -0.000000454 0.000003532 0.000000032 10 6 -0.000000001 -0.000000063 0.000000088 11 6 0.000000286 -0.000000509 -0.000001831 12 6 0.000000030 -0.000001611 0.000001465 13 6 -0.000000027 0.000000178 0.000000017 14 6 0.000000208 0.000001130 -0.000003180 15 6 0.000000366 -0.000001117 -0.000001879 16 6 0.000000215 -0.000001253 -0.000000398 17 6 -0.000000281 0.000001862 0.000000355 18 6 0.000000287 -0.000001061 -0.000001676 19 6 0.000000193 -0.000001062 -0.000000536 20 6 -0.000000291 0.000002117 0.000000302 21 6 -0.000000233 -0.000002321 0.000004344 22 6 0.000000596 -0.000002862 -0.000002144 23 6 -0.000000059 0.000000642 -0.000000149 24 6 0.000000133 -0.000000102 -0.000001334 25 6 -0.000000718 0.000000072 0.000005822 26 6 0.000000324 -0.000000971 -0.000001514 27 6 -0.000000111 0.000001753 -0.000000777 28 6 0.000000150 -0.000000044 -0.000001199 29 6 -0.000000297 0.000002679 -0.000000397 30 6 -0.000000180 0.000001775 -0.000000591 31 6 -0.000000282 0.000002756 -0.000000277 32 1 0.000000461 -0.000001643 -0.000002360 33 1 0.000000033 -0.000001676 0.000001579 34 1 0.000000244 -0.000002933 0.000001021 35 1 0.000000028 0.000002283 -0.000002764 36 1 0.000000161 0.000001548 -0.000003265 37 1 0.000000414 0.000000737 -0.000004567 38 1 -0.000000429 0.000001656 0.000001982 39 1 -0.000000449 0.000002996 0.000000708 40 1 0.000000369 -0.000002212 -0.000000879 41 1 -0.000000486 0.000003428 0.000000589 42 1 0.000000013 -0.000003685 0.000003926 43 1 0.000000746 -0.000003886 -0.000002329 44 1 -0.000000877 0.000001059 0.000006803 45 1 0.000000506 -0.000002391 -0.000001931 46 1 -0.000000231 0.000002415 -0.000000597 47 1 0.000000231 -0.000000735 -0.000001339 48 1 -0.000000506 0.000004092 0.000000023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006803 RMS 0.000001850 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 0.000000019 Search for a local minimum. Step number 140 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 140 DE= -4.82D-11 DEPred=-2.90D-11 R= 1.66D+00 Trust test= 1.66D+00 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-7.12937771D-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: 0.62374 0.37626 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 0.00000 3.33794 R2 3.25755 0.00000 0.00000 -0.00000 0.00000 3.25755 R3 2.57280 -0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 0.00000 2.67590 R6 1.84893 0.00000 0.00000 -0.00000 0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 -0.00000 2.04669 R32 2.59824 0.00000 -0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 -0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 -0.00000 0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 0.00000 0.00000 0.00000 0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R43 2.62209 0.00000 -0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 -0.00000 -0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 -0.00000 -0.00000 0.00000 -0.00000 1.87548 A3 2.10133 0.00000 -0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 -0.00000 -0.00000 0.00000 -0.00000 1.90669 A5 2.27502 0.00000 0.00000 -0.00000 0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 0.00000 -0.00000 -0.00000 -0.00000 1.79293 A8 1.79311 0.00000 0.00000 -0.00000 0.00000 1.79311 A9 1.87060 -0.00000 0.00000 0.00000 0.00000 1.87060 A10 1.90409 -0.00000 0.00000 -0.00000 0.00000 1.90409 A11 1.93043 0.00000 -0.00000 -0.00000 -0.00000 1.93043 A12 1.91936 0.00000 -0.00000 0.00000 -0.00000 1.91936 A13 1.91043 -0.00000 -0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 -0.00000 -0.00000 0.00000 -0.00000 1.92809 A15 1.94566 -0.00000 -0.00000 0.00000 -0.00000 1.94566 A16 1.97983 0.00000 0.00000 -0.00000 0.00000 1.97983 A17 1.85171 0.00000 0.00000 -0.00000 0.00000 1.85171 A18 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 -0.00000 -0.00000 1.89466 A20 1.86900 -0.00000 -0.00000 0.00000 0.00000 1.86900 A21 1.95457 -0.00000 0.00000 -0.00000 -0.00000 1.95457 A22 1.88910 0.00000 0.00000 0.00000 0.00000 1.88910 A23 1.87306 0.00000 0.00000 0.00000 0.00000 1.87306 A24 1.89739 0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 0.00000 -0.00000 0.00000 -0.00000 1.94228 A26 1.90629 -0.00000 0.00000 -0.00000 0.00000 1.90629 A27 2.14551 -0.00000 -0.00000 0.00000 -0.00000 2.14550 A28 2.11001 0.00000 0.00000 -0.00000 -0.00000 2.11001 A29 2.02766 0.00000 0.00000 -0.00000 0.00000 2.02766 A30 1.92887 0.00000 -0.00000 0.00000 -0.00000 1.92887 A31 1.93231 0.00000 0.00000 0.00000 0.00000 1.93231 A32 1.91783 0.00000 -0.00000 -0.00000 -0.00000 1.91783 A33 1.89901 -0.00000 0.00000 -0.00000 0.00000 1.89901 A34 1.89551 -0.00000 0.00000 -0.00000 0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 0.00000 1.88943 A36 1.97868 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.980053D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571634 2 9 0 -3.577953 -1.141531 1.742137 3 9 0 -7.049223 -1.128227 -1.422030 4 8 0 -0.882561 0.275582 -1.278997 5 7 0 -2.123224 2.064602 0.713490 6 7 0 1.551768 -1.020310 0.239907 7 7 0 -1.800099 2.771367 -0.406081 8 7 0 -3.448395 3.818613 0.736216 9 7 0 8.669030 0.995245 -1.657404 10 6 0 -1.573941 -0.217078 -0.145679 11 6 0 -0.893069 -1.575054 0.259512 12 6 0 -1.444154 0.809582 1.015618 13 6 0 -3.058589 -0.466746 -0.481633 14 6 0 -0.817745 -2.545988 -0.933341 15 6 0 0.480079 -1.401028 0.869805 16 6 0 -3.987632 -0.912016 0.464219 17 6 0 -3.547643 -0.258113 -1.777351 18 6 0 2.666311 -0.991906 1.061878 19 6 0 -5.326999 -1.141927 0.182984 20 6 0 -4.884461 -0.474668 -2.111951 21 6 0 -3.106103 2.705557 1.374901 22 6 0 2.426610 -1.372704 2.361096 23 6 0 -5.751807 -0.913175 -1.120124 24 6 0 3.961477 -0.571614 0.496732 25 6 0 -2.626071 3.808180 -0.345812 26 6 0 5.140297 -0.573755 1.265523 27 6 0 4.034165 -0.154694 -0.844841 28 6 0 6.350458 -0.172459 0.718018 29 6 0 5.239568 0.248576 -1.403870 30 6 0 6.409262 0.243006 -0.624703 31 6 0 7.655318 0.657670 -1.194232 32 1 0 -1.532360 -2.017112 1.027985 33 1 0 -0.385849 1.023952 1.176973 34 1 0 -1.875801 0.421029 1.936864 35 1 0 -0.169073 -2.144322 -1.712791 36 1 0 -1.810879 -2.717467 -1.355352 37 1 0 -0.414380 -3.507624 -0.605139 38 1 0 -1.073538 1.232824 -1.346122 39 1 0 -2.850973 0.076226 -2.536225 40 1 0 -6.007232 -1.485305 0.952571 41 1 0 -5.250235 -0.309642 -3.118748 42 1 0 -3.528017 2.336162 2.298734 43 1 0 3.116162 -1.435534 3.189723 44 1 0 -2.627397 4.577367 -1.105644 45 1 0 5.118952 -0.893899 2.301302 46 1 0 3.130186 -0.150651 -1.441444 47 1 0 7.251168 -0.179646 1.321750 48 1 0 5.281557 0.568436 -2.439279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466811 0.000000 3 F 8.799381 4.697004 0.000000 4 O 4.664949 4.289592 6.326047 0.000000 5 N 5.154162 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346533 8.760749 3.148390 4.821465 7 N 6.012497 4.804828 6.617575 2.798714 1.362852 8 N 7.242319 5.062775 6.488083 4.816394 2.198443 9 N 9.384058 12.888416 15.862787 9.586135 11.101234 10 C 3.910522 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741721 2.981236 6.412023 2.421942 1.458592 13 C 5.065703 2.381224 4.152959 2.433504 2.951431 14 C 3.921363 4.092607 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310495 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343101 2.354211 4.888738 4.563710 20 C 7.453145 4.123792 2.364176 4.155947 4.696322 21 C 6.043646 3.893275 6.170002 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188231 5.935542 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662822 11.190487 5.228352 6.634772 25 C 7.157130 5.455754 6.714957 4.048446 2.101200 26 C 4.722809 8.749709 12.494590 6.593236 7.747541 27 C 5.000042 8.100040 11.141024 4.954576 6.728083 28 C 6.100675 10.028023 13.603116 7.517005 8.764002 29 C 6.319860 9.464588 12.365691 6.123462 7.873492 30 C 6.794617 10.356802 13.551637 7.321191 8.826794 31 C 8.221954 11.749287 14.814346 8.546844 10.061746 32 H 2.777719 2.336901 6.101514 3.316753 4.136232 33 H 3.335418 3.898494 7.469087 2.615066 2.077556 34 H 3.494964 2.318799 6.359769 3.368894 2.063781 35 H 4.400180 4.956065 6.960852 2.559917 5.236467 36 H 4.789076 3.898790 5.474521 3.134637 5.219755 37 H 3.803974 4.595247 7.095772 3.871166 5.975670 38 H 5.272431 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344144 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952775 3.522306 6.184252 4.903528 2.135459 43 H 2.455541 6.855152 11.166815 6.235957 6.770069 44 H 8.088953 6.459041 7.225404 4.645413 3.142838 45 H 4.451578 8.718379 12.727239 7.085505 7.982668 46 H 4.934780 7.491072 10.226261 4.038589 6.095031 47 H 6.796706 10.879881 14.592098 8.551530 9.658460 48 H 7.142981 9.944805 12.488459 6.279201 8.185918 6 7 8 9 10 6 N 0.000000 7 N 5.101875 0.000000 8 N 6.975896 2.262398 0.000000 9 N 7.636601 10.692197 12.670154 0.000000 10 C 3.250217 3.008282 4.536311 10.424658 0.000000 11 C 2.507061 4.489665 5.987368 10.085373 1.572216 12 C 3.595244 2.448780 3.626198 10.462122 1.555470 13 C 4.699195 3.474893 4.472069 11.876737 1.542523 14 C 3.052670 5.432981 7.086316 10.152019 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769026 12.974206 2.584728 17 C 5.536629 3.756599 4.790361 12.281384 2.561159 18 C 1.385153 6.022122 7.786962 6.883015 4.476415 19 C 6.880077 5.300933 5.333121 14.277372 3.879280 20 C 6.874155 4.791662 5.348514 13.640541 3.859031 21 C 6.071742 2.209496 1.328148 12.278998 3.633384 22 C 2.321416 6.534192 8.006603 7.792517 4.860432 23 C 7.429897 5.449927 5.580459 14.556485 4.346108 24 C 2.464546 6.722080 8.616127 5.408919 5.583838 25 C 6.411842 1.326968 1.359084 11.713760 4.165302 26 C 3.758835 7.883730 9.661194 4.843265 6.870204 27 C 2.843988 6.541635 8.618330 4.844026 5.651865 28 C 4.896414 8.738494 10.580477 3.518798 7.971453 29 C 4.232251 7.544334 9.633578 3.518949 6.944335 30 C 5.093012 8.592672 10.574047 2.595936 8.010785 31 C 6.490432 9.720793 11.705154 1.164516 9.329731 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968410 2.749477 4.169362 9.488168 2.168208 34 H 4.087218 3.319520 3.931690 11.155355 2.198928 35 H 2.835088 5.341510 7.232439 9.379339 2.853728 36 H 4.090548 5.570326 7.055243 11.122228 2.787721 37 H 3.281245 6.433162 8.042277 10.192714 3.519002 38 H 3.805829 1.943883 4.081957 9.750435 1.947738 39 H 5.319157 3.592441 5.007119 11.589969 2.726087 40 H 7.606746 6.137194 5.892877 15.111510 4.740107 41 H 7.619243 5.362334 5.928732 14.056464 4.728937 42 H 6.427198 3.239001 2.155334 12.892518 4.038886 43 H 3.364692 7.402529 8.758947 7.761293 5.882737 44 H 7.114065 2.106050 2.154574 11.863613 5.001801 45 H 4.121909 8.284767 9.902358 5.642984 7.158255 46 H 2.464681 5.823906 7.985924 5.660257 4.879778 47 H 5.861763 9.675707 11.437201 3.502294 8.946357 48 H 4.859371 7.690036 9.841721 3.502637 7.271554 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488142 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642790 6.244139 4.770299 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603373 7.088690 5.365094 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198078 6.732835 8.383658 6.650035 4.749590 27 C 5.245442 5.865417 7.108900 5.409913 4.138223 28 C 7.392306 7.861866 9.489780 7.729409 5.999481 29 C 6.610727 7.130273 8.379834 6.687453 5.526620 30 C 7.577020 8.042873 9.495495 7.752637 6.331794 31 C 8.953958 9.365196 10.796291 9.062245 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169464 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451920 5.663325 43 H 4.967850 5.528449 7.248789 5.805892 3.511715 44 H 6.536347 4.482859 5.100823 7.351648 7.021397 45 H 6.385709 6.901391 8.648662 6.959647 4.881138 46 H 4.594427 5.280510 6.270732 4.645640 3.732075 47 H 8.330913 8.756764 10.470229 8.705882 6.895192 48 H 7.071354 7.565028 8.629138 7.012059 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349136 6.862214 4.599585 5.043265 22 C 6.704691 7.352602 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852173 1.474276 9.311256 9.223083 25 C 4.978981 4.408326 7.282289 5.663763 5.153869 26 C 9.169274 9.210809 2.517325 10.538453 10.578890 27 C 8.163113 7.639639 2.491490 9.469026 9.013870 28 C 10.367616 10.208163 3.789811 11.729840 11.589800 29 C 9.485671 8.809728 3.773640 10.775155 10.174499 30 C 10.517378 10.035920 4.287102 11.845262 11.413814 31 C 11.864765 11.255444 5.718507 13.178613 12.624201 32 H 2.750896 3.876255 4.322157 3.984880 4.845091 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565013 3.869973 4.131132 5.585961 5.018163 36 H 3.362847 3.040206 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045938 2.920624 4.973365 5.105834 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831678 7.139716 4.450825 5.403225 43 H 7.626685 8.394309 2.219661 8.967366 9.645775 44 H 5.869245 4.967888 7.983627 6.454359 5.624060 45 H 9.290053 9.599453 2.749768 10.661458 10.941702 46 H 7.407736 6.687135 2.681326 8.668643 8.049170 47 H 11.295236 11.234986 4.663498 12.666218 12.615500 48 H 9.825472 8.892475 4.640288 11.060881 10.224634 21 22 23 24 25 21 C 0.000000 22 C 6.943753 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839752 2.544290 9.852856 0.000000 25 C 2.099300 7.726480 5.714979 7.955393 0.000000 26 C 8.875188 3.033594 11.155467 1.407359 9.061690 27 C 8.005730 3.787586 9.819182 1.406742 7.766090 28 C 9.906614 4.420054 12.263451 2.432184 9.877008 29 C 9.132828 4.971544 11.056243 2.432801 8.698192 30 C 10.030192 5.233262 12.225948 2.812984 9.717278 31 C 11.251776 6.640946 13.499039 4.244403 10.786681 32 H 4.990052 4.226806 4.861767 5.705606 6.084205 33 H 3.204177 3.880210 6.150010 4.680577 3.884507 34 H 2.654903 4.680619 5.113580 6.093697 4.152868 35 H 6.456106 4.891781 5.747512 4.941341 6.583141 36 H 6.208145 5.794539 4.340704 6.430785 6.653404 37 H 7.054753 4.629002 5.956887 5.383531 7.647210 38 H 3.701922 5.725668 5.151949 5.657163 3.169139 39 H 4.719680 7.344116 3.376254 7.485186 4.333125 40 H 5.114512 8.551392 2.165327 10.020867 6.413972 41 H 5.820791 9.491720 2.147166 9.899292 5.615325 42 H 1.080709 7.015494 5.214597 8.233765 3.158159 43 H 7.691475 1.079839 9.873627 2.951798 8.542235 44 H 3.144191 8.541933 6.317294 8.514276 1.081201 45 H 9.025842 2.735239 11.396488 2.167968 9.439393 46 H 7.414919 4.055582 8.920453 2.150531 7.071580 47 H 10.751757 5.077399 13.250591 3.414141 10.781622 48 H 9.458758 5.912897 11.210284 3.415039 8.798246 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459364 2.459096 1.431420 32 H 6.831109 6.161354 8.101706 7.543624 8.420741 33 H 5.753155 5.001346 6.857103 6.237570 7.073150 34 H 7.118000 6.557213 8.337215 7.862489 8.673846 35 H 6.287006 4.730663 7.231968 5.922397 7.082215 36 H 7.731968 6.402575 8.796780 7.649089 8.767495 37 H 6.554494 5.575765 7.657487 6.834774 7.786508 38 H 6.978263 5.316496 7.832701 6.389632 7.582380 39 H 8.873340 7.093606 9.763108 8.171217 9.456939 40 H 11.189113 10.287413 12.429444 11.621087 12.635038 41 H 11.280724 9.560061 12.219479 10.643702 11.936062 42 H 9.201891 8.559966 10.313879 9.743605 10.567748 43 H 2.922727 4.331395 4.262084 5.333496 5.311483 44 H 9.617357 8.175380 10.319325 8.984238 10.033903 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391492 3.253422 0.000000 34 H 10.035039 2.624604 1.777895 0.000000 35 H 8.327133 3.063753 4.293680 4.776393 0.000000 36 H 10.051189 2.499672 4.737256 4.548962 1.775327 37 H 9.100370 2.477619 4.869489 4.902229 1.773601 38 H 8.749103 4.050800 2.623462 3.475720 3.515340 39 H 10.607600 4.338709 4.556628 4.591119 3.577913 40 H 13.995227 4.506993 6.160087 4.655283 6.451555 41 H 13.084065 5.825242 6.625251 6.122083 5.582201 42 H 11.835756 4.954639 3.585173 2.555093 6.888365 43 H 6.648647 5.159467 4.729092 5.471396 5.943887 44 H 11.004822 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864612 5.936759 7.126600 6.755717 46 H 4.603403 5.596525 4.538535 6.066275 3.864383 47 H 2.682276 8.978471 7.732634 9.167374 8.253991 48 H 2.681948 8.070715 6.738269 8.390479 6.131575 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744476 2.431736 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792307 2.498937 4.304749 42 H 6.468390 7.230286 4.530650 5.379826 4.749976 43 H 6.824718 5.582048 6.726634 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044817 6.774712 7.494904 9.373501 11.223226 46 H 5.568669 4.953041 4.426555 6.084758 9.539655 47 H 9.784074 8.576069 8.855131 10.816779 13.327648 48 H 7.891432 7.240306 6.482565 8.147989 11.964918 41 42 43 44 45 41 H 0.000000 42 H 6.270202 0.000000 43 H 10.538550 7.691856 0.000000 44 H 5.900401 4.174195 9.359147 0.000000 45 H 11.714877 9.230567 2.256952 10.077101 0.000000 46 H 8.548104 8.031490 4.806124 7.457660 4.302994 47 H 13.267253 11.111913 4.707957 11.229758 2.452758 48 H 10.590154 10.157865 6.355352 8.966698 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620589 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1368206866 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.chk" B after Tr= -0.000000 0.000001 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 3.64D-15 for 1349 325. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3248 502. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 3 cycles NFock= 3 Conv=0.63D-08 -V/T= 2.0078 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000697 -0.000003393 -0.000002402 2 9 0.000000454 -0.000002926 -0.000000804 3 9 -0.000000082 0.000000856 -0.000000225 4 8 -0.000000266 0.000001587 0.000000669 5 7 -0.000000231 -0.000001227 0.000003290 6 7 0.000000210 -0.000000099 -0.000001520 7 7 -0.000000499 0.000000248 0.000004208 8 7 -0.000000504 -0.000001560 0.000005966 9 7 -0.000000514 0.000003505 0.000000059 10 6 -0.000000040 -0.000000053 0.000000063 11 6 0.000000267 -0.000000528 -0.000001881 12 6 0.000000036 -0.000001626 0.000001482 13 6 -0.000000019 0.000000173 0.000000019 14 6 0.000000205 0.000001137 -0.000003179 15 6 0.000000332 -0.000001133 -0.000001852 16 6 0.000000212 -0.000001234 -0.000000499 17 6 -0.000000247 0.000001860 0.000000402 18 6 0.000000328 -0.000001060 -0.000001661 19 6 0.000000192 -0.000001068 -0.000000526 20 6 -0.000000286 0.000002122 0.000000292 21 6 -0.000000183 -0.000002395 0.000004338 22 6 0.000000600 -0.000002851 -0.000002173 23 6 -0.000000076 0.000000632 -0.000000127 24 6 0.000000164 -0.000000103 -0.000001301 25 6 -0.000000575 0.000000046 0.000005667 26 6 0.000000209 -0.000000975 -0.000001516 27 6 -0.000000154 0.000001709 -0.000000711 28 6 0.000000117 -0.000000074 -0.000001048 29 6 -0.000000403 0.000002663 -0.000000489 30 6 -0.000000226 0.000001762 -0.000000585 31 6 -0.000000023 0.000002846 -0.000000392 32 1 0.000000463 -0.000001643 -0.000002355 33 1 0.000000036 -0.000001676 0.000001579 34 1 0.000000254 -0.000002924 0.000001015 35 1 0.000000024 0.000002280 -0.000002759 36 1 0.000000171 0.000001550 -0.000003259 37 1 0.000000415 0.000000740 -0.000004568 38 1 -0.000000428 0.000001641 0.000001979 39 1 -0.000000456 0.000002999 0.000000704 40 1 0.000000371 -0.000002213 -0.000000884 41 1 -0.000000489 0.000003431 0.000000584 42 1 0.000000040 -0.000003653 0.000003861 43 1 0.000000728 -0.000003887 -0.000002346 44 1 -0.000000890 0.000001105 0.000006778 45 1 0.000000513 -0.000002355 -0.000001951 46 1 -0.000000219 0.000002395 -0.000000607 47 1 0.000000263 -0.000000707 -0.000001325 48 1 -0.000000486 0.000004077 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006778 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000029 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 1.10D-10 DEPred=-6.98D-12 R=-1.57D+01 Trust test=-1.57D+01 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.30534708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.43554 0.56446 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 -0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 0.00000 0.00000 -0.00000 0.00000 2.57280 R4 2.54986 0.00000 -0.00000 0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 -0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 -0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 -0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 -0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 0.00000 2.64669 R26 2.06115 0.00000 -0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 0.00000 2.62247 R30 2.63611 0.00000 -0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 0.00000 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-3.14075 -0.00000 -0.00000 -0.00000 -0.00000 -3.14075 D115 3.14018 0.00000 0.00000 -0.00000 0.00000 3.14018 D116 -0.00069 0.00000 -0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 0.00000 0.00000 -0.00000 0.00000 -0.00014 D118 -3.14138 0.00000 -0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 0.00000 0.00000 0.00000 0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 0.00000 -0.00142 D121 0.00058 0.00000 -0.00000 0.00000 -0.00000 0.00058 D122 -3.14136 0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 0.00000 -0.00000 0.00000 -0.00000 3.14145 D124 -0.00049 0.00000 0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.487157D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571632 2 9 0 -3.577953 -1.141535 1.742135 3 9 0 -7.049223 -1.128226 -1.422032 4 8 0 -0.882561 0.275586 -1.278996 5 7 0 -2.123225 2.064601 0.713495 6 7 0 1.551768 -1.020310 0.239905 7 7 0 -1.800101 2.771368 -0.406075 8 7 0 -3.448397 3.818611 0.736224 9 7 0 8.669033 0.995239 -1.657405 10 6 0 -1.573941 -0.217077 -0.145678 11 6 0 -0.893069 -1.575054 0.259510 12 6 0 -1.444155 0.809581 1.015620 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545985 -0.933345 15 6 0 0.480079 -1.401028 0.869803 16 6 0 -3.987632 -0.912018 0.464217 17 6 0 -3.547643 -0.258109 -1.777350 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326999 -1.141929 0.182982 20 6 0 -4.884461 -0.474664 -2.111951 21 6 0 -3.106105 2.705554 1.374907 22 6 0 2.426610 -1.372703 2.361094 23 6 0 -5.751807 -0.913174 -1.120126 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626074 3.808181 -0.345804 26 6 0 5.140294 -0.573738 1.265527 27 6 0 4.034170 -0.154713 -0.844847 28 6 0 6.350455 -0.172443 0.718022 29 6 0 5.239574 0.248555 -1.403877 30 6 0 6.409264 0.243003 -0.624704 31 6 0 7.655321 0.657664 -1.194233 32 1 0 -1.532359 -2.017113 1.027981 33 1 0 -0.385850 1.023951 1.176976 34 1 0 -1.875802 0.421026 1.936866 35 1 0 -0.169073 -2.144317 -1.712795 36 1 0 -1.810878 -2.717463 -1.355356 37 1 0 -0.414379 -3.507621 -0.605145 38 1 0 -1.073540 1.232827 -1.346119 39 1 0 -2.850974 0.076231 -2.536224 40 1 0 -6.007231 -1.485308 0.952568 41 1 0 -5.250235 -0.309637 -3.118748 42 1 0 -3.528019 2.336157 2.298739 43 1 0 3.116161 -1.435535 3.189721 44 1 0 -2.627401 4.577370 -1.105634 45 1 0 5.118946 -0.893866 2.301312 46 1 0 3.130194 -0.150683 -1.441455 47 1 0 7.251163 -0.179617 1.321759 48 1 0 5.281566 0.568401 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154159 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148391 4.821466 7 N 6.012495 4.804828 6.617574 2.798714 1.362852 8 N 7.242316 5.062775 6.488083 4.816394 2.198443 9 N 9.384058 12.888418 15.862789 9.586138 11.101240 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741718 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092606 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343101 2.354211 4.888738 4.563710 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043643 3.893275 6.170002 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188230 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190487 5.228352 6.634774 25 C 7.157127 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749707 12.494589 6.593233 7.747534 27 C 5.000042 8.100044 11.141027 4.954583 6.728098 28 C 6.100674 10.028022 13.603115 7.517003 8.763997 29 C 6.319860 9.464593 12.365694 6.123468 7.873506 30 C 6.794617 10.356803 13.551638 7.321194 8.826799 31 C 8.221954 11.749290 14.814348 8.546847 10.061752 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615066 2.077556 34 H 3.494961 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898789 5.474521 3.134637 5.219755 37 H 3.803976 4.595246 7.095772 3.871166 5.975670 38 H 5.272429 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952773 3.522306 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235956 6.770068 44 H 8.088950 6.459041 7.225403 4.645413 3.142838 45 H 4.451578 8.718375 12.727236 7.085499 7.982651 46 H 4.934780 7.491079 10.226265 4.038601 6.095056 47 H 6.796706 10.879878 14.592097 8.551526 9.658449 48 H 7.142981 9.944811 12.488464 6.279211 8.185939 6 7 8 9 10 6 N 0.000000 7 N 5.101876 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692204 12.670162 0.000000 10 C 3.250218 3.008282 4.536311 10.424661 0.000000 11 C 2.507061 4.489665 5.987368 10.085374 1.572216 12 C 3.595245 2.448781 3.626198 10.462127 1.555470 13 C 4.699196 3.474893 4.472069 11.876740 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923005 6.534172 8.898755 2.579136 16 C 5.544997 4.371502 4.769026 12.974208 2.584728 17 C 5.536630 3.756599 4.790360 12.281386 2.561159 18 C 1.385153 6.022122 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333121 14.277374 3.879280 20 C 6.874155 4.791661 5.348513 13.640543 3.859031 21 C 6.071744 2.209496 1.328148 12.279005 3.633384 22 C 2.321416 6.534190 8.006601 7.792517 4.860431 23 C 7.429897 5.449927 5.580459 14.556487 4.346108 24 C 2.464546 6.722082 8.616130 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713769 4.165302 26 C 3.758835 7.883722 9.661185 4.843265 6.870201 27 C 2.843988 6.541651 8.618347 4.844026 5.651871 28 C 4.896414 8.738489 10.580471 3.518798 7.971451 29 C 4.232251 7.544350 9.633596 3.518949 6.944341 30 C 5.093013 8.592678 10.574053 2.595936 8.010787 31 C 6.490432 9.720799 11.705161 1.164516 9.329733 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968412 2.749477 4.169362 9.488173 2.168208 34 H 4.087219 3.319520 3.931690 11.155360 2.198928 35 H 2.835088 5.341510 7.232439 9.379338 2.853728 36 H 4.090548 5.570326 7.055242 11.122227 2.787721 37 H 3.281244 6.433162 8.042277 10.192711 3.519002 38 H 3.805830 1.943884 4.081957 9.750439 1.947738 39 H 5.319157 3.592441 5.007118 11.589972 2.726087 40 H 7.606746 6.137194 5.892877 15.111512 4.740107 41 H 7.619243 5.362333 5.928732 14.056466 4.728937 42 H 6.427200 3.239001 2.155334 12.892525 4.038886 43 H 3.364692 7.402528 8.758946 7.761293 5.882737 44 H 7.114067 2.106050 2.154574 11.863622 5.001801 45 H 4.121910 8.284751 9.902338 5.642984 7.158250 46 H 2.464681 5.823934 7.985953 5.660257 4.879788 47 H 5.861763 9.675696 11.437188 3.502294 8.946353 48 H 4.859371 7.690061 9.841749 3.502637 7.271562 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398578 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642788 6.244139 4.770300 2.452292 23 C 5.093997 5.107363 2.803640 5.200570 6.560047 24 C 4.962841 5.603375 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298897 6.632548 6.185608 26 C 6.198078 6.732829 8.383656 6.650039 4.749590 27 C 5.245442 5.865428 7.108904 5.409907 4.138223 28 C 7.392307 7.861862 9.489779 7.729412 5.999481 29 C 6.610727 7.130283 8.379838 6.687448 5.526620 30 C 7.577020 8.042877 9.495497 7.752636 6.331795 31 C 8.953958 9.365201 10.796293 9.062244 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163650 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890056 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451920 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536347 4.482859 5.100823 7.351648 7.021397 45 H 6.385710 6.901378 8.648658 6.959655 4.881138 46 H 4.594427 5.280529 6.270740 4.645628 3.732075 47 H 8.330914 8.756756 10.470226 8.705886 6.895193 48 H 7.071353 7.565044 8.629144 7.012051 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349136 6.862214 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956462 7.852174 1.474276 9.311257 9.223083 25 C 4.978981 4.408325 7.282289 5.663762 5.153868 26 C 9.169272 9.210807 2.517325 10.538452 10.578889 27 C 8.163117 7.639643 2.491490 9.469030 9.013873 28 C 10.367615 10.208162 3.789811 11.729839 11.589799 29 C 9.485675 8.809732 3.773640 10.775158 10.174502 30 C 10.517380 10.035921 4.287102 11.845264 11.413816 31 C 11.864767 11.255446 5.718507 13.178615 12.624203 32 H 2.750897 3.876255 4.322156 3.984880 4.845092 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565012 3.869973 4.131133 5.585961 5.018163 36 H 3.362847 3.040207 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831677 7.139717 4.450825 5.403225 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869245 4.967887 7.983628 6.454358 5.624059 45 H 9.290048 9.599450 2.749768 10.661455 10.941698 46 H 7.407743 6.687142 2.681326 8.668649 8.049175 47 H 11.295233 11.234983 4.663498 12.666215 12.615498 48 H 9.825478 8.892481 4.640288 11.060886 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839755 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955395 0.000000 26 C 8.875179 3.033594 11.155465 1.407359 9.061681 27 C 8.005746 3.787587 9.819185 1.406742 7.766107 28 C 9.906609 4.420053 12.263451 2.432184 9.877002 29 C 9.132844 4.971544 11.056246 2.432801 8.698210 30 C 10.030197 5.233262 12.225949 2.812984 9.717284 31 C 11.251783 6.640946 13.499040 4.244404 10.786689 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880209 6.150010 4.680579 3.884507 34 H 2.654903 4.680618 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653403 37 H 7.054753 4.629003 5.956887 5.383530 7.647210 38 H 3.701922 5.725667 5.151949 5.657164 3.169139 39 H 4.719679 7.344115 3.376254 7.485187 4.333125 40 H 5.114512 8.551392 2.165327 10.020868 6.413972 41 H 5.820791 9.491719 2.147166 9.899292 5.615325 42 H 1.080709 7.015492 5.214597 8.233767 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317293 8.514278 1.081201 45 H 9.025824 2.735239 11.396485 2.167969 9.439374 46 H 7.414945 4.055582 8.920458 2.150531 7.071610 47 H 10.751745 5.077399 13.250589 3.414141 10.781609 48 H 9.458781 5.912897 11.210289 3.415039 8.798274 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753148 5.001359 6.857099 6.237582 7.073154 34 H 7.117995 6.557223 8.337212 7.862498 8.673849 35 H 6.287010 4.730656 7.231971 5.922392 7.082214 36 H 7.731971 6.402570 8.796783 7.649085 8.767494 37 H 6.554500 5.575755 7.657491 6.834765 7.786506 38 H 6.978259 5.316506 7.832698 6.389642 7.582384 39 H 8.873338 7.093610 9.763107 8.171222 9.456941 40 H 11.189112 10.287416 12.429443 11.621090 12.635039 41 H 11.280723 9.560063 12.219478 10.643705 11.936063 42 H 9.201883 8.559981 10.313873 9.743620 10.567753 43 H 2.922726 4.331396 4.262083 5.333496 5.311484 44 H 9.617348 8.175398 10.319319 8.984257 10.033910 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391497 3.253422 0.000000 34 H 10.035043 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293680 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100367 2.477619 4.869489 4.902229 1.773601 38 H 8.749107 4.050800 2.623462 3.475720 3.515340 39 H 10.607602 4.338709 4.556628 4.591119 3.577913 40 H 13.995228 4.506993 6.160087 4.655283 6.451554 41 H 13.084067 5.825242 6.625251 6.122083 5.582201 42 H 11.835762 4.954639 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729090 5.471395 5.943887 44 H 11.004831 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936744 7.126588 6.755725 46 H 4.603403 5.596524 4.538558 6.066292 3.864370 47 H 2.682276 8.978472 7.732625 9.167367 8.253996 48 H 2.681948 8.070714 6.738287 8.390493 6.131565 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206397 4.744477 2.431735 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468390 7.230286 4.530650 5.379826 4.749976 43 H 6.824719 5.582049 6.726633 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044824 6.774724 7.494894 9.373497 11.223223 46 H 5.568659 4.953023 4.426575 6.084765 9.539660 47 H 9.784079 8.576077 8.855125 10.816776 13.327646 48 H 7.891425 7.240292 6.482581 8.147995 11.964923 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691855 0.000000 44 H 5.900400 4.174195 9.359145 0.000000 45 H 11.714875 9.230549 2.256950 10.077082 0.000000 46 H 8.548109 8.031514 4.806125 7.457691 4.302994 47 H 13.267251 11.111901 4.707956 11.229745 2.452758 48 H 10.590158 10.157887 6.355352 8.966729 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367272451 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 2688. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3283 570. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1111. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2431 662. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 4 cycles NFock= 4 Conv=0.88D-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 0.000000679 -0.000003395 -0.000002423 2 9 0.000000458 -0.000002922 -0.000000807 3 9 -0.000000064 0.000000859 -0.000000218 4 8 -0.000000265 0.000001578 0.000000655 5 7 -0.000000199 -0.000001302 0.000003292 6 7 0.000000163 -0.000000117 -0.000001516 7 7 -0.000000467 0.000000257 0.000004165 8 7 -0.000000447 -0.000001574 0.000005910 9 7 -0.000000444 0.000003526 0.000000027 10 6 -0.000000001 -0.000000056 0.000000084 11 6 0.000000284 -0.000000517 -0.000001869 12 6 0.000000045 -0.000001633 0.000001473 13 6 0.000000001 0.000000183 0.000000012 14 6 0.000000214 0.000001133 -0.000003191 15 6 0.000000342 -0.000001126 -0.000001856 16 6 0.000000189 -0.000001249 -0.000000442 17 6 -0.000000282 0.000001865 0.000000354 18 6 0.000000320 -0.000001057 -0.000001676 19 6 0.000000175 -0.000001066 -0.000000544 20 6 -0.000000298 0.000002115 0.000000308 21 6 -0.000000227 -0.000002297 0.000004314 22 6 0.000000593 -0.000002864 -0.000002131 23 6 -0.000000074 0.000000637 -0.000000147 24 6 0.000000157 -0.000000098 -0.000001309 25 6 -0.000000663 0.000000057 0.000005764 26 6 0.000000291 -0.000000965 -0.000001511 27 6 -0.000000123 0.000001733 -0.000000765 28 6 0.000000144 -0.000000027 -0.000001207 29 6 -0.000000251 0.000002675 -0.000000402 30 6 -0.000000159 0.000001789 -0.000000616 31 6 -0.000000334 0.000002745 -0.000000251 32 1 0.000000459 -0.000001644 -0.000002351 33 1 0.000000034 -0.000001674 0.000001581 34 1 0.000000247 -0.000002927 0.000001016 35 1 0.000000018 0.000002278 -0.000002751 36 1 0.000000169 0.000001550 -0.000003258 37 1 0.000000412 0.000000742 -0.000004567 38 1 -0.000000426 0.000001653 0.000001980 39 1 -0.000000447 0.000002997 0.000000707 40 1 0.000000374 -0.000002211 -0.000000882 41 1 -0.000000486 0.000003429 0.000000589 42 1 0.000000031 -0.000003671 0.000003886 43 1 0.000000740 -0.000003885 -0.000002340 44 1 -0.000000880 0.000001093 0.000006774 45 1 0.000000508 -0.000002382 -0.000001943 46 1 -0.000000237 0.000002410 -0.000000603 47 1 0.000000235 -0.000000732 -0.000001333 48 1 -0.000000508 0.000004086 0.000000018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006774 RMS 0.000001850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000007 Search for a local minimum. Step number 142 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 142 DE= -6.64D-11 DEPred=-5.49D-12 R= 1.21D+01 Trust test= 1.21D+01 RLast= 3.22D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-4.37233948D-14. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.87914 0.12086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 -0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 -0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 -0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 -0.00000 0.00000 0.00000 2.56830 R15 2.20062 -0.00000 0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 -0.00000 0.00000 0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 0.00000 0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 -0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 -0.00000 -0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 0.00000 0.00000 0.00000 2.59824 R33 2.78598 0.00000 0.00000 0.00000 0.00000 2.78598 R34 2.62589 -0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 -0.00000 -0.00000 -0.00000 -0.00000 2.04657 R36 2.62413 -0.00000 -0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 -0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 0.00000 0.00000 0.00000 0.00000 2.04060 R40 2.65952 0.00000 0.00000 0.00000 0.00000 2.65952 R41 2.65836 0.00000 0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 0.00000 -0.00000 0.00000 0.00000 2.62209 R44 2.04910 0.00000 0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 -0.00000 0.00000 0.00000 2.62402 R46 2.04678 0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 -0.00000 -0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 -0.00000 -0.00000 0.00000 0.00000 2.04913 R49 2.65593 -0.00000 -0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 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D116 -0.00069 -0.00000 0.00000 -0.00000 -0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 0.00000 -0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 -0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000008 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.049294D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778962 2.571632 2 9 0 -3.577953 -1.141534 1.742136 3 9 0 -7.049223 -1.128226 -1.422032 4 8 0 -0.882561 0.275586 -1.278996 5 7 0 -2.123225 2.064601 0.713495 6 7 0 1.551768 -1.020310 0.239906 7 7 0 -1.800101 2.771368 -0.406075 8 7 0 -3.448398 3.818611 0.736223 9 7 0 8.669033 0.995239 -1.657405 10 6 0 -1.573941 -0.217077 -0.145678 11 6 0 -0.893069 -1.575054 0.259510 12 6 0 -1.444155 0.809581 1.015620 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545985 -0.933345 15 6 0 0.480079 -1.401028 0.869803 16 6 0 -3.987632 -0.912017 0.464217 17 6 0 -3.547643 -0.258109 -1.777351 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326999 -1.141929 0.182982 20 6 0 -4.884461 -0.474665 -2.111951 21 6 0 -3.106105 2.705554 1.374906 22 6 0 2.426610 -1.372703 2.361095 23 6 0 -5.751807 -0.913174 -1.120126 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626074 3.808181 -0.345805 26 6 0 5.140294 -0.573740 1.265527 27 6 0 4.034170 -0.154710 -0.844846 28 6 0 6.350456 -0.172445 0.718022 29 6 0 5.239573 0.248557 -1.403876 30 6 0 6.409264 0.243003 -0.624704 31 6 0 7.655321 0.657665 -1.194233 32 1 0 -1.532359 -2.017113 1.027982 33 1 0 -0.385850 1.023952 1.176975 34 1 0 -1.875802 0.421026 1.936865 35 1 0 -0.169073 -2.144317 -1.712794 36 1 0 -1.810878 -2.717464 -1.355356 37 1 0 -0.414379 -3.507621 -0.605145 38 1 0 -1.073539 1.232827 -1.346119 39 1 0 -2.850973 0.076231 -2.536224 40 1 0 -6.007231 -1.485308 0.952568 41 1 0 -5.250235 -0.309638 -3.118749 42 1 0 -3.528019 2.336157 2.298739 43 1 0 3.116161 -1.435534 3.189722 44 1 0 -2.627401 4.577369 -1.105635 45 1 0 5.118947 -0.893870 2.301311 46 1 0 3.130193 -0.150679 -1.441454 47 1 0 7.251163 -0.179620 1.321758 48 1 0 5.281565 0.568405 -2.439289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154159 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148391 4.821466 7 N 6.012495 4.804828 6.617574 2.798714 1.362852 8 N 7.242316 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888418 15.862789 9.586138 11.101240 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741718 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092606 6.409382 2.843403 5.066938 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270368 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696322 21 C 6.043643 3.893274 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188230 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190487 5.228352 6.634774 25 C 7.157128 5.455753 6.714956 4.048446 2.101200 26 C 4.722808 8.749707 12.494589 6.593234 7.747535 27 C 5.000042 8.100043 11.141027 4.954582 6.728097 28 C 6.100675 10.028022 13.603115 7.517003 8.763998 29 C 6.319860 9.464592 12.365694 6.123467 7.873505 30 C 6.794617 10.356803 13.551638 7.321193 8.826798 31 C 8.221954 11.749289 14.814348 8.546847 10.061752 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615066 2.077556 34 H 3.494961 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898789 5.474521 3.134637 5.219755 37 H 3.803976 4.595247 7.095772 3.871166 5.975670 38 H 5.272429 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878648 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952773 3.522305 6.184251 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235956 6.770068 44 H 8.088950 6.459040 7.225402 4.645413 3.142838 45 H 4.451578 8.718375 12.727237 7.085500 7.982654 46 H 4.934780 7.491078 10.226264 4.038600 6.095053 47 H 6.796706 10.879878 14.592097 8.551526 9.658451 48 H 7.142981 9.944810 12.488463 6.279210 8.185937 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692204 12.670162 0.000000 10 C 3.250218 3.008282 4.536311 10.424660 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595245 2.448781 3.626198 10.462126 1.555470 13 C 4.699196 3.474892 4.472069 11.876739 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769025 12.974208 2.584728 17 C 5.536630 3.756599 4.790360 12.281386 2.561159 18 C 1.385153 6.022122 7.786963 6.883015 4.476415 19 C 6.880078 5.300933 5.333120 14.277374 3.879280 20 C 6.874155 4.791661 5.348513 13.640543 3.859031 21 C 6.071744 2.209496 1.328148 12.279005 3.633384 22 C 2.321416 6.534191 8.006601 7.792517 4.860431 23 C 7.429897 5.449927 5.580458 14.556487 4.346108 24 C 2.464546 6.722082 8.616130 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713769 4.165302 26 C 3.758835 7.883723 9.661187 4.843265 6.870201 27 C 2.843988 6.541649 8.618346 4.844026 5.651870 28 C 4.896414 8.738490 10.580472 3.518798 7.971451 29 C 4.232251 7.544349 9.633595 3.518949 6.944340 30 C 5.093013 8.592678 10.574053 2.595936 8.010787 31 C 6.490432 9.720799 11.705161 1.164516 9.329733 32 H 3.335644 5.005773 6.149146 10.970595 2.149264 33 H 2.968411 2.749477 4.169363 9.488173 2.168208 34 H 4.087219 3.319520 3.931690 11.155359 2.198928 35 H 2.835088 5.341511 7.232439 9.379338 2.853728 36 H 4.090548 5.570326 7.055242 11.122227 2.787721 37 H 3.281244 6.433162 8.042277 10.192711 3.519002 38 H 3.805830 1.943884 4.081958 9.750439 1.947738 39 H 5.319157 3.592441 5.007119 11.589971 2.726087 40 H 7.606746 6.137194 5.892876 15.111512 4.740107 41 H 7.619243 5.362333 5.928731 14.056466 4.728937 42 H 6.427200 3.239001 2.155334 12.892525 4.038886 43 H 3.364692 7.402528 8.758946 7.761293 5.882737 44 H 7.114067 2.106050 2.154574 11.863622 5.001801 45 H 4.121910 8.284753 9.902341 5.642984 7.158250 46 H 2.464681 5.823931 7.985950 5.660257 4.879787 47 H 5.861763 9.675698 11.437190 3.502294 8.946354 48 H 4.859371 7.690059 9.841746 3.502637 7.271561 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642788 6.244139 4.770300 2.452292 23 C 5.093997 5.107364 2.803640 5.200570 6.560047 24 C 4.962841 5.603375 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732830 8.383656 6.650039 4.749590 27 C 5.245442 5.865427 7.108904 5.409908 4.138223 28 C 7.392307 7.861863 9.489779 7.729411 5.999481 29 C 6.610727 7.130282 8.379838 6.687449 5.526620 30 C 7.577020 8.042876 9.495496 7.752636 6.331795 31 C 8.953958 9.365200 10.796293 9.062244 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100822 7.351648 7.021397 45 H 6.385710 6.901380 8.648658 6.959654 4.881138 46 H 4.594427 5.280527 6.270739 4.645630 3.732075 47 H 8.330914 8.756757 10.470227 8.705886 6.895193 48 H 7.071353 7.565042 8.629144 7.012052 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349135 6.862214 4.599585 5.043264 22 C 6.704691 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311257 9.223083 25 C 4.978980 4.408325 7.282289 5.663762 5.153868 26 C 9.169273 9.210808 2.517325 10.538452 10.578889 27 C 8.163116 7.639643 2.491490 9.469029 9.013873 28 C 10.367615 10.208162 3.789811 11.729839 11.589799 29 C 9.485675 8.809731 3.773640 10.775158 10.174502 30 C 10.517380 10.035921 4.287102 11.845264 11.413815 31 C 11.864767 11.255446 5.718507 13.178615 12.624203 32 H 2.750897 3.876255 4.322157 3.984880 4.845092 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565013 3.869972 4.131133 5.585961 5.018162 36 H 3.362847 3.040206 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758636 4.831677 7.139717 4.450824 5.403225 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869244 4.967887 7.983628 6.454358 5.624059 45 H 9.290049 9.599450 2.749768 10.661455 10.941699 46 H 7.407742 6.687141 2.681326 8.668648 8.049174 47 H 11.295234 11.234984 4.663498 12.666216 12.615498 48 H 9.825478 8.892480 4.640288 11.060885 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130313 8.900369 0.000000 24 C 7.839755 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955395 0.000000 26 C 8.875181 3.033594 11.155466 1.407359 9.061683 27 C 8.005744 3.787587 9.819184 1.406742 7.766106 28 C 9.906610 4.420053 12.263451 2.432184 9.877004 29 C 9.132842 4.971544 11.056246 2.432801 8.698209 30 C 10.030197 5.233262 12.225949 2.812984 9.717284 31 C 11.251782 6.640946 13.499040 4.244404 10.786689 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880209 6.150010 4.680579 3.884507 34 H 2.654903 4.680618 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653403 37 H 7.054753 4.629003 5.956887 5.383530 7.647210 38 H 3.701922 5.725667 5.151949 5.657164 3.169139 39 H 4.719680 7.344115 3.376254 7.485187 4.333125 40 H 5.114511 8.551392 2.165327 10.020868 6.413971 41 H 5.820791 9.491719 2.147166 9.899292 5.615324 42 H 1.080709 7.015492 5.214597 8.233767 3.158159 43 H 7.691474 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317293 8.514279 1.081201 45 H 9.025827 2.735239 11.396485 2.167969 9.439377 46 H 7.414942 4.055582 8.920458 2.150531 7.071607 47 H 10.751747 5.077399 13.250590 3.414141 10.781611 48 H 9.458779 5.912897 11.210288 3.415039 8.798272 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753149 5.001358 6.857099 6.237581 7.073153 34 H 7.117995 6.557222 8.337212 7.862497 8.673849 35 H 6.287009 4.730657 7.231970 5.922392 7.082214 36 H 7.731971 6.402571 8.796783 7.649085 8.767494 37 H 6.554500 5.575756 7.657490 6.834766 7.786506 38 H 6.978259 5.316505 7.832699 6.389641 7.582384 39 H 8.873338 7.093609 9.763107 8.171221 9.456941 40 H 11.189112 10.287416 12.429443 11.621090 12.635039 41 H 11.280723 9.560063 12.219478 10.643704 11.936063 42 H 9.201884 8.559979 10.313875 9.743618 10.567753 43 H 2.922726 4.331396 4.262083 5.333496 5.311484 44 H 9.617350 8.175397 10.319321 8.984255 10.033910 45 H 1.084337 3.409018 2.131636 3.879188 3.393960 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823754 0.000000 33 H 8.391496 3.253422 0.000000 34 H 10.035042 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293680 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100367 2.477619 4.869489 4.902229 1.773601 38 H 8.749107 4.050800 2.623462 3.475720 3.515340 39 H 10.607602 4.338709 4.556628 4.591119 3.577913 40 H 13.995228 4.506993 6.160087 4.655283 6.451554 41 H 13.084066 5.825242 6.625251 6.122083 5.582201 42 H 11.835762 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729091 5.471395 5.943887 44 H 11.004831 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936746 7.126589 6.755724 46 H 4.603403 5.596524 4.538555 6.066290 3.864372 47 H 2.682276 8.978472 7.732627 9.167368 8.253996 48 H 2.681948 8.070715 6.738285 8.390492 6.131566 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744477 2.431735 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379826 4.749975 43 H 6.824719 5.582049 6.726633 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044823 6.774723 7.494896 9.373498 11.223223 46 H 5.568660 4.953026 4.426572 6.084765 9.539659 47 H 9.784078 8.576076 8.855126 10.816777 13.327646 48 H 7.891425 7.240294 6.482579 8.147995 11.964922 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691855 0.000000 44 H 5.900400 4.174195 9.359146 0.000000 45 H 11.714875 9.230552 2.256950 10.077085 0.000000 46 H 8.548108 8.031511 4.806125 7.457688 4.302994 47 H 13.267252 11.111903 4.707956 11.229747 2.452758 48 H 10.590158 10.157885 6.355352 8.966726 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367422779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 1103. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1455 728. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1103. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 3289 2897. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 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 0.000000704 -0.000003396 -0.000002404 2 9 0.000000450 -0.000002928 -0.000000820 3 9 -0.000000107 0.000000852 -0.000000231 4 8 -0.000000266 0.000001602 0.000000659 5 7 -0.000000285 -0.000001217 0.000003303 6 7 0.000000217 -0.000000100 -0.000001538 7 7 -0.000000523 0.000000261 0.000004211 8 7 -0.000000523 -0.000001527 0.000005992 9 7 -0.000000418 0.000003541 0.000000020 10 6 -0.000000046 -0.000000058 0.000000086 11 6 0.000000244 -0.000000505 -0.000001885 12 6 0.000000032 -0.000001619 0.000001476 13 6 -0.000000053 0.000000163 0.000000006 14 6 0.000000209 0.000001130 -0.000003192 15 6 0.000000333 -0.000001136 -0.000001839 16 6 0.000000231 -0.000001226 -0.000000508 17 6 -0.000000232 0.000001863 0.000000433 18 6 0.000000312 -0.000001063 -0.000001640 19 6 0.000000207 -0.000001075 -0.000000510 20 6 -0.000000283 0.000002130 0.000000284 21 6 -0.000000129 -0.000002463 0.000004345 22 6 0.000000587 -0.000002860 -0.000002157 23 6 -0.000000061 0.000000634 -0.000000126 24 6 0.000000168 -0.000000099 -0.000001310 25 6 -0.000000519 0.000000033 0.000005615 26 6 0.000000261 -0.000000934 -0.000001505 27 6 -0.000000122 0.000001697 -0.000000762 28 6 0.000000123 -0.000000012 -0.000001155 29 6 -0.000000278 0.000002637 -0.000000429 30 6 -0.000000127 0.000001798 -0.000000639 31 6 -0.000000357 0.000002731 -0.000000245 32 1 0.000000468 -0.000001646 -0.000002351 33 1 0.000000034 -0.000001675 0.000001584 34 1 0.000000257 -0.000002926 0.000001006 35 1 0.000000023 0.000002282 -0.000002755 36 1 0.000000174 0.000001551 -0.000003256 37 1 0.000000416 0.000000736 -0.000004566 38 1 -0.000000417 0.000001636 0.000001979 39 1 -0.000000458 0.000002999 0.000000708 40 1 0.000000368 -0.000002216 -0.000000884 41 1 -0.000000494 0.000003433 0.000000580 42 1 0.000000033 -0.000003647 0.000003858 43 1 0.000000728 -0.000003884 -0.000002355 44 1 -0.000000893 0.000001107 0.000006783 45 1 0.000000506 -0.000002350 -0.000001943 46 1 -0.000000225 0.000002387 -0.000000609 47 1 0.000000234 -0.000000704 -0.000001324 48 1 -0.000000503 0.000004062 0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006783 RMS 0.000001849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000042 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 Trust test= 0.00D+00 RLast= 4.05D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-4.96538384D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.06028 0.93972 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 -0.00000 -0.00000 0.00000 -0.00000 3.25755 R3 2.57280 0.00000 -0.00000 0.00000 -0.00000 2.57280 R4 2.54986 0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 -0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 -0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 -0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 -0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 -0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 -0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 0.00000 -0.00000 0.00000 -0.00000 2.56830 R15 2.20062 0.00000 0.00000 -0.00000 0.00000 2.20062 R16 2.97106 0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 0.00000 -0.00000 0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 0.00000 2.91495 R19 2.90999 0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 -0.00000 -0.00000 0.00000 -0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 -0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 -0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 -0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 0.00000 0.00000 -0.00000 -0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 0.00000 2.06475 R28 2.06592 0.00000 0.00000 -0.00000 0.00000 2.06592 R29 2.62247 -0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 -0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59824 -0.00000 -0.00000 0.00000 0.00000 2.59824 R33 2.78598 -0.00000 -0.00000 0.00000 0.00000 2.78598 R34 2.62589 0.00000 0.00000 -0.00000 -0.00000 2.62589 R35 2.04657 0.00000 0.00000 -0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 -0.00000 -0.00000 2.62413 R37 2.04812 0.00000 0.00000 -0.00000 -0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 0.00000 2.04224 R39 2.04060 -0.00000 -0.00000 0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 -0.00000 0.00000 0.00000 2.65952 R41 2.65836 -0.00000 -0.00000 0.00000 0.00000 2.65836 R42 2.04317 0.00000 -0.00000 0.00000 -0.00000 2.04317 R43 2.62209 -0.00000 -0.00000 0.00000 -0.00000 2.62209 R44 2.04910 -0.00000 -0.00000 0.00000 0.00000 2.04910 R45 2.62402 0.00000 -0.00000 0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 -0.00000 0.00000 -0.00000 2.04678 R47 2.65839 0.00000 0.00000 -0.00000 -0.00000 2.65839 R48 2.04913 0.00000 -0.00000 -0.00000 -0.00000 2.04913 R49 2.65593 -0.00000 0.00000 -0.00000 -0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 -0.00000 0.00000 0.00000 1.55801 A2 1.87548 0.00000 0.00000 -0.00000 0.00000 1.87548 A3 2.10133 0.00000 0.00000 -0.00000 0.00000 2.10133 A4 1.90669 0.00000 -0.00000 0.00000 -0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 -0.00000 -0.00000 0.00000 0.00000 1.96251 A7 1.79293 -0.00000 0.00000 -0.00000 0.00000 1.79293 A8 1.79311 -0.00000 -0.00000 0.00000 0.00000 1.79311 A9 1.87060 0.00000 -0.00000 0.00000 -0.00000 1.87060 A10 1.90409 0.00000 -0.00000 0.00000 -0.00000 1.90409 A11 1.93043 -0.00000 0.00000 -0.00000 0.00000 1.93043 A12 1.91936 -0.00000 0.00000 -0.00000 -0.00000 1.91936 A13 1.91043 0.00000 0.00000 -0.00000 0.00000 1.91043 A14 1.92809 0.00000 -0.00000 -0.00000 -0.00000 1.92809 A15 1.94566 0.00000 -0.00000 0.00000 0.00000 1.94566 A16 1.97983 -0.00000 0.00000 -0.00000 -0.00000 1.97983 A17 1.85171 -0.00000 0.00000 -0.00000 0.00000 1.85171 A18 1.91841 0.00000 -0.00000 0.00000 0.00000 1.91841 A19 1.89466 -0.00000 -0.00000 0.00000 -0.00000 1.89466 A20 1.86900 0.00000 -0.00000 0.00000 -0.00000 1.86900 A21 1.95457 0.00000 0.00000 -0.00000 0.00000 1.95457 A22 1.88910 -0.00000 -0.00000 0.00000 -0.00000 1.88910 A23 1.87306 -0.00000 0.00000 -0.00000 -0.00000 1.87306 A24 1.89739 -0.00000 0.00000 -0.00000 -0.00000 1.89739 A25 1.94228 -0.00000 -0.00000 0.00000 0.00000 1.94228 A26 1.90629 0.00000 -0.00000 0.00000 0.00000 1.90629 A27 2.14551 0.00000 -0.00000 0.00000 -0.00000 2.14551 A28 2.11001 -0.00000 -0.00000 0.00000 0.00000 2.11001 A29 2.02766 0.00000 0.00000 -0.00000 -0.00000 2.02766 A30 1.92887 -0.00000 0.00000 0.00000 0.00000 1.92887 A31 1.93231 -0.00000 0.00000 -0.00000 -0.00000 1.93231 A32 1.91783 0.00000 0.00000 -0.00000 0.00000 1.91783 A33 1.89901 -0.00000 -0.00000 0.00000 -0.00000 1.89901 A34 1.89551 -0.00000 -0.00000 0.00000 -0.00000 1.89551 A35 1.88943 -0.00000 0.00000 -0.00000 -0.00000 1.88943 A36 1.97868 -0.00000 -0.00000 0.00000 -0.00000 1.97868 A37 2.10636 0.00000 -0.00000 0.00000 -0.00000 2.10636 A38 2.19751 -0.00000 0.00000 -0.00000 0.00000 2.19751 A39 2.08125 -0.00000 0.00000 -0.00000 -0.00000 2.08125 A40 2.04060 -0.00000 -0.00000 0.00000 0.00000 2.04060 A41 2.16133 0.00000 -0.00000 0.00000 -0.00000 2.16133 A42 2.13342 0.00000 0.00000 -0.00000 0.00000 2.13342 A43 2.05963 0.00000 0.00000 -0.00000 0.00000 2.05963 A44 2.09011 -0.00000 -0.00000 0.00000 -0.00000 2.09011 A45 1.99850 0.00000 0.00000 -0.00000 -0.00000 1.99850 A46 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A47 2.20724 -0.00000 -0.00000 0.00000 -0.00000 2.20724 A48 2.04635 -0.00000 -0.00000 0.00000 0.00000 2.04635 A49 2.11148 0.00000 0.00000 -0.00000 -0.00000 2.11148 A50 2.12536 0.00000 -0.00000 0.00000 0.00000 2.12536 A51 2.06720 -0.00000 -0.00000 0.00000 0.00000 2.06720 A52 2.12069 0.00000 0.00000 -0.00000 -0.00000 2.12069 A53 2.09529 0.00000 0.00000 -0.00000 0.00000 2.09529 A54 1.92913 -0.00000 -0.00000 0.00000 0.00000 1.92913 A55 2.14359 0.00000 0.00000 -0.00000 -0.00000 2.14359 A56 2.21045 -0.00000 -0.00000 0.00000 0.00000 2.21045 A57 1.92705 0.00000 0.00000 -0.00000 0.00000 1.92705 A58 2.10392 -0.00000 -0.00000 -0.00000 -0.00000 2.10392 A59 2.25221 -0.00000 -0.00000 0.00000 0.00000 2.25221 A60 2.06865 0.00000 0.00000 -0.00000 0.00000 2.06865 A61 2.08414 0.00000 -0.00000 0.00000 0.00000 2.08414 A62 2.13039 -0.00000 0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 -0.00000 -0.00000 0.00000 0.00000 2.12470 A64 2.08916 0.00000 0.00000 0.00000 0.00000 2.08916 A65 2.06932 0.00000 0.00000 -0.00000 -0.00000 2.06932 A66 2.00289 -0.00000 -0.00000 0.00000 0.00000 2.00289 A67 2.12317 0.00000 0.00000 -0.00000 -0.00000 2.12317 A68 2.15712 -0.00000 -0.00000 0.00000 0.00000 2.15712 A69 2.11127 0.00000 0.00000 -0.00000 0.00000 2.11127 A70 2.10106 0.00000 0.00000 0.00000 0.00000 2.10106 A71 2.07085 -0.00000 -0.00000 0.00000 -0.00000 2.07085 A72 2.11165 0.00000 0.00000 -0.00000 0.00000 2.11165 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-1.350618D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571632 2 9 0 -3.577953 -1.141534 1.742135 3 9 0 -7.049223 -1.128226 -1.422032 4 8 0 -0.882561 0.275586 -1.278996 5 7 0 -2.123225 2.064601 0.713495 6 7 0 1.551768 -1.020310 0.239906 7 7 0 -1.800101 2.771369 -0.406075 8 7 0 -3.448397 3.818611 0.736224 9 7 0 8.669033 0.995238 -1.657405 10 6 0 -1.573941 -0.217077 -0.145678 11 6 0 -0.893069 -1.575054 0.259510 12 6 0 -1.444155 0.809581 1.015620 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545985 -0.933345 15 6 0 0.480079 -1.401028 0.869803 16 6 0 -3.987632 -0.912017 0.464217 17 6 0 -3.547643 -0.258109 -1.777351 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326999 -1.141929 0.182982 20 6 0 -4.884461 -0.474664 -2.111951 21 6 0 -3.106105 2.705554 1.374907 22 6 0 2.426610 -1.372703 2.361094 23 6 0 -5.751807 -0.913174 -1.120126 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626074 3.808181 -0.345804 26 6 0 5.140294 -0.573738 1.265527 27 6 0 4.034170 -0.154712 -0.844847 28 6 0 6.350455 -0.172443 0.718022 29 6 0 5.239574 0.248555 -1.403877 30 6 0 6.409264 0.243003 -0.624704 31 6 0 7.655321 0.657664 -1.194233 32 1 0 -1.532359 -2.017113 1.027981 33 1 0 -0.385850 1.023951 1.176975 34 1 0 -1.875802 0.421026 1.936866 35 1 0 -0.169073 -2.144317 -1.712795 36 1 0 -1.810878 -2.717464 -1.355356 37 1 0 -0.414379 -3.507621 -0.605145 38 1 0 -1.073539 1.232827 -1.346119 39 1 0 -2.850974 0.076231 -2.536224 40 1 0 -6.007231 -1.485308 0.952568 41 1 0 -5.250235 -0.309637 -3.118748 42 1 0 -3.528018 2.336157 2.298739 43 1 0 3.116161 -1.435535 3.189721 44 1 0 -2.627401 4.577370 -1.105634 45 1 0 5.118946 -0.893866 2.301312 46 1 0 3.130194 -0.150683 -1.441455 47 1 0 7.251163 -0.179617 1.321759 48 1 0 5.281566 0.568401 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154159 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148391 4.821466 7 N 6.012495 4.804828 6.617574 2.798714 1.362852 8 N 7.242316 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888418 15.862789 9.586138 11.101240 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741718 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092606 6.409382 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043643 3.893274 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188230 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190487 5.228352 6.634774 25 C 7.157127 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749707 12.494589 6.593233 7.747534 27 C 5.000042 8.100044 11.141027 4.954582 6.728098 28 C 6.100675 10.028022 13.603115 7.517003 8.763997 29 C 6.319860 9.464593 12.365694 6.123468 7.873506 30 C 6.794617 10.356803 13.551638 7.321193 8.826799 31 C 8.221954 11.749289 14.814348 8.546847 10.061752 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615066 2.077556 34 H 3.494961 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898789 5.474521 3.134637 5.219755 37 H 3.803976 4.595247 7.095772 3.871166 5.975670 38 H 5.272429 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952772 3.522306 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235956 6.770068 44 H 8.088950 6.459041 7.225403 4.645413 3.142838 45 H 4.451578 8.718375 12.727236 7.085499 7.982652 46 H 4.934780 7.491079 10.226265 4.038601 6.095055 47 H 6.796706 10.879878 14.592097 8.551526 9.658449 48 H 7.142981 9.944811 12.488464 6.279210 8.185939 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692204 12.670162 0.000000 10 C 3.250218 3.008282 4.536311 10.424660 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595245 2.448781 3.626198 10.462126 1.555470 13 C 4.699196 3.474892 4.472069 11.876739 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769026 12.974208 2.584728 17 C 5.536630 3.756599 4.790360 12.281386 2.561159 18 C 1.385153 6.022122 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333121 14.277374 3.879280 20 C 6.874155 4.791661 5.348513 13.640543 3.859031 21 C 6.071744 2.209496 1.328148 12.279005 3.633384 22 C 2.321416 6.534190 8.006601 7.792517 4.860431 23 C 7.429897 5.449927 5.580458 14.556487 4.346108 24 C 2.464546 6.722082 8.616130 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713769 4.165302 26 C 3.758835 7.883722 9.661185 4.843265 6.870201 27 C 2.843988 6.541651 8.618347 4.844026 5.651871 28 C 4.896414 8.738489 10.580471 3.518798 7.971451 29 C 4.232251 7.544350 9.633596 3.518949 6.944340 30 C 5.093013 8.592678 10.574053 2.595936 8.010787 31 C 6.490432 9.720799 11.705161 1.164516 9.329733 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968411 2.749477 4.169363 9.488173 2.168208 34 H 4.087219 3.319520 3.931690 11.155359 2.198928 35 H 2.835088 5.341511 7.232439 9.379338 2.853728 36 H 4.090548 5.570326 7.055242 11.122227 2.787721 37 H 3.281244 6.433162 8.042277 10.192711 3.519002 38 H 3.805830 1.943884 4.081958 9.750439 1.947738 39 H 5.319157 3.592441 5.007119 11.589972 2.726087 40 H 7.606746 6.137194 5.892876 15.111512 4.740107 41 H 7.619243 5.362333 5.928732 14.056466 4.728937 42 H 6.427200 3.239001 2.155334 12.892525 4.038886 43 H 3.364692 7.402528 8.758946 7.761293 5.882737 44 H 7.114067 2.106050 2.154574 11.863622 5.001801 45 H 4.121910 8.284751 9.902338 5.642984 7.158250 46 H 2.464681 5.823934 7.985953 5.660257 4.879788 47 H 5.861763 9.675697 11.437188 3.502294 8.946353 48 H 4.859371 7.690061 9.841749 3.502637 7.271562 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642788 6.244139 4.770300 2.452292 23 C 5.093998 5.107363 2.803640 5.200570 6.560047 24 C 4.962841 5.603375 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732829 8.383656 6.650039 4.749590 27 C 5.245442 5.865428 7.108904 5.409907 4.138223 28 C 7.392307 7.861862 9.489779 7.729412 5.999481 29 C 6.610727 7.130283 8.379838 6.687448 5.526620 30 C 7.577020 8.042876 9.495496 7.752636 6.331795 31 C 8.953958 9.365200 10.796293 9.062244 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385710 6.901378 8.648658 6.959655 4.881139 46 H 4.594427 5.280529 6.270740 4.645629 3.732075 47 H 8.330914 8.756756 10.470226 8.705886 6.895193 48 H 7.071353 7.565044 8.629144 7.012051 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349136 6.862214 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311257 9.223083 25 C 4.978981 4.408325 7.282289 5.663762 5.153868 26 C 9.169272 9.210807 2.517325 10.538452 10.578889 27 C 8.163116 7.639643 2.491490 9.469030 9.013873 28 C 10.367615 10.208162 3.789811 11.729839 11.589799 29 C 9.485675 8.809732 3.773640 10.775158 10.174502 30 C 10.517380 10.035921 4.287102 11.845264 11.413815 31 C 11.864767 11.255446 5.718507 13.178615 12.624203 32 H 2.750897 3.876255 4.322157 3.984880 4.845092 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585961 5.018163 36 H 3.362847 3.040207 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831677 7.139716 4.450825 5.403225 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869245 4.967887 7.983628 6.454358 5.624059 45 H 9.290049 9.599450 2.749768 10.661455 10.941698 46 H 7.407743 6.687142 2.681326 8.668649 8.049175 47 H 11.295233 11.234983 4.663498 12.666215 12.615498 48 H 9.825478 8.892481 4.640288 11.060886 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839755 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955395 0.000000 26 C 8.875179 3.033594 11.155465 1.407359 9.061681 27 C 8.005745 3.787587 9.819185 1.406742 7.766107 28 C 9.906609 4.420053 12.263451 2.432184 9.877002 29 C 9.132844 4.971544 11.056246 2.432801 8.698210 30 C 10.030197 5.233262 12.225949 2.812984 9.717284 31 C 11.251783 6.640946 13.499040 4.244404 10.786689 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880209 6.150010 4.680579 3.884507 34 H 2.654903 4.680618 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653403 37 H 7.054753 4.629003 5.956887 5.383530 7.647210 38 H 3.701922 5.725667 5.151949 5.657164 3.169139 39 H 4.719680 7.344115 3.376254 7.485187 4.333125 40 H 5.114512 8.551392 2.165327 10.020868 6.413971 41 H 5.820791 9.491719 2.147166 9.899292 5.615324 42 H 1.080709 7.015492 5.214597 8.233767 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317293 8.514278 1.081201 45 H 9.025824 2.735239 11.396485 2.167969 9.439375 46 H 7.414944 4.055582 8.920458 2.150531 7.071610 47 H 10.751745 5.077399 13.250589 3.414141 10.781609 48 H 9.458781 5.912897 11.210289 3.415039 8.798274 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753148 5.001359 6.857099 6.237582 7.073154 34 H 7.117995 6.557223 8.337211 7.862498 8.673849 35 H 6.287010 4.730656 7.231971 5.922392 7.082214 36 H 7.731971 6.402570 8.796783 7.649085 8.767494 37 H 6.554501 5.575755 7.657491 6.834765 7.786506 38 H 6.978259 5.316506 7.832698 6.389642 7.582384 39 H 8.873338 7.093610 9.763107 8.171221 9.456941 40 H 11.189112 10.287416 12.429443 11.621090 12.635039 41 H 11.280723 9.560063 12.219478 10.643705 11.936063 42 H 9.201883 8.559980 10.313873 9.743619 10.567753 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617349 8.175399 10.319319 8.984257 10.033910 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391497 3.253422 0.000000 34 H 10.035042 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293680 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100367 2.477619 4.869489 4.902229 1.773601 38 H 8.749107 4.050800 2.623462 3.475720 3.515340 39 H 10.607602 4.338709 4.556628 4.591119 3.577913 40 H 13.995228 4.506993 6.160087 4.655283 6.451554 41 H 13.084067 5.825242 6.625251 6.122083 5.582201 42 H 11.835762 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729090 5.471395 5.943887 44 H 11.004831 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936744 7.126588 6.755725 46 H 4.603403 5.596524 4.538557 6.066291 3.864371 47 H 2.682276 8.978472 7.732625 9.167366 8.253996 48 H 2.681948 8.070714 6.738286 8.390493 6.131566 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744477 2.431735 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379826 4.749975 43 H 6.824719 5.582049 6.726633 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044824 6.774724 7.494895 9.373497 11.223223 46 H 5.568659 4.953024 4.426574 6.084765 9.539660 47 H 9.784079 8.576077 8.855125 10.816776 13.327646 48 H 7.891425 7.240292 6.482581 8.147995 11.964923 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691855 0.000000 44 H 5.900400 4.174195 9.359145 0.000000 45 H 11.714875 9.230549 2.256950 10.077082 0.000000 46 H 8.548109 8.031514 4.806125 7.457691 4.302994 47 H 13.267251 11.111901 4.707956 11.229745 2.452758 48 H 10.590158 10.157887 6.355353 8.966729 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367377950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3135. 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 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 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 0.000000667 -0.000003393 -0.000002437 2 9 0.000000457 -0.000002918 -0.000000810 3 9 -0.000000047 0.000000860 -0.000000214 4 8 -0.000000259 0.000001564 0.000000648 5 7 -0.000000138 -0.000001402 0.000003315 6 7 0.000000130 -0.000000126 -0.000001502 7 7 -0.000000449 0.000000285 0.000004125 8 7 -0.000000374 -0.000001593 0.000005818 9 7 -0.000000463 0.000003525 0.000000035 10 6 0.000000033 -0.000000060 0.000000094 11 6 0.000000304 -0.000000513 -0.000001841 12 6 0.000000061 -0.000001646 0.000001466 13 6 0.000000020 0.000000193 0.000000019 14 6 0.000000216 0.000001131 -0.000003185 15 6 0.000000355 -0.000001117 -0.000001867 16 6 0.000000160 -0.000001267 -0.000000395 17 6 -0.000000321 0.000001866 0.000000301 18 6 0.000000328 -0.000001055 -0.000001694 19 6 0.000000166 -0.000001059 -0.000000562 20 6 -0.000000308 0.000002105 0.000000325 21 6 -0.000000286 -0.000002183 0.000004283 22 6 0.000000592 -0.000002865 -0.000002126 23 6 -0.000000068 0.000000643 -0.000000161 24 6 0.000000148 -0.000000104 -0.000001315 25 6 -0.000000770 0.000000097 0.000005862 26 6 0.000000309 -0.000000996 -0.000001516 27 6 -0.000000138 0.000001767 -0.000000762 28 6 0.000000146 -0.000000067 -0.000001191 29 6 -0.000000288 0.000002702 -0.000000404 30 6 -0.000000179 0.000001779 -0.000000596 31 6 -0.000000259 0.000002766 -0.000000287 32 1 0.000000456 -0.000001640 -0.000002357 33 1 0.000000033 -0.000001670 0.000001580 34 1 0.000000239 -0.000002929 0.000001022 35 1 0.000000022 0.000002280 -0.000002758 36 1 0.000000162 0.000001548 -0.000003263 37 1 0.000000410 0.000000744 -0.000004568 38 1 -0.000000434 0.000001661 0.000001986 39 1 -0.000000439 0.000002999 0.000000709 40 1 0.000000377 -0.000002210 -0.000000880 41 1 -0.000000480 0.000003427 0.000000595 42 1 0.000000026 -0.000003693 0.000003913 43 1 0.000000750 -0.000003883 -0.000002331 44 1 -0.000000869 0.000001068 0.000006784 45 1 0.000000508 -0.000002396 -0.000001943 46 1 -0.000000237 0.000002423 -0.000000597 47 1 0.000000237 -0.000000743 -0.000001337 48 1 -0.000000511 0.000004101 0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006784 RMS 0.000001851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000034 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= 2.86D-11 DEPred=-1.35D-12 R=-2.12D+01 Trust test=-2.12D+01 RLast= 3.71D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 0 0 -1 0 -1 0 0 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 0 -1 0 0 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00047 0.00241 0.00296 0.00371 0.00531 Eigenvalues --- 0.00694 0.00951 0.01426 0.01458 0.01470 Eigenvalues --- 0.01734 0.01768 0.01980 0.02009 0.02041 Eigenvalues --- 0.02081 0.02090 0.02105 0.02125 0.02133 Eigenvalues --- 0.02144 0.02162 0.02168 0.02173 0.02193 Eigenvalues --- 0.02202 0.02228 0.02236 0.02274 0.02412 Eigenvalues --- 0.02445 0.02711 0.02889 0.03753 0.04580 Eigenvalues --- 0.04819 0.04944 0.05308 0.05497 0.05510 Eigenvalues --- 0.05624 0.05839 0.05869 0.06384 0.07099 Eigenvalues --- 0.07758 0.07995 0.08169 0.09418 0.12603 Eigenvalues --- 0.14264 0.14745 0.15723 0.15991 0.16002 Eigenvalues --- 0.16004 0.16004 0.16007 0.16017 0.16052 Eigenvalues --- 0.16061 0.16115 0.16154 0.16461 0.17388 Eigenvalues --- 0.17714 0.18698 0.19534 0.20083 0.21961 Eigenvalues --- 0.22460 0.22714 0.23054 0.23984 0.24030 Eigenvalues --- 0.24294 0.24399 0.24916 0.24990 0.25038 Eigenvalues --- 0.25138 0.25548 0.25754 0.26167 0.26560 Eigenvalues --- 0.27354 0.28510 0.28753 0.28920 0.30226 Eigenvalues --- 0.31390 0.31791 0.32907 0.34318 0.34435 Eigenvalues --- 0.34559 0.34611 0.34758 0.34841 0.35157 Eigenvalues --- 0.35344 0.35437 0.35474 0.35539 0.35624 Eigenvalues --- 0.35672 0.35698 0.35758 0.35996 0.36186 Eigenvalues --- 0.36205 0.40800 0.41156 0.41459 0.41851 Eigenvalues --- 0.42406 0.42554 0.43612 0.44582 0.45502 Eigenvalues --- 0.45600 0.46222 0.46411 0.46824 0.47143 Eigenvalues --- 0.47204 0.47709 0.48888 0.49473 0.51186 Eigenvalues --- 0.51469 0.53318 0.53709 0.55026 0.59441 Eigenvalues --- 0.62102 0.63841 1.25701 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-3.06229518D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. 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: 0.56076 0.43924 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 -0.00000 0.00000 -0.00000 -0.00000 3.33794 R2 3.25755 0.00000 0.00000 0.00000 0.00000 3.25755 R3 2.57280 0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 -0.00000 0.00000 -0.00000 -0.00000 2.54986 R5 2.67590 -0.00000 0.00000 -0.00000 -0.00000 2.67590 R6 1.84893 0.00000 -0.00000 0.00000 0.00000 1.84893 R7 2.57542 0.00000 -0.00000 0.00000 0.00000 2.57542 R8 2.75634 0.00000 -0.00000 0.00000 0.00000 2.75634 R9 2.54541 0.00000 -0.00000 0.00000 0.00000 2.54541 R10 2.45681 -0.00000 0.00000 -0.00000 -0.00000 2.45681 R11 2.61756 0.00000 -0.00000 0.00000 0.00000 2.61756 R12 2.50761 0.00000 -0.00000 0.00000 0.00000 2.50761 R13 2.50984 -0.00000 0.00000 -0.00000 -0.00000 2.50984 R14 2.56830 -0.00000 0.00000 -0.00000 -0.00000 2.56830 R15 2.20062 -0.00000 -0.00000 -0.00000 -0.00000 2.20062 R16 2.97106 -0.00000 -0.00000 0.00000 0.00000 2.97106 R17 2.93941 -0.00000 0.00000 0.00000 0.00000 2.93941 R18 2.91495 0.00000 -0.00000 0.00000 0.00000 2.91495 R19 2.90999 -0.00000 0.00000 -0.00000 -0.00000 2.90999 R20 2.85860 -0.00000 0.00000 -0.00000 -0.00000 2.85860 R21 2.06548 0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 0.00000 -0.00000 0.00000 0.00000 2.06318 R23 2.05797 0.00000 -0.00000 0.00000 0.00000 2.05797 R24 2.64293 0.00000 -0.00000 0.00000 0.00000 2.64293 R25 2.64669 0.00000 -0.00000 0.00000 0.00000 2.64669 R26 2.06115 -0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 0.00000 -0.00000 0.00000 0.00000 2.06475 R28 2.06592 -0.00000 -0.00000 0.00000 0.00000 2.06592 R29 2.62247 0.00000 -0.00000 0.00000 0.00000 2.62247 R30 2.63611 -0.00000 0.00000 -0.00000 -0.00000 2.63611 R31 2.04669 0.00000 -0.00000 0.00000 0.00000 2.04669 R32 2.59824 0.00000 -0.00000 0.00000 0.00000 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D80 -3.13961 0.00000 0.00000 -0.00000 -0.00000 -3.13961 D81 -0.00110 0.00000 0.00000 -0.00000 -0.00000 -0.00110 D82 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D83 3.13295 -0.00000 0.00000 -0.00000 -0.00000 3.13295 D84 -0.00728 -0.00000 0.00000 -0.00000 -0.00000 -0.00728 D85 -0.00041 -0.00000 0.00000 -0.00000 0.00000 -0.00041 D86 -3.14063 0.00000 0.00000 0.00000 0.00000 -3.14063 D87 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D88 -0.00011 0.00000 0.00000 -0.00000 0.00000 -0.00011 D89 -3.09576 0.00000 0.00000 -0.00000 0.00000 -3.09576 D90 0.04634 0.00000 0.00000 0.00000 0.00000 0.04634 D91 0.04695 0.00000 0.00000 0.00000 0.00000 0.04695 D92 -3.09414 0.00000 0.00000 0.00000 0.00000 -3.09414 D93 -3.14133 -0.00000 -0.00000 0.00000 -0.00000 -3.14133 D94 0.00171 -0.00000 -0.00000 -0.00000 -0.00000 0.00171 D95 0.00012 -0.00000 -0.00000 -0.00000 -0.00000 0.00012 D96 -3.14003 -0.00000 0.00000 -0.00000 -0.00000 -3.14003 D97 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 D98 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3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 -0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 -0.00000 0.00000 -0.00000 -0.00000 -3.14138 D119 3.13982 -0.00000 -0.00000 0.00000 0.00000 3.13982 D120 -0.00142 -0.00000 -0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 -0.00000 0.00000 0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 -0.00000 -0.00000 3.14145 D124 -0.00049 -0.00000 -0.00000 0.00000 0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000003 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.075371D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7664 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7238 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3615 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,10) 1.416 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3629 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4586 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3001 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3852 -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) 1.3878 -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) 1.4074 -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) 1.3875 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0843 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4068 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4055 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4314 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2676 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4573 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3972 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2454 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3492 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4434 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7271 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7375 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1772 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0963 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6057 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9711 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4598 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4716 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4781 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4357 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0951 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9168 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.556 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.086 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9885 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2375 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3186 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7122 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2846 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2226 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9284 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8947 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1765 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5159 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.713 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8838 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8053 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6047 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2566 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3699 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6853 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.9083 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2471 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9176 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8353 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.236 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0082 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7545 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5055 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0287 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4657 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.247 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9788 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7742 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.442 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5066 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0513 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5309 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8187 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6494 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4117 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5458 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0424 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5249 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4126 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0625 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7364 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.7003 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5632 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7573 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6484 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5938 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9668 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3821 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6508 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9888 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9003 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1109 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9005 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1883 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9112 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8759 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2407 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8834 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7048 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1131 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1822 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9951 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9839 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3865 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3157 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1905 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7387 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.4144 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3803 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.3268 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9325 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1315 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5634 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.2604 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9737 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.277 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.8993 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1333 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1421 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7977 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0827 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2618 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4684 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.2696 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.323 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6204 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3692 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8798 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3416 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9808 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4531 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8014 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.195 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.524 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1945 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6633 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9444 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3372 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7986 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4825 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.2009 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7187 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.8268 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1592 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.0016 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.453 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8794 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0696 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.6151 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.0525 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7896 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.4546 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3398 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.416 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8961 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.3481 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6592 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9689 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.501 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.0072 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3648 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8326 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8318 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5402 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.992 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.3394 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.0077 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.1035 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.5494 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3626 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.2903 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0955 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.963 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.671 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2705 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9828 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4425 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3291 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8372 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1708 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1056 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8863 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0628 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9844 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5047 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4169 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0234 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.9449 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9151 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0064 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.374 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.6549 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.69 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.2811 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9848 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0979 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0071 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9102 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9654 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.118 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1119 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8047 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8749 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.317 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0964 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.7116 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9011 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0119 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0708 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9839 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0577 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.964 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7536 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1527 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0069 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9515 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9189 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0082 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.988 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8983 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0814 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0334 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9868 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9919 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.764629 -1.778963 2.571632 2 9 0 -3.577953 -1.141534 1.742135 3 9 0 -7.049223 -1.128226 -1.422032 4 8 0 -0.882561 0.275586 -1.278996 5 7 0 -2.123225 2.064601 0.713495 6 7 0 1.551768 -1.020310 0.239906 7 7 0 -1.800101 2.771369 -0.406075 8 7 0 -3.448397 3.818611 0.736224 9 7 0 8.669033 0.995238 -1.657405 10 6 0 -1.573941 -0.217077 -0.145678 11 6 0 -0.893069 -1.575054 0.259510 12 6 0 -1.444155 0.809581 1.015620 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545985 -0.933345 15 6 0 0.480079 -1.401028 0.869803 16 6 0 -3.987632 -0.912017 0.464217 17 6 0 -3.547643 -0.258109 -1.777351 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326999 -1.141929 0.182982 20 6 0 -4.884461 -0.474664 -2.111951 21 6 0 -3.106105 2.705554 1.374907 22 6 0 2.426610 -1.372703 2.361094 23 6 0 -5.751807 -0.913174 -1.120126 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626074 3.808181 -0.345804 26 6 0 5.140294 -0.573738 1.265527 27 6 0 4.034170 -0.154712 -0.844847 28 6 0 6.350455 -0.172443 0.718022 29 6 0 5.239574 0.248555 -1.403877 30 6 0 6.409264 0.243003 -0.624704 31 6 0 7.655321 0.657664 -1.194233 32 1 0 -1.532359 -2.017113 1.027981 33 1 0 -0.385850 1.023951 1.176975 34 1 0 -1.875802 0.421026 1.936866 35 1 0 -0.169073 -2.144317 -1.712795 36 1 0 -1.810878 -2.717464 -1.355356 37 1 0 -0.414379 -3.507621 -0.605145 38 1 0 -1.073539 1.232827 -1.346119 39 1 0 -2.850974 0.076231 -2.536224 40 1 0 -6.007231 -1.485308 0.952568 41 1 0 -5.250235 -0.309637 -3.118748 42 1 0 -3.528018 2.336157 2.298739 43 1 0 3.116161 -1.435535 3.189721 44 1 0 -2.627401 4.577370 -1.105634 45 1 0 5.118946 -0.893866 2.301312 46 1 0 3.130194 -0.150683 -1.441455 47 1 0 7.251163 -0.179617 1.321759 48 1 0 5.281566 0.568401 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154159 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148391 4.821466 7 N 6.012495 4.804828 6.617574 2.798714 1.362852 8 N 7.242316 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888418 15.862789 9.586138 11.101240 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741718 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092606 6.409382 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043643 3.893274 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188230 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190487 5.228352 6.634774 25 C 7.157127 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749707 12.494589 6.593233 7.747534 27 C 5.000042 8.100044 11.141027 4.954582 6.728098 28 C 6.100675 10.028022 13.603115 7.517003 8.763997 29 C 6.319860 9.464593 12.365694 6.123468 7.873506 30 C 6.794617 10.356803 13.551638 7.321193 8.826799 31 C 8.221954 11.749289 14.814348 8.546847 10.061752 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615066 2.077556 34 H 3.494961 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898789 5.474521 3.134637 5.219755 37 H 3.803976 4.595247 7.095772 3.871166 5.975670 38 H 5.272429 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952772 3.522306 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235956 6.770068 44 H 8.088950 6.459041 7.225403 4.645413 3.142838 45 H 4.451578 8.718375 12.727236 7.085499 7.982652 46 H 4.934780 7.491079 10.226265 4.038601 6.095055 47 H 6.796706 10.879878 14.592097 8.551526 9.658449 48 H 7.142981 9.944811 12.488464 6.279210 8.185939 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692204 12.670162 0.000000 10 C 3.250218 3.008282 4.536311 10.424660 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595245 2.448781 3.626198 10.462126 1.555470 13 C 4.699196 3.474892 4.472069 11.876739 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769026 12.974208 2.584728 17 C 5.536630 3.756599 4.790360 12.281386 2.561159 18 C 1.385153 6.022122 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333121 14.277374 3.879280 20 C 6.874155 4.791661 5.348513 13.640543 3.859031 21 C 6.071744 2.209496 1.328148 12.279005 3.633384 22 C 2.321416 6.534190 8.006601 7.792517 4.860431 23 C 7.429897 5.449927 5.580458 14.556487 4.346108 24 C 2.464546 6.722082 8.616130 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713769 4.165302 26 C 3.758835 7.883722 9.661185 4.843265 6.870201 27 C 2.843988 6.541651 8.618347 4.844026 5.651871 28 C 4.896414 8.738489 10.580471 3.518798 7.971451 29 C 4.232251 7.544350 9.633596 3.518949 6.944340 30 C 5.093013 8.592678 10.574053 2.595936 8.010787 31 C 6.490432 9.720799 11.705161 1.164516 9.329733 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968411 2.749477 4.169363 9.488173 2.168208 34 H 4.087219 3.319520 3.931690 11.155359 2.198928 35 H 2.835088 5.341511 7.232439 9.379338 2.853728 36 H 4.090548 5.570326 7.055242 11.122227 2.787721 37 H 3.281244 6.433162 8.042277 10.192711 3.519002 38 H 3.805830 1.943884 4.081958 9.750439 1.947738 39 H 5.319157 3.592441 5.007119 11.589972 2.726087 40 H 7.606746 6.137194 5.892876 15.111512 4.740107 41 H 7.619243 5.362333 5.928732 14.056466 4.728937 42 H 6.427200 3.239001 2.155334 12.892525 4.038886 43 H 3.364692 7.402528 8.758946 7.761293 5.882737 44 H 7.114067 2.106050 2.154574 11.863622 5.001801 45 H 4.121910 8.284751 9.902338 5.642984 7.158250 46 H 2.464681 5.823934 7.985953 5.660257 4.879788 47 H 5.861763 9.675697 11.437188 3.502294 8.946353 48 H 4.859371 7.690061 9.841749 3.502637 7.271562 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642788 6.244139 4.770300 2.452292 23 C 5.093998 5.107363 2.803640 5.200570 6.560047 24 C 4.962841 5.603375 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732829 8.383656 6.650039 4.749590 27 C 5.245442 5.865428 7.108904 5.409907 4.138223 28 C 7.392307 7.861862 9.489779 7.729412 5.999481 29 C 6.610727 7.130283 8.379838 6.687448 5.526620 30 C 7.577020 8.042876 9.495496 7.752636 6.331795 31 C 8.953958 9.365200 10.796293 9.062244 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385710 6.901378 8.648658 6.959655 4.881139 46 H 4.594427 5.280529 6.270740 4.645629 3.732075 47 H 8.330914 8.756756 10.470226 8.705886 6.895193 48 H 7.071353 7.565044 8.629144 7.012051 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349136 6.862214 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311257 9.223083 25 C 4.978981 4.408325 7.282289 5.663762 5.153868 26 C 9.169272 9.210807 2.517325 10.538452 10.578889 27 C 8.163116 7.639643 2.491490 9.469030 9.013873 28 C 10.367615 10.208162 3.789811 11.729839 11.589799 29 C 9.485675 8.809732 3.773640 10.775158 10.174502 30 C 10.517380 10.035921 4.287102 11.845264 11.413815 31 C 11.864767 11.255446 5.718507 13.178615 12.624203 32 H 2.750897 3.876255 4.322157 3.984880 4.845092 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585961 5.018163 36 H 3.362847 3.040207 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831677 7.139716 4.450825 5.403225 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869245 4.967887 7.983628 6.454358 5.624059 45 H 9.290049 9.599450 2.749768 10.661455 10.941698 46 H 7.407743 6.687142 2.681326 8.668649 8.049175 47 H 11.295233 11.234983 4.663498 12.666215 12.615498 48 H 9.825478 8.892481 4.640288 11.060886 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839755 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955395 0.000000 26 C 8.875179 3.033594 11.155465 1.407359 9.061681 27 C 8.005745 3.787587 9.819185 1.406742 7.766107 28 C 9.906609 4.420053 12.263451 2.432184 9.877002 29 C 9.132844 4.971544 11.056246 2.432801 8.698210 30 C 10.030197 5.233262 12.225949 2.812984 9.717284 31 C 11.251783 6.640946 13.499040 4.244404 10.786689 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880209 6.150010 4.680579 3.884507 34 H 2.654903 4.680618 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653403 37 H 7.054753 4.629003 5.956887 5.383530 7.647210 38 H 3.701922 5.725667 5.151949 5.657164 3.169139 39 H 4.719680 7.344115 3.376254 7.485187 4.333125 40 H 5.114512 8.551392 2.165327 10.020868 6.413971 41 H 5.820791 9.491719 2.147166 9.899292 5.615324 42 H 1.080709 7.015492 5.214597 8.233767 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317293 8.514278 1.081201 45 H 9.025824 2.735239 11.396485 2.167969 9.439375 46 H 7.414944 4.055582 8.920458 2.150531 7.071610 47 H 10.751745 5.077399 13.250589 3.414141 10.781609 48 H 9.458781 5.912897 11.210289 3.415039 8.798274 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753148 5.001359 6.857099 6.237582 7.073154 34 H 7.117995 6.557223 8.337211 7.862498 8.673849 35 H 6.287010 4.730656 7.231971 5.922392 7.082214 36 H 7.731971 6.402570 8.796783 7.649085 8.767494 37 H 6.554501 5.575755 7.657491 6.834765 7.786506 38 H 6.978259 5.316506 7.832698 6.389642 7.582384 39 H 8.873338 7.093610 9.763107 8.171221 9.456941 40 H 11.189112 10.287416 12.429443 11.621090 12.635039 41 H 11.280723 9.560063 12.219478 10.643705 11.936063 42 H 9.201883 8.559980 10.313873 9.743619 10.567753 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617349 8.175399 10.319319 8.984257 10.033910 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391497 3.253422 0.000000 34 H 10.035042 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293680 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100367 2.477619 4.869489 4.902229 1.773601 38 H 8.749107 4.050800 2.623462 3.475720 3.515340 39 H 10.607602 4.338709 4.556628 4.591119 3.577913 40 H 13.995228 4.506993 6.160087 4.655283 6.451554 41 H 13.084067 5.825242 6.625251 6.122083 5.582201 42 H 11.835762 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729090 5.471395 5.943887 44 H 11.004831 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936744 7.126588 6.755725 46 H 4.603403 5.596524 4.538557 6.066291 3.864371 47 H 2.682276 8.978472 7.732625 9.167366 8.253996 48 H 2.681948 8.070714 6.738286 8.390493 6.131566 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744477 2.431735 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379826 4.749975 43 H 6.824719 5.582049 6.726633 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044824 6.774724 7.494895 9.373497 11.223223 46 H 5.568659 4.953024 4.426574 6.084765 9.539660 47 H 9.784079 8.576077 8.855125 10.816776 13.327646 48 H 7.891425 7.240292 6.482581 8.147995 11.964923 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691855 0.000000 44 H 5.900400 4.174195 9.359145 0.000000 45 H 11.714875 9.230549 2.256950 10.077082 0.000000 46 H 8.548109 8.031514 4.806125 7.457691 4.302994 47 H 13.267251 11.111901 4.707956 11.229745 2.452758 48 H 10.590158 10.157887 6.355353 8.966729 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.92394 -24.72527 -24.71583 -19.15178 -14.43736 Alpha occ. eigenvalues -- -14.37624 -14.34434 -14.34405 -14.33870 -10.28961 Alpha occ. eigenvalues -- -10.28634 -10.27656 -10.26592 -10.26434 -10.24862 Alpha occ. eigenvalues -- -10.24561 -10.24091 -10.23883 -10.23799 -10.22878 Alpha occ. eigenvalues -- -10.22392 -10.21908 -10.21670 -10.21593 -10.21211 Alpha occ. eigenvalues -- -10.20887 -10.20858 -10.20839 -10.20478 -10.20279 Alpha occ. eigenvalues -- -10.18127 -7.98515 -5.94892 -5.94533 -5.94258 Alpha occ. eigenvalues -- -1.23334 -1.22738 -1.09254 -1.03481 -0.97502 Alpha occ. eigenvalues -- -0.91619 -0.91510 -0.87883 -0.87797 -0.85606 Alpha occ. eigenvalues -- -0.82484 -0.80802 -0.79904 -0.77242 -0.76643 Alpha occ. eigenvalues -- -0.76521 -0.74629 -0.72947 -0.67418 -0.65856 Alpha occ. eigenvalues -- -0.64019 -0.63989 -0.63796 -0.62687 -0.60956 Alpha occ. eigenvalues -- -0.60155 -0.58961 -0.56555 -0.56159 -0.54763 Alpha occ. eigenvalues -- -0.54216 -0.53630 -0.51968 -0.51704 -0.49951 Alpha occ. eigenvalues -- -0.49515 -0.48530 -0.47751 -0.47591 -0.46701 Alpha occ. eigenvalues -- -0.46543 -0.45806 -0.45249 -0.44764 -0.44325 Alpha occ. eigenvalues -- -0.43931 -0.43657 -0.43377 -0.43100 -0.42666 Alpha occ. eigenvalues -- -0.41526 -0.40544 -0.40238 -0.39331 -0.38933 Alpha occ. eigenvalues -- -0.37956 -0.37706 -0.37241 -0.36960 -0.36703 Alpha occ. eigenvalues -- -0.36401 -0.36128 -0.35961 -0.35366 -0.34948 Alpha occ. eigenvalues -- -0.33797 -0.32770 -0.30509 -0.29855 -0.29515 Alpha occ. eigenvalues -- -0.29135 -0.28477 -0.27848 -0.27404 -0.27175 Alpha occ. eigenvalues -- -0.26492 -0.25098 -0.23009 Alpha virt. eigenvalues -- -0.06651 -0.03289 -0.01835 -0.01612 -0.00896 Alpha virt. eigenvalues -- -0.00660 0.00927 0.02753 0.03323 0.03851 Alpha virt. eigenvalues -- 0.07656 0.08193 0.09441 0.10132 0.10344 Alpha virt. eigenvalues -- 0.11879 0.12102 0.12272 0.13145 0.13971 Alpha virt. eigenvalues -- 0.14117 0.14380 0.14682 0.14923 0.15919 Alpha virt. eigenvalues -- 0.16434 0.16878 0.17002 0.17498 0.17606 Alpha virt. eigenvalues -- 0.18141 0.19180 0.19331 0.20151 0.20626 Alpha virt. eigenvalues -- 0.20846 0.21551 0.22129 0.22983 0.23690 Alpha virt. eigenvalues -- 0.24304 0.24739 0.25364 0.26106 0.26913 Alpha virt. eigenvalues -- 0.28360 0.29489 0.29588 0.30410 0.31502 Alpha virt. eigenvalues -- 0.32423 0.32610 0.33661 0.34563 0.35868 Alpha virt. eigenvalues -- 0.36692 0.37457 0.37958 0.39434 0.39630 Alpha virt. eigenvalues -- 0.42216 0.42812 0.43828 0.44193 0.47292 Alpha virt. eigenvalues -- 0.47897 0.48938 0.49186 0.49995 0.50705 Alpha virt. eigenvalues -- 0.51103 0.51519 0.51624 0.52182 0.53208 Alpha virt. eigenvalues -- 0.53413 0.53665 0.53816 0.54064 0.55318 Alpha virt. eigenvalues -- 0.55930 0.56151 0.56431 0.57253 0.57432 Alpha virt. eigenvalues -- 0.57885 0.58017 0.58293 0.58707 0.59216 Alpha virt. eigenvalues -- 0.59521 0.59777 0.60652 0.61167 0.61443 Alpha virt. eigenvalues -- 0.62366 0.63408 0.63529 0.64278 0.64518 Alpha virt. eigenvalues -- 0.64622 0.64812 0.64989 0.65329 0.66526 Alpha virt. eigenvalues -- 0.67353 0.68441 0.69816 0.70105 0.71235 Alpha virt. eigenvalues -- 0.71567 0.72648 0.73116 0.73633 0.74765 Alpha virt. eigenvalues -- 0.75878 0.76435 0.77299 0.77349 0.77786 Alpha virt. eigenvalues -- 0.78260 0.78765 0.78847 0.79506 0.79627 Alpha virt. eigenvalues -- 0.80501 0.80822 0.81440 0.81869 0.82494 Alpha virt. eigenvalues -- 0.82741 0.82975 0.83316 0.84408 0.85132 Alpha virt. eigenvalues -- 0.85786 0.85947 0.86586 0.86851 0.87340 Alpha virt. eigenvalues -- 0.87864 0.88348 0.88970 0.89216 0.90560 Alpha virt. eigenvalues -- 0.91452 0.92032 0.93111 0.93764 0.94173 Alpha virt. eigenvalues -- 0.94666 0.95106 0.96335 0.96891 0.97674 Alpha virt. eigenvalues -- 0.97966 0.98575 0.99463 1.00622 1.01343 Alpha virt. eigenvalues -- 1.02641 1.03905 1.04455 1.05981 1.08076 Alpha virt. eigenvalues -- 1.09556 1.10698 1.11620 1.12093 1.13135 Alpha virt. eigenvalues -- 1.13940 1.14545 1.15588 1.16351 1.16740 Alpha virt. eigenvalues -- 1.17721 1.18386 1.20039 1.20972 1.21341 Alpha virt. eigenvalues -- 1.22029 1.22576 1.24797 1.25983 1.26844 Alpha virt. eigenvalues -- 1.27213 1.27649 1.29694 1.29895 1.31399 Alpha virt. eigenvalues -- 1.32035 1.33000 1.33738 1.34684 1.35030 Alpha virt. eigenvalues -- 1.35371 1.36472 1.36833 1.37131 1.37348 Alpha virt. eigenvalues -- 1.37923 1.38426 1.38762 1.39979 1.40563 Alpha virt. eigenvalues -- 1.41639 1.42617 1.43048 1.43655 1.45009 Alpha virt. eigenvalues -- 1.45744 1.46627 1.47440 1.48222 1.49097 Alpha virt. eigenvalues -- 1.50614 1.51183 1.52234 1.52601 1.54227 Alpha virt. eigenvalues -- 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0.000352 0.001807 18 C -0.000000 -0.000082 0.000892 -0.000007 0.000057 -0.000003 19 C 0.000000 0.000087 0.000002 0.000288 0.000002 -0.000135 20 C -0.000000 0.000026 0.000002 0.000007 0.000001 -0.000014 21 C -0.000000 -0.000002 0.001756 -0.002369 -0.000000 0.000000 22 C -0.000000 0.000088 -0.000122 -0.000025 0.000024 0.000002 23 C 0.000000 -0.000021 0.000000 -0.000011 -0.000000 -0.000007 24 C 0.001142 0.000003 -0.000022 -0.000000 -0.000020 -0.000000 25 C 0.000000 0.000000 0.000199 -0.000267 -0.000000 -0.000000 26 C 0.005057 -0.000000 -0.000001 0.000000 -0.000000 0.000000 27 C 0.004697 0.000000 -0.000000 0.000000 -0.000019 0.000000 28 C -0.041135 0.000000 -0.000000 0.000000 -0.000000 0.000000 29 C -0.041473 0.000000 0.000000 -0.000000 0.000001 0.000000 30 C 0.217813 0.000000 0.000000 -0.000000 0.000000 -0.000000 31 C 4.712711 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 32 H -0.000000 0.598152 0.000289 0.002041 0.004646 -0.002834 33 H -0.000000 0.000289 0.553010 -0.023521 0.000014 -0.000003 34 H -0.000000 0.002041 -0.023521 0.545984 -0.000002 -0.000002 35 H -0.000000 0.004646 0.000014 -0.000002 0.565006 -0.027560 36 H -0.000000 -0.002834 -0.000003 -0.000002 -0.027560 0.586710 37 H 0.000000 -0.004379 -0.000001 -0.000006 -0.029307 -0.028597 38 H -0.000000 -0.000197 0.000546 0.000073 -0.000168 -0.000047 39 H -0.000000 -0.000023 -0.000022 -0.000043 0.000042 0.000026 40 H 0.000000 0.000003 -0.000000 -0.000000 0.000000 -0.000001 41 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 -0.000003 42 H 0.000000 -0.000003 -0.000042 0.001945 -0.000000 -0.000000 43 H 0.000000 -0.000003 -0.000005 0.000000 -0.000000 -0.000000 44 H 0.000000 -0.000000 -0.000002 0.000005 -0.000000 -0.000000 45 H -0.000222 0.000000 -0.000000 0.000000 0.000000 -0.000000 46 H -0.000206 0.000000 0.000015 -0.000000 0.000177 -0.000000 47 H -0.006482 -0.000000 0.000000 -0.000000 -0.000000 0.000000 48 H -0.006651 -0.000000 -0.000000 0.000000 -0.000000 0.000000 37 38 39 40 41 42 1 S 0.001339 0.000013 0.000000 0.000000 0.000000 -0.000000 2 F -0.000000 0.000002 -0.000020 -0.000463 0.000001 0.000187 3 F 0.000000 0.000000 -0.000022 -0.001782 -0.001115 0.000000 4 O 0.000195 0.280500 0.021327 0.000000 0.000003 0.000002 5 N 0.000001 -0.008314 0.000056 0.000000 -0.000001 -0.041610 6 N -0.000335 0.000031 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.059392 0.000063 0.000000 -0.000001 0.003442 8 N 0.000000 0.000346 -0.000001 0.000000 0.000000 -0.031150 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004347 -0.028814 -0.014005 -0.000084 -0.000095 0.000003 11 C -0.029457 0.005882 0.000039 0.000002 0.000001 0.000007 12 C -0.000064 -0.009099 0.000556 0.000002 0.000001 0.001180 13 C 0.000041 0.000076 -0.040010 0.005649 0.003945 0.000042 14 C 0.380079 0.000020 0.000334 0.000000 -0.000001 -0.000000 15 C -0.001903 0.000048 -0.000020 -0.000000 -0.000000 0.000000 16 C 0.000049 0.000028 0.005693 -0.030738 0.000255 0.000161 17 C 0.000004 0.000473 0.364703 -0.000157 -0.033546 0.000001 18 C -0.000061 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000007 0.000147 0.356184 0.006068 -0.000005 20 C 0.000001 -0.000060 -0.032841 0.005847 0.367345 0.000001 21 C 0.000000 0.001280 0.000000 0.000001 -0.000000 0.389087 22 C -0.000069 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003442 -0.031600 -0.036612 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000730 0.000011 -0.000000 0.000000 0.005180 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 -0.000042 34 H -0.000006 0.000073 -0.000043 -0.000000 0.000000 0.001945 35 H -0.029307 -0.000168 0.000042 0.000000 -0.000000 -0.000000 36 H -0.028597 -0.000047 0.000026 -0.000001 -0.000003 -0.000000 37 H 0.591382 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364315 -0.000052 -0.000000 0.000001 -0.000022 39 H 0.000007 -0.000052 0.573312 0.000010 -0.005296 -0.000000 40 H -0.000000 -0.000000 0.000010 0.559450 -0.000122 0.000002 41 H 0.000000 0.000001 -0.005296 -0.000122 0.574099 -0.000000 42 H 0.000000 -0.000022 -0.000000 0.000002 -0.000000 0.503883 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 -0.000130 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 -0.030763 0.000000 -0.000021 0.000147 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000236 -0.000000 -0.000000 5 N 0.000000 0.005180 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004496 -0.000000 -0.000009 0.019104 0.000001 -0.000003 7 N 0.000000 -0.048099 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041313 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000559 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 0.002157 -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 -0.012455 -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 0.005775 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.357212 -0.000000 0.005166 0.000668 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007399 0.000000 -0.034453 -0.042750 0.002994 0.003261 25 C 0.000000 0.399175 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002757 -0.000000 0.367302 0.005188 -0.030116 0.000546 27 C -0.000243 0.000000 0.005283 0.369981 0.000614 -0.030553 28 C 0.000109 0.000000 -0.035733 0.000479 0.373935 0.004422 29 C 0.000003 -0.000000 0.000541 -0.038060 0.004342 0.374620 30 C -0.000000 -0.000000 0.003742 0.004017 -0.041852 -0.042760 31 C 0.000000 0.000000 -0.000222 -0.000206 -0.006482 -0.006651 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000015 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 0.000177 -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 -0.000130 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506207 -0.000000 0.002155 -0.000012 -0.000001 0.000000 44 H -0.000000 0.536766 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002155 -0.000000 0.583771 -0.000144 -0.005157 0.000016 46 H -0.000012 -0.000000 -0.000144 0.574206 0.000015 -0.005196 47 H -0.000001 0.000000 -0.005157 0.000015 0.569450 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005196 -0.000146 0.571378 Mulliken charges: 1 1 S 0.261332 2 F -0.301705 3 F -0.300307 4 O -0.588300 5 N -0.259140 6 N -0.469010 7 N -0.324641 8 N -0.500288 9 N -0.535353 10 C 0.245486 11 C -0.098763 12 C -0.070846 13 C 0.030846 14 C -0.312945 15 C 0.065069 16 C 0.318564 17 C -0.130421 18 C 0.255850 19 C -0.193322 20 C -0.144559 21 C 0.285552 22 C -0.339691 23 C 0.354974 24 C 0.096284 25 C 0.230141 26 C -0.135606 27 C -0.125323 28 C -0.093076 29 C -0.087073 30 C 0.090788 31 C 0.253931 32 H 0.127424 33 H 0.165372 34 H 0.155542 35 H 0.132930 36 H 0.117114 37 H 0.116730 38 H 0.334490 39 H 0.122586 40 H 0.137798 41 H 0.125072 42 H 0.167841 43 H 0.167769 44 H 0.142796 45 H 0.120218 46 H 0.125168 47 H 0.132018 48 H 0.130686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.261332 2 F -0.301705 3 F -0.300307 4 O -0.253810 5 N -0.259140 6 N -0.469010 7 N -0.324641 8 N -0.500288 9 N -0.535353 10 C 0.245486 11 C 0.028662 12 C 0.250067 13 C 0.030846 14 C 0.053829 15 C 0.065069 16 C 0.318564 17 C -0.007835 18 C 0.255850 19 C -0.055524 20 C -0.019487 21 C 0.453394 22 C -0.171922 23 C 0.354974 24 C 0.096284 25 C 0.372937 26 C -0.015387 27 C -0.000155 28 C 0.038941 29 C 0.043613 30 C 0.090788 31 C 0.253931 Electronic spatial extent (au): = 17593.8612 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4706 Y= -3.4457 Z= 5.5087 Tot= 8.4938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.1526 YY= -190.6845 ZZ= -166.9131 XY= -5.9438 XZ= 26.0575 YZ= -5.6570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5692 YY= 12.8989 ZZ= 36.6703 XY= -5.9438 XZ= 26.0575 YZ= -5.6570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -638.7868 YYY= 6.1281 ZZZ= -36.5839 XYY= 13.3544 XXY= -145.0408 XXZ= 231.1187 XZZ= -28.1142 YZZ= 15.3395 YYZ= -36.3901 XYZ= 25.8950 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26044.5785 YYYY= -3113.9769 ZZZZ= -1954.9556 XXXY= -792.2391 XXXZ= 1682.5427 YYYX= 362.8402 YYYZ= 35.3352 ZZZX= 27.8778 ZZZY= 150.4064 XXYY= -3942.8854 XXZZ= -3421.9746 YYZZ= -830.8555 XXYZ= 105.0193 YYXZ= 59.6726 ZZXY= -56.2385 N-N= 3.075136737795D+03 E-N=-1.035113213701D+04 KE= 1.781547809581D+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=water)\\gaussian input\\0,1\S,0.764628915 9,-1.7789626762,2.5716318048\F,-3.5779525098,-1.1415344939,1.742135329 \F,-7.0492232033,-1.1282261279,-1.4220318058\O,-0.8825609001,0.2755860 176,-1.2789958983\N,-2.1232251842,2.0646007661,0.7134948878\N,1.551768 1196,-1.0203100005,0.2399055093\N,-1.8001011881,2.7713685112,-0.406074 9753\N,-3.4483974775,3.8186109135,0.7362235482\N,8.6690327379,0.995238 3681,-1.6574052097\C,-1.5739412738,-0.2170772725,-0.145678484\C,-0.893 0691083,-1.5750537479,0.2595099214\C,-1.4441545474,0.8095807596,1.0156 201393\C,-3.0585887535,-0.4667448021,-0.481633102\C,-0.8177445372,-2.5 459852322,-0.9333453803\C,0.4800792092,-1.4010276662,0.8698027228\C,-3 .9876319366,-0.9120173331,0.4642173007\C,-3.5476430958,-0.2581089663,- 1.7773505544\C,2.6663116966,-0.9919051396,1.0618763038\C,-5.3269992282 ,-1.1419287343,0.1829816736\C,-4.8844611025,-0.4746642301,-2.111951109 9\C,-3.1061048742,2.705553868,1.374906778\C,2.4266100499,-1.3727030934 ,2.3610943505\C,-5.7518067325,-0.9131740501,-1.1201257344\C,3.96147793 68,-0.5716144067,0.4967313341\C,-2.6260738424,3.8081811182,-0.34580391 57\C,5.140293694,-0.5737376699,1.2655272647\C,4.0341702572,-0.15471249 04,-0.84484717\C,6.3504553513,-0.1724432656,0.7180224024\C,5.239573681 4,0.2485553809,-1.4038770271\C,6.4092642933,0.2430028483,-0.6247041871 \C,7.6553205836,0.6576644675,-1.1942333893\H,-1.5323590726,-2.01711330 95,1.0279814824\H,-0.3858495261,1.023951368,1.1769754067\H,-1.87580185 ,0.4210258151,1.9368655756\H,-0.169072568,-2.144317075,-1.7127947818\H ,-1.8108782765,-2.717463506,-1.3553562003\H,-0.4143788912,-3.507621361 9,-0.6051453918\H,-1.0735394984,1.2328271465,-1.3461187845\H,-2.850973 5107,0.0762312201,-2.5362243257\H,-6.0072314102,-1.4853079723,0.952568 2349\H,-5.2502351183,-0.3096368483,-3.1187484317\H,-3.5280184769,2.336 1566311,2.2987392688\H,3.1161611814,-1.4355347056,3.1897212923\H,-2.62 74009554,4.5773696257,-1.1056342789\H,5.1189457024,-0.8938659151,2.301 3116032\H,3.1301935602,-0.1506828374,-1.4414551546\H,7.2511626537,-0.1 796168386,1.3217592698\H,5.2815660255,0.5684009434,-2.4392901114\\Vers ion=ES64L-G16RevA.03\HF=-1795.444009\RMSD=5.098e-09\RMSF=1.851e-06\Dip ole=-2.1522825,-1.3556486,2.1672732\Quadrupole=-36.8535053,9.590035,27 .2634703,-4.4190392,19.3731265,-4.2058379\PG=C01 [X(C22H17F2N5O1S1)]\\ @ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 20 hours 51 minutes 43.0 seconds. Elapsed time: 0 days 5 hours 13 minutes 18.4 seconds. File lengths (MBytes): RWF= 402 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 10 15:48:07 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-17911.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,0.7646289159,-1.7789626762,2.5716318048 F,0,-3.5779525098,-1.1415344939,1.742135329 F,0,-7.0492232033,-1.1282261279,-1.4220318058 O,0,-0.8825609001,0.2755860176,-1.2789958983 N,0,-2.1232251842,2.0646007661,0.7134948878 N,0,1.5517681196,-1.0203100005,0.2399055093 N,0,-1.8001011881,2.7713685112,-0.4060749753 N,0,-3.4483974775,3.8186109135,0.7362235482 N,0,8.6690327379,0.9952383681,-1.6574052097 C,0,-1.5739412738,-0.2170772725,-0.145678484 C,0,-0.8930691083,-1.5750537479,0.2595099214 C,0,-1.4441545474,0.8095807596,1.0156201393 C,0,-3.0585887535,-0.4667448021,-0.481633102 C,0,-0.8177445372,-2.5459852322,-0.9333453803 C,0,0.4800792092,-1.4010276662,0.8698027228 C,0,-3.9876319366,-0.9120173331,0.4642173007 C,0,-3.5476430958,-0.2581089663,-1.7773505544 C,0,2.6663116966,-0.9919051396,1.0618763038 C,0,-5.3269992282,-1.1419287343,0.1829816736 C,0,-4.8844611025,-0.4746642301,-2.1119511099 C,0,-3.1061048742,2.705553868,1.374906778 C,0,2.4266100499,-1.3727030934,2.3610943505 C,0,-5.7518067325,-0.9131740501,-1.1201257344 C,0,3.9614779368,-0.5716144067,0.4967313341 C,0,-2.6260738424,3.8081811182,-0.3458039157 C,0,5.140293694,-0.5737376699,1.2655272647 C,0,4.0341702572,-0.1547124904,-0.84484717 C,0,6.3504553513,-0.1724432656,0.7180224024 C,0,5.2395736814,0.2485553809,-1.4038770271 C,0,6.4092642933,0.2430028483,-0.6247041871 C,0,7.6553205836,0.6576644675,-1.1942333893 H,0,-1.5323590726,-2.0171133095,1.0279814824 H,0,-0.3858495261,1.023951368,1.1769754067 H,0,-1.87580185,0.4210258151,1.9368655756 H,0,-0.169072568,-2.144317075,-1.7127947818 H,0,-1.8108782765,-2.717463506,-1.3553562003 H,0,-0.4143788912,-3.5076213619,-0.6051453918 H,0,-1.0735394984,1.2328271465,-1.3461187845 H,0,-2.8509735107,0.0762312201,-2.5362243257 H,0,-6.0072314102,-1.4853079723,0.9525682349 H,0,-5.2502351183,-0.3096368483,-3.1187484317 H,0,-3.5280184769,2.3361566311,2.2987392688 H,0,3.1161611814,-1.4355347056,3.1897212923 H,0,-2.6274009554,4.5773696257,-1.1056342789 H,0,5.1189457024,-0.8938659151,2.3013116032 H,0,3.1301935602,-0.1506828374,-1.4414551546 H,0,7.2511626537,-0.1796168386,1.3217592698 H,0,5.2815660255,0.5684009434,-2.4392901114 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7664 calculate D2E/DX2 analytically ! ! R2 R(1,22) 1.7238 calculate D2E/DX2 analytically ! ! R3 R(2,16) 1.3615 calculate D2E/DX2 analytically ! ! R4 R(3,23) 1.3493 calculate D2E/DX2 analytically ! ! R5 R(4,10) 1.416 calculate D2E/DX2 analytically ! ! R6 R(4,38) 0.9784 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3629 calculate D2E/DX2 analytically ! ! R8 R(5,12) 1.4586 calculate D2E/DX2 analytically ! ! R9 R(5,21) 1.347 calculate D2E/DX2 analytically ! ! R10 R(6,15) 1.3001 calculate D2E/DX2 analytically ! ! R11 R(6,18) 1.3852 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) 1.3878 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) 1.4074 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) 1.3875 calculate D2E/DX2 analytically ! ! R44 R(26,45) 1.0843 calculate D2E/DX2 analytically ! ! R45 R(27,29) 1.3886 calculate D2E/DX2 analytically ! ! R46 R(27,46) 1.0831 calculate D2E/DX2 analytically ! ! R47 R(28,30) 1.4068 calculate D2E/DX2 analytically ! ! R48 R(28,47) 1.0844 calculate D2E/DX2 analytically ! ! R49 R(29,30) 1.4055 calculate D2E/DX2 analytically ! ! R50 R(29,48) 1.0845 calculate D2E/DX2 analytically ! ! R51 R(30,31) 1.4314 calculate D2E/DX2 analytically ! ! A1 A(15,1,22) 89.2676 calculate D2E/DX2 analytically ! ! A2 A(10,4,38) 107.4573 calculate D2E/DX2 analytically ! ! A3 A(7,5,12) 120.3972 calculate D2E/DX2 analytically ! ! A4 A(7,5,21) 109.2454 calculate D2E/DX2 analytically ! ! A5 A(12,5,21) 130.3492 calculate D2E/DX2 analytically ! ! A6 A(15,6,18) 112.4434 calculate D2E/DX2 analytically ! ! A7 A(5,7,25) 102.7271 calculate D2E/DX2 analytically ! ! A8 A(21,8,25) 102.7375 calculate D2E/DX2 analytically ! ! A9 A(4,10,11) 107.1772 calculate D2E/DX2 analytically ! ! A10 A(4,10,12) 109.0963 calculate D2E/DX2 analytically ! ! A11 A(4,10,13) 110.6057 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 109.9711 calculate D2E/DX2 analytically ! ! A13 A(11,10,13) 109.4598 calculate D2E/DX2 analytically ! ! A14 A(12,10,13) 110.4716 calculate D2E/DX2 analytically ! ! A15 A(10,11,14) 111.4781 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 113.4357 calculate D2E/DX2 analytically ! ! A17 A(10,11,32) 106.0951 calculate D2E/DX2 analytically ! ! A18 A(14,11,15) 109.9168 calculate D2E/DX2 analytically ! ! A19 A(14,11,32) 108.556 calculate D2E/DX2 analytically ! ! A20 A(15,11,32) 107.086 calculate D2E/DX2 analytically ! ! A21 A(5,12,10) 111.9885 calculate D2E/DX2 analytically ! ! A22 A(5,12,33) 108.2375 calculate D2E/DX2 analytically ! ! A23 A(5,12,34) 107.3186 calculate D2E/DX2 analytically ! ! A24 A(10,12,33) 108.7122 calculate D2E/DX2 analytically ! ! A25 A(10,12,34) 111.2846 calculate D2E/DX2 analytically ! ! A26 A(33,12,34) 109.2226 calculate D2E/DX2 analytically ! ! A27 A(10,13,16) 122.9284 calculate D2E/DX2 analytically ! ! A28 A(10,13,17) 120.8947 calculate D2E/DX2 analytically ! ! A29 A(16,13,17) 116.1765 calculate D2E/DX2 analytically ! ! A30 A(11,14,35) 110.5159 calculate D2E/DX2 analytically ! ! A31 A(11,14,36) 110.713 calculate D2E/DX2 analytically ! ! A32 A(11,14,37) 109.8838 calculate D2E/DX2 analytically ! ! A33 A(35,14,36) 108.8053 calculate D2E/DX2 analytically ! ! A34 A(35,14,37) 108.6047 calculate D2E/DX2 analytically ! ! A35 A(36,14,37) 108.2566 calculate D2E/DX2 analytically ! ! A36 A(1,15,6) 113.3699 calculate D2E/DX2 analytically ! ! A37 A(1,15,11) 120.6853 calculate D2E/DX2 analytically ! ! A38 A(6,15,11) 125.9083 calculate D2E/DX2 analytically ! ! A39 A(2,16,13) 119.2471 calculate D2E/DX2 analytically ! ! A40 A(2,16,19) 116.9176 calculate D2E/DX2 analytically ! ! A41 A(13,16,19) 123.8353 calculate D2E/DX2 analytically ! ! A42 A(13,17,20) 122.236 calculate D2E/DX2 analytically ! ! A43 A(13,17,39) 118.0082 calculate D2E/DX2 analytically ! ! A44 A(20,17,39) 119.7545 calculate D2E/DX2 analytically ! ! A45 A(6,18,22) 114.5055 calculate D2E/DX2 analytically ! ! A46 A(6,18,24) 119.0287 calculate D2E/DX2 analytically ! ! A47 A(22,18,24) 126.4657 calculate D2E/DX2 analytically ! ! A48 A(16,19,23) 117.247 calculate D2E/DX2 analytically ! ! A49 A(16,19,40) 120.9788 calculate D2E/DX2 analytically ! ! A50 A(23,19,40) 121.7742 calculate D2E/DX2 analytically ! ! A51 A(17,20,23) 118.442 calculate D2E/DX2 analytically ! ! A52 A(17,20,41) 121.5066 calculate D2E/DX2 analytically ! ! A53 A(23,20,41) 120.0513 calculate D2E/DX2 analytically ! ! A54 A(5,21,8) 110.5309 calculate D2E/DX2 analytically ! ! A55 A(5,21,42) 122.8187 calculate D2E/DX2 analytically ! ! A56 A(8,21,42) 126.6494 calculate D2E/DX2 analytically ! ! A57 A(1,22,18) 110.4117 calculate D2E/DX2 analytically ! ! A58 A(1,22,43) 120.5458 calculate D2E/DX2 analytically ! ! A59 A(18,22,43) 129.0424 calculate D2E/DX2 analytically ! ! A60 A(3,23,19) 118.5249 calculate D2E/DX2 analytically ! ! A61 A(3,23,20) 119.4126 calculate D2E/DX2 analytically ! ! A62 A(19,23,20) 122.0625 calculate D2E/DX2 analytically ! ! A63 A(18,24,26) 121.7364 calculate D2E/DX2 analytically ! ! A64 A(18,24,27) 119.7003 calculate D2E/DX2 analytically ! ! A65 A(26,24,27) 118.5632 calculate D2E/DX2 analytically ! ! A66 A(7,25,8) 114.7573 calculate D2E/DX2 analytically ! ! A67 A(7,25,44) 121.6484 calculate D2E/DX2 analytically ! ! A68 A(8,25,44) 123.5938 calculate D2E/DX2 analytically ! ! A69 A(24,26,28) 120.9668 calculate D2E/DX2 analytically ! ! A70 A(24,26,45) 120.3821 calculate D2E/DX2 analytically ! ! A71 A(28,26,45) 118.6508 calculate D2E/DX2 analytically ! ! A72 A(24,27,29) 120.9888 calculate D2E/DX2 analytically ! ! A73 A(24,27,46) 118.9003 calculate D2E/DX2 analytically ! ! A74 A(29,27,46) 120.1109 calculate D2E/DX2 analytically ! ! A75 A(26,28,30) 119.9005 calculate D2E/DX2 analytically ! ! A76 A(26,28,47) 120.1883 calculate D2E/DX2 analytically ! ! A77 A(30,28,47) 119.9112 calculate D2E/DX2 analytically ! ! A78 A(27,29,30) 119.8759 calculate D2E/DX2 analytically ! ! A79 A(27,29,48) 120.2407 calculate D2E/DX2 analytically ! ! A80 A(30,29,48) 119.8834 calculate D2E/DX2 analytically ! ! A81 A(28,30,29) 119.7048 calculate D2E/DX2 analytically ! ! A82 A(28,30,31) 120.1131 calculate D2E/DX2 analytically ! ! A83 A(29,30,31) 120.1822 calculate D2E/DX2 analytically ! ! A84 L(9,31,30,47,-1) 179.9951 calculate D2E/DX2 analytically ! ! A85 L(9,31,30,47,-2) 179.9839 calculate D2E/DX2 analytically ! ! D1 D(22,1,15,6) 0.3865 calculate D2E/DX2 analytically ! ! D2 D(22,1,15,11) 178.3157 calculate D2E/DX2 analytically ! ! D3 D(15,1,22,18) -0.1905 calculate D2E/DX2 analytically ! ! D4 D(15,1,22,43) 179.7387 calculate D2E/DX2 analytically ! ! D5 D(38,4,10,11) -160.4144 calculate D2E/DX2 analytically ! ! D6 D(38,4,10,12) -41.3803 calculate D2E/DX2 analytically ! ! D7 D(38,4,10,13) 80.3268 calculate D2E/DX2 analytically ! ! D8 D(12,5,7,25) 178.9325 calculate D2E/DX2 analytically ! ! D9 D(21,5,7,25) -0.1315 calculate D2E/DX2 analytically ! ! D10 D(7,5,12,10) -56.5634 calculate D2E/DX2 analytically ! ! D11 D(7,5,12,33) 63.2604 calculate D2E/DX2 analytically ! ! D12 D(7,5,12,34) -178.9737 calculate D2E/DX2 analytically ! ! D13 D(21,5,12,10) 122.277 calculate D2E/DX2 analytically ! ! D14 D(21,5,12,33) -117.8993 calculate D2E/DX2 analytically ! ! D15 D(21,5,12,34) -0.1333 calculate D2E/DX2 analytically ! ! D16 D(7,5,21,8) -0.1421 calculate D2E/DX2 analytically ! ! D17 D(7,5,21,42) -179.7977 calculate D2E/DX2 analytically ! ! D18 D(12,5,21,8) -179.0827 calculate D2E/DX2 analytically ! ! D19 D(12,5,21,42) 1.2618 calculate D2E/DX2 analytically ! ! D20 D(18,6,15,1) -0.4684 calculate D2E/DX2 analytically ! ! D21 D(18,6,15,11) -178.2696 calculate D2E/DX2 analytically ! ! D22 D(15,6,18,22) 0.323 calculate D2E/DX2 analytically ! ! D23 D(15,6,18,24) -179.6204 calculate D2E/DX2 analytically ! ! D24 D(5,7,25,8) 0.3692 calculate D2E/DX2 analytically ! ! D25 D(5,7,25,44) -179.8798 calculate D2E/DX2 analytically ! ! D26 D(25,8,21,5) 0.3416 calculate D2E/DX2 analytically ! ! D27 D(25,8,21,42) 179.9808 calculate D2E/DX2 analytically ! ! D28 D(21,8,25,7) -0.4531 calculate D2E/DX2 analytically ! ! D29 D(21,8,25,44) 179.8014 calculate D2E/DX2 analytically ! ! D30 D(4,10,11,14) -53.195 calculate D2E/DX2 analytically ! ! D31 D(4,10,11,15) 71.524 calculate D2E/DX2 analytically ! ! D32 D(4,10,11,32) -171.1945 calculate D2E/DX2 analytically ! ! D33 D(12,10,11,14) -171.6633 calculate D2E/DX2 analytically ! ! D34 D(12,10,11,15) -46.9444 calculate D2E/DX2 analytically ! ! D35 D(12,10,11,32) 70.3372 calculate D2E/DX2 analytically ! ! D36 D(13,10,11,14) 66.7986 calculate D2E/DX2 analytically ! ! D37 D(13,10,11,15) -168.4825 calculate D2E/DX2 analytically ! ! D38 D(13,10,11,32) -51.2009 calculate D2E/DX2 analytically ! ! D39 D(4,10,12,5) 65.7187 calculate D2E/DX2 analytically ! ! D40 D(4,10,12,33) -53.8268 calculate D2E/DX2 analytically ! ! D41 D(4,10,12,34) -174.1592 calculate D2E/DX2 analytically ! ! D42 D(11,10,12,5) -177.0016 calculate D2E/DX2 analytically ! ! D43 D(11,10,12,33) 63.453 calculate D2E/DX2 analytically ! ! D44 D(11,10,12,34) -56.8794 calculate D2E/DX2 analytically ! ! D45 D(13,10,12,5) -56.0696 calculate D2E/DX2 analytically ! ! D46 D(13,10,12,33) -175.6151 calculate D2E/DX2 analytically ! ! D47 D(13,10,12,34) 64.0525 calculate D2E/DX2 analytically ! ! D48 D(4,10,13,16) -177.7896 calculate D2E/DX2 analytically ! ! D49 D(4,10,13,17) 2.4546 calculate D2E/DX2 analytically ! ! D50 D(11,10,13,16) 64.3398 calculate D2E/DX2 analytically ! ! D51 D(11,10,13,17) -115.416 calculate D2E/DX2 analytically ! ! D52 D(12,10,13,16) -56.8961 calculate D2E/DX2 analytically ! ! D53 D(12,10,13,17) 123.3481 calculate D2E/DX2 analytically ! ! D54 D(10,11,14,35) 64.6592 calculate D2E/DX2 analytically ! ! D55 D(10,11,14,36) -55.9689 calculate D2E/DX2 analytically ! ! D56 D(10,11,14,37) -175.501 calculate D2E/DX2 analytically ! ! D57 D(15,11,14,35) -62.0072 calculate D2E/DX2 analytically ! ! D58 D(15,11,14,36) 177.3648 calculate D2E/DX2 analytically ! ! D59 D(15,11,14,37) 57.8326 calculate D2E/DX2 analytically ! ! D60 D(32,11,14,35) -178.8318 calculate D2E/DX2 analytically ! ! D61 D(32,11,14,36) 60.5402 calculate D2E/DX2 analytically ! ! D62 D(32,11,14,37) -58.992 calculate D2E/DX2 analytically ! ! D63 D(10,11,15,1) 112.3394 calculate D2E/DX2 analytically ! ! D64 D(10,11,15,6) -70.0077 calculate D2E/DX2 analytically ! ! D65 D(14,11,15,1) -122.1035 calculate D2E/DX2 analytically ! ! D66 D(14,11,15,6) 55.5494 calculate D2E/DX2 analytically ! ! D67 D(32,11,15,1) -4.3626 calculate D2E/DX2 analytically ! ! D68 D(32,11,15,6) 173.2903 calculate D2E/DX2 analytically ! ! D69 D(10,13,16,2) -0.0955 calculate D2E/DX2 analytically ! ! D70 D(10,13,16,19) 179.963 calculate D2E/DX2 analytically ! ! D71 D(17,13,16,2) 179.671 calculate D2E/DX2 analytically ! ! D72 D(17,13,16,19) -0.2705 calculate D2E/DX2 analytically ! ! D73 D(10,13,17,20) -179.9828 calculate D2E/DX2 analytically ! ! D74 D(10,13,17,39) 0.4425 calculate D2E/DX2 analytically ! ! D75 D(16,13,17,20) 0.2456 calculate D2E/DX2 analytically ! ! D76 D(16,13,17,39) -179.3291 calculate D2E/DX2 analytically ! ! D77 D(2,16,19,23) -179.8372 calculate D2E/DX2 analytically ! ! D78 D(2,16,19,40) 0.1708 calculate D2E/DX2 analytically ! ! D79 D(13,16,19,23) 0.1056 calculate D2E/DX2 analytically ! ! D80 D(13,16,19,40) -179.8863 calculate D2E/DX2 analytically ! ! D81 D(13,17,20,23) -0.0628 calculate D2E/DX2 analytically ! ! D82 D(13,17,20,41) -179.9844 calculate D2E/DX2 analytically ! ! D83 D(39,17,20,23) 179.5047 calculate D2E/DX2 analytically ! ! D84 D(39,17,20,41) -0.4169 calculate D2E/DX2 analytically ! ! D85 D(6,18,22,1) -0.0234 calculate D2E/DX2 analytically ! ! D86 D(6,18,22,43) -179.9449 calculate D2E/DX2 analytically ! ! D87 D(24,18,22,1) 179.9151 calculate D2E/DX2 analytically ! ! D88 D(24,18,22,43) -0.0064 calculate D2E/DX2 analytically ! ! D89 D(6,18,24,26) -177.374 calculate D2E/DX2 analytically ! ! D90 D(6,18,24,27) 2.6549 calculate D2E/DX2 analytically ! ! D91 D(22,18,24,26) 2.69 calculate D2E/DX2 analytically ! ! D92 D(22,18,24,27) -177.2811 calculate D2E/DX2 analytically ! ! D93 D(16,19,23,3) -179.9848 calculate D2E/DX2 analytically ! ! D94 D(16,19,23,20) 0.0979 calculate D2E/DX2 analytically ! ! D95 D(40,19,23,3) 0.0071 calculate D2E/DX2 analytically ! ! D96 D(40,19,23,20) -179.9102 calculate D2E/DX2 analytically ! ! D97 D(17,20,23,3) 179.9654 calculate D2E/DX2 analytically ! ! D98 D(17,20,23,19) -0.118 calculate D2E/DX2 analytically ! ! D99 D(41,20,23,3) -0.1119 calculate D2E/DX2 analytically ! ! D100 D(41,20,23,19) 179.8047 calculate D2E/DX2 analytically ! ! D101 D(18,24,26,28) -179.8749 calculate D2E/DX2 analytically ! ! D102 D(18,24,26,45) 0.317 calculate D2E/DX2 analytically ! ! D103 D(27,24,26,28) 0.0964 calculate D2E/DX2 analytically ! ! D104 D(27,24,26,45) -179.7116 calculate D2E/DX2 analytically ! ! D105 D(18,24,27,29) 179.9011 calculate D2E/DX2 analytically ! ! D106 D(18,24,27,46) -0.0119 calculate D2E/DX2 analytically ! ! D107 D(26,24,27,29) -0.0708 calculate D2E/DX2 analytically ! ! D108 D(26,24,27,46) -179.9839 calculate D2E/DX2 analytically ! ! D109 D(24,26,28,30) -0.0577 calculate D2E/DX2 analytically ! ! D110 D(24,26,28,47) -179.964 calculate D2E/DX2 analytically ! ! D111 D(45,26,28,30) 179.7536 calculate D2E/DX2 analytically ! ! D112 D(45,26,28,47) -0.1527 calculate D2E/DX2 analytically ! ! D113 D(24,27,29,30) 0.0069 calculate D2E/DX2 analytically ! ! D114 D(24,27,29,48) -179.9515 calculate D2E/DX2 analytically ! ! D115 D(46,27,29,30) 179.9189 calculate D2E/DX2 analytically ! ! D116 D(46,27,29,48) -0.0395 calculate D2E/DX2 analytically ! ! D117 D(26,28,30,29) -0.0082 calculate D2E/DX2 analytically ! ! D118 D(26,28,30,31) -179.988 calculate D2E/DX2 analytically ! ! D119 D(47,28,30,29) 179.8983 calculate D2E/DX2 analytically ! ! D120 D(47,28,30,31) -0.0814 calculate D2E/DX2 analytically ! ! D121 D(27,29,30,28) 0.0334 calculate D2E/DX2 analytically ! ! D122 D(27,29,30,31) -179.9868 calculate D2E/DX2 analytically ! ! D123 D(48,29,30,28) 179.9919 calculate D2E/DX2 analytically ! ! D124 D(48,29,30,31) -0.0283 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 0.764629 -1.778963 2.571632 2 9 0 -3.577953 -1.141534 1.742135 3 9 0 -7.049223 -1.128226 -1.422032 4 8 0 -0.882561 0.275586 -1.278996 5 7 0 -2.123225 2.064601 0.713495 6 7 0 1.551768 -1.020310 0.239906 7 7 0 -1.800101 2.771369 -0.406075 8 7 0 -3.448397 3.818611 0.736224 9 7 0 8.669033 0.995238 -1.657405 10 6 0 -1.573941 -0.217077 -0.145678 11 6 0 -0.893069 -1.575054 0.259510 12 6 0 -1.444155 0.809581 1.015620 13 6 0 -3.058589 -0.466745 -0.481633 14 6 0 -0.817745 -2.545985 -0.933345 15 6 0 0.480079 -1.401028 0.869803 16 6 0 -3.987632 -0.912017 0.464217 17 6 0 -3.547643 -0.258109 -1.777351 18 6 0 2.666312 -0.991905 1.061876 19 6 0 -5.326999 -1.141929 0.182982 20 6 0 -4.884461 -0.474664 -2.111951 21 6 0 -3.106105 2.705554 1.374907 22 6 0 2.426610 -1.372703 2.361094 23 6 0 -5.751807 -0.913174 -1.120126 24 6 0 3.961478 -0.571614 0.496731 25 6 0 -2.626074 3.808181 -0.345804 26 6 0 5.140294 -0.573738 1.265527 27 6 0 4.034170 -0.154712 -0.844847 28 6 0 6.350455 -0.172443 0.718022 29 6 0 5.239574 0.248555 -1.403877 30 6 0 6.409264 0.243003 -0.624704 31 6 0 7.655321 0.657664 -1.194233 32 1 0 -1.532359 -2.017113 1.027981 33 1 0 -0.385850 1.023951 1.176975 34 1 0 -1.875802 0.421026 1.936866 35 1 0 -0.169073 -2.144317 -1.712795 36 1 0 -1.810878 -2.717464 -1.355356 37 1 0 -0.414379 -3.507621 -0.605145 38 1 0 -1.073539 1.232827 -1.346119 39 1 0 -2.850974 0.076231 -2.536224 40 1 0 -6.007231 -1.485308 0.952568 41 1 0 -5.250235 -0.309637 -3.118748 42 1 0 -3.528018 2.336157 2.298739 43 1 0 3.116161 -1.435535 3.189721 44 1 0 -2.627401 4.577370 -1.105634 45 1 0 5.118946 -0.893866 2.301312 46 1 0 3.130194 -0.150683 -1.441455 47 1 0 7.251163 -0.179617 1.321759 48 1 0 5.281566 0.568401 -2.439290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.466810 0.000000 3 F 8.799380 4.697004 0.000000 4 O 4.664948 4.289592 6.326047 0.000000 5 N 5.154159 3.667920 6.246605 2.951244 0.000000 6 N 2.575284 5.346534 8.760750 3.148391 4.821466 7 N 6.012495 4.804828 6.617574 2.798714 1.362852 8 N 7.242316 5.062774 6.488082 4.816394 2.198443 9 N 9.384058 12.888418 15.862789 9.586138 11.101240 10 C 3.910521 2.904225 5.695435 1.416027 2.499189 11 C 2.852271 3.097534 6.397302 2.406653 3.868652 12 C 3.741718 2.981236 6.412023 2.421941 1.458592 13 C 5.065702 2.381224 4.152959 2.433504 2.951431 14 C 3.921364 4.092606 6.409382 2.843403 5.066939 15 C 1.766359 4.158837 7.875108 3.047156 4.337304 16 C 5.270367 1.361466 3.602502 3.753753 3.521137 17 C 6.310494 3.628793 3.625523 2.763304 3.691647 18 C 2.552493 6.282991 10.028958 4.436295 5.692386 19 C 6.574146 2.343102 2.354211 4.888738 4.563709 20 C 7.453144 4.123792 2.364176 4.155947 4.696321 21 C 6.043643 3.893274 6.170001 4.229904 1.346974 22 C 1.723820 6.040805 10.206039 5.188230 5.935541 23 C 7.539403 3.601434 1.349327 5.014773 5.039436 24 C 3.997843 7.662823 11.190487 5.228352 6.634774 25 C 7.157127 5.455754 6.714956 4.048446 2.101200 26 C 4.722808 8.749707 12.494589 6.593233 7.747534 27 C 5.000042 8.100044 11.141027 4.954582 6.728098 28 C 6.100675 10.028022 13.603115 7.517003 8.763997 29 C 6.319860 9.464593 12.365694 6.123468 7.873506 30 C 6.794617 10.356803 13.551638 7.321193 8.826799 31 C 8.221954 11.749289 14.814348 8.546847 10.061752 32 H 2.777720 2.336901 6.101514 3.316753 4.136232 33 H 3.335415 3.898494 7.469087 2.615066 2.077556 34 H 3.494961 2.318800 6.359769 3.368894 2.063781 35 H 4.400181 4.956065 6.960852 2.559918 5.236467 36 H 4.789077 3.898789 5.474521 3.134637 5.219755 37 H 3.803976 4.595247 7.095772 3.871166 5.975670 38 H 5.272429 4.631090 6.425662 0.978411 2.456765 39 H 6.527214 4.507307 4.507487 2.344145 3.878647 40 H 6.968909 2.577400 2.617629 5.860279 5.267306 41 H 8.409396 5.207377 2.604860 4.775328 5.486464 42 H 5.952772 3.522306 6.184252 4.903528 2.135459 43 H 2.455541 6.855151 11.166814 6.235956 6.770068 44 H 8.088950 6.459041 7.225403 4.645413 3.142838 45 H 4.451578 8.718375 12.727236 7.085499 7.982652 46 H 4.934780 7.491079 10.226265 4.038601 6.095055 47 H 6.796706 10.879878 14.592097 8.551526 9.658449 48 H 7.142981 9.944811 12.488464 6.279210 8.185939 6 7 8 9 10 6 N 0.000000 7 N 5.101877 0.000000 8 N 6.975897 2.262398 0.000000 9 N 7.636601 10.692204 12.670162 0.000000 10 C 3.250218 3.008282 4.536311 10.424660 0.000000 11 C 2.507061 4.489666 5.987368 10.085373 1.572216 12 C 3.595245 2.448781 3.626198 10.462126 1.555470 13 C 4.699196 3.474892 4.472069 11.876739 1.542523 14 C 3.052670 5.432982 7.086316 10.152018 2.572171 15 C 1.300090 4.923005 6.534172 8.898754 2.579136 16 C 5.544997 4.371502 4.769026 12.974208 2.584728 17 C 5.536630 3.756599 4.790360 12.281386 2.561159 18 C 1.385153 6.022122 7.786962 6.883015 4.476415 19 C 6.880078 5.300933 5.333121 14.277374 3.879280 20 C 6.874155 4.791661 5.348513 13.640543 3.859031 21 C 6.071744 2.209496 1.328148 12.279005 3.633384 22 C 2.321416 6.534190 8.006601 7.792517 4.860431 23 C 7.429897 5.449927 5.580458 14.556487 4.346108 24 C 2.464546 6.722082 8.616130 5.408919 5.583839 25 C 6.411844 1.326968 1.359084 11.713769 4.165302 26 C 3.758835 7.883722 9.661185 4.843265 6.870201 27 C 2.843988 6.541651 8.618347 4.844026 5.651871 28 C 4.896414 8.738489 10.580471 3.518798 7.971451 29 C 4.232251 7.544350 9.633596 3.518949 6.944340 30 C 5.093013 8.592678 10.574053 2.595936 8.010787 31 C 6.490432 9.720799 11.705161 1.164516 9.329733 32 H 3.335644 5.005773 6.149147 10.970595 2.149264 33 H 2.968411 2.749477 4.169363 9.488173 2.168208 34 H 4.087219 3.319520 3.931690 11.155359 2.198928 35 H 2.835088 5.341511 7.232439 9.379338 2.853728 36 H 4.090548 5.570326 7.055242 11.122227 2.787721 37 H 3.281244 6.433162 8.042277 10.192711 3.519002 38 H 3.805830 1.943884 4.081958 9.750439 1.947738 39 H 5.319157 3.592441 5.007119 11.589972 2.726087 40 H 7.606746 6.137194 5.892876 15.111512 4.740107 41 H 7.619243 5.362333 5.928732 14.056466 4.728937 42 H 6.427200 3.239001 2.155334 12.892525 4.038886 43 H 3.364692 7.402528 8.758946 7.761293 5.882737 44 H 7.114067 2.106050 2.154574 11.863622 5.001801 45 H 4.121910 8.284751 9.902338 5.642984 7.158250 46 H 2.464681 5.823934 7.985953 5.660257 4.879788 47 H 5.861763 9.675697 11.437188 3.502294 8.946353 48 H 4.859371 7.690061 9.841749 3.502637 7.271562 11 12 13 14 15 11 C 0.000000 12 C 2.561617 0.000000 13 C 2.543053 2.545029 0.000000 14 C 1.539898 3.930735 3.090092 0.000000 15 C 1.512706 2.934404 3.901466 2.499323 0.000000 16 C 3.171410 3.120452 1.398579 3.830303 4.512657 17 C 3.595818 3.655860 1.400567 3.660474 4.953406 18 C 3.695003 4.488143 5.952537 4.305197 2.232462 19 C 4.455692 4.424721 2.458307 4.852931 5.853291 20 C 4.771362 4.823556 2.447817 4.713562 6.207036 21 C 4.946235 2.546739 3.675932 6.176025 5.475387 22 C 3.934193 4.642788 6.244139 4.770300 2.452292 23 C 5.093998 5.107363 2.803640 5.200570 6.560047 24 C 4.962841 5.603375 7.088690 5.365093 3.598228 25 C 5.687612 3.498859 4.298896 6.632548 6.185608 26 C 6.198078 6.732829 8.383656 6.650039 4.749590 27 C 5.245442 5.865428 7.108904 5.409907 4.138223 28 C 7.392307 7.861862 9.489779 7.729412 5.999481 29 C 6.610727 7.130283 8.379838 6.687448 5.526620 30 C 7.577020 8.042876 9.495496 7.752636 6.331795 31 C 8.953958 9.365200 10.796293 9.062244 7.744840 32 H 1.093004 2.828097 2.648010 2.153412 2.110566 33 H 2.802471 1.091787 3.480904 4.169465 2.593205 34 H 2.786327 1.089031 2.834829 4.261543 3.163649 35 H 2.176745 4.218482 3.560802 1.090713 2.764722 36 H 2.180657 4.265684 2.717703 1.092617 3.454392 37 H 2.170620 4.724992 4.031629 1.093235 2.722731 38 H 3.239569 2.427819 2.752508 3.809887 3.776404 39 H 3.791604 3.890057 2.135245 3.685005 4.987908 40 H 5.161690 5.108049 3.433496 5.622498 6.488386 41 H 5.656749 5.729913 3.432546 5.424409 7.066553 42 H 5.137994 2.884323 3.975813 6.451919 5.663325 43 H 4.967850 5.528448 7.248788 5.805893 3.511715 44 H 6.536348 4.482859 5.100823 7.351648 7.021397 45 H 6.385710 6.901378 8.648658 6.959655 4.881139 46 H 4.594427 5.280529 6.270740 4.645629 3.732075 47 H 8.330914 8.756756 10.470226 8.705886 6.895193 48 H 7.071353 7.565044 8.629144 7.012051 6.154918 16 17 18 19 20 16 C 0.000000 17 C 2.376092 0.000000 18 C 6.681208 6.871164 0.000000 19 C 1.387753 2.791084 8.042884 0.000000 20 C 2.762648 1.394968 8.207002 2.430596 0.000000 21 C 3.833180 4.349136 6.862214 4.599585 5.043264 22 C 6.704690 7.352601 1.374930 8.057040 8.617794 23 C 2.371172 2.391525 8.696669 1.389561 1.388631 24 C 7.956461 7.852174 1.474276 9.311257 9.223083 25 C 4.978981 4.408325 7.282289 5.663762 5.153868 26 C 9.169272 9.210807 2.517325 10.538452 10.578889 27 C 8.163116 7.639643 2.491490 9.469030 9.013873 28 C 10.367615 10.208162 3.789811 11.729839 11.589799 29 C 9.485675 8.809732 3.773640 10.775158 10.174502 30 C 10.517380 10.035921 4.287102 11.845264 11.413815 31 C 11.864767 11.255446 5.718507 13.178615 12.624203 32 H 2.750897 3.876255 4.322157 3.984880 4.845092 33 H 4.150763 4.513165 3.659592 5.485802 5.770649 34 H 2.899228 4.129368 4.836608 4.174889 5.123203 35 H 4.565013 3.869973 4.131133 5.585961 5.018163 36 H 3.362847 3.040207 5.372690 4.148723 3.879368 37 H 4.544099 4.663769 4.312591 5.509218 5.608113 38 H 4.045937 2.920623 4.973365 5.105833 4.245604 39 H 3.357272 1.083061 6.672906 3.874106 2.149085 40 H 2.155442 3.874022 8.688253 1.083000 3.416620 41 H 3.846384 2.168138 8.978576 3.405881 1.083820 42 H 3.758637 4.831677 7.139716 4.450825 5.403225 43 H 7.626685 8.394309 2.219661 8.967366 9.645774 44 H 5.869245 4.967887 7.983628 6.454358 5.624059 45 H 9.290049 9.599450 2.749768 10.661455 10.941698 46 H 7.407743 6.687142 2.681326 8.668649 8.049175 47 H 11.295233 11.234983 4.663498 12.666215 12.615498 48 H 9.825478 8.892481 4.640288 11.060886 10.224639 21 22 23 24 25 21 C 0.000000 22 C 6.943751 0.000000 23 C 5.130314 8.900369 0.000000 24 C 7.839755 2.544290 9.852857 0.000000 25 C 2.099300 7.726479 5.714978 7.955395 0.000000 26 C 8.875179 3.033594 11.155465 1.407359 9.061681 27 C 8.005745 3.787587 9.819185 1.406742 7.766107 28 C 9.906609 4.420053 12.263451 2.432184 9.877002 29 C 9.132844 4.971544 11.056246 2.432801 8.698210 30 C 10.030197 5.233262 12.225949 2.812984 9.717284 31 C 11.251783 6.640946 13.499040 4.244404 10.786689 32 H 4.990052 4.226806 4.861768 5.705606 6.084205 33 H 3.204177 3.880209 6.150010 4.680579 3.884507 34 H 2.654903 4.680618 5.113580 6.093698 4.152868 35 H 6.456106 4.891782 5.747512 4.941341 6.583142 36 H 6.208145 5.794540 4.340704 6.430785 6.653403 37 H 7.054753 4.629003 5.956887 5.383530 7.647210 38 H 3.701922 5.725667 5.151949 5.657164 3.169139 39 H 4.719680 7.344115 3.376254 7.485187 4.333125 40 H 5.114512 8.551392 2.165327 10.020868 6.413971 41 H 5.820791 9.491719 2.147166 9.899292 5.615324 42 H 1.080709 7.015492 5.214597 8.233767 3.158159 43 H 7.691473 1.079838 9.873626 2.951798 8.542234 44 H 3.144191 8.541932 6.317293 8.514278 1.081201 45 H 9.025824 2.735239 11.396485 2.167969 9.439375 46 H 7.414944 4.055582 8.920458 2.150531 7.071610 47 H 10.751745 5.077399 13.250589 3.414141 10.781609 48 H 9.458781 5.912897 11.210289 3.415039 8.798274 26 27 28 29 30 26 C 0.000000 27 C 2.419250 0.000000 28 C 1.387548 2.794289 0.000000 29 C 2.794949 1.388574 2.431821 0.000000 30 C 2.418745 2.418204 1.406758 1.405460 0.000000 31 C 3.727215 3.727567 2.459365 2.459096 1.431420 32 H 6.831109 6.161353 8.101706 7.543624 8.420741 33 H 5.753148 5.001359 6.857099 6.237582 7.073154 34 H 7.117995 6.557223 8.337211 7.862498 8.673849 35 H 6.287010 4.730656 7.231971 5.922392 7.082214 36 H 7.731971 6.402570 8.796783 7.649085 8.767494 37 H 6.554501 5.575755 7.657491 6.834765 7.786506 38 H 6.978259 5.316506 7.832698 6.389642 7.582384 39 H 8.873338 7.093610 9.763107 8.171221 9.456941 40 H 11.189112 10.287416 12.429443 11.621090 12.635039 41 H 11.280723 9.560063 12.219478 10.643705 11.936063 42 H 9.201883 8.559980 10.313873 9.743619 10.567753 43 H 2.922726 4.331396 4.262083 5.333497 5.311484 44 H 9.617349 8.175399 10.319319 8.984257 10.033910 45 H 1.084337 3.409018 2.131636 3.879188 3.393959 46 H 3.398122 1.083112 3.877358 2.147158 3.402113 47 H 2.148083 3.878639 1.084354 3.414515 2.162434 48 H 3.879447 2.149683 3.414674 1.084502 2.161090 31 32 33 34 35 31 C 0.000000 32 H 9.823753 0.000000 33 H 8.391497 3.253422 0.000000 34 H 10.035042 2.624604 1.777895 0.000000 35 H 8.327132 3.063753 4.293680 4.776393 0.000000 36 H 10.051188 2.499672 4.737256 4.548962 1.775327 37 H 9.100367 2.477619 4.869489 4.902229 1.773601 38 H 8.749107 4.050800 2.623462 3.475720 3.515340 39 H 10.607602 4.338709 4.556628 4.591119 3.577913 40 H 13.995228 4.506993 6.160087 4.655283 6.451554 41 H 13.084067 5.825242 6.625251 6.122083 5.582201 42 H 11.835762 4.954638 3.585173 2.555093 6.888365 43 H 6.648647 5.159466 4.729090 5.471395 5.943887 44 H 11.004831 7.017025 4.781385 5.205468 7.182833 45 H 4.589039 6.864613 5.936744 7.126588 6.755725 46 H 4.603403 5.596524 4.538557 6.066291 3.864371 47 H 2.682276 8.978472 7.732625 9.167366 8.253996 48 H 2.681948 8.070714 6.738286 8.390493 6.131566 36 37 38 39 40 36 H 0.000000 37 H 1.771264 0.000000 38 H 4.018526 4.843076 0.000000 39 H 3.206396 4.744477 2.431735 0.000000 40 H 4.945109 6.147863 6.083875 4.957019 0.000000 41 H 4.553719 6.319083 4.792306 2.498937 4.304749 42 H 6.468389 7.230286 4.530650 5.379826 4.749975 43 H 6.824719 5.582049 6.726633 8.407056 9.393808 44 H 7.344635 8.397323 3.695711 4.728300 7.239856 45 H 8.044824 6.774724 7.494895 9.373497 11.223223 46 H 5.568659 4.953024 4.426574 6.084765 9.539660 47 H 9.784079 8.576077 8.855125 10.816776 13.327646 48 H 7.891425 7.240292 6.482581 8.147995 11.964923 41 42 43 44 45 41 H 0.000000 42 H 6.270201 0.000000 43 H 10.538549 7.691855 0.000000 44 H 5.900400 4.174195 9.359145 0.000000 45 H 11.714875 9.230549 2.256950 10.077082 0.000000 46 H 8.548109 8.031514 4.806125 7.457691 4.302994 47 H 13.267251 11.111901 4.707956 11.229745 2.452758 48 H 10.590158 10.157887 6.355353 8.966729 4.963665 46 47 48 46 H 0.000000 47 H 4.961711 0.000000 48 H 2.478136 4.310955 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2690227 0.0620588 0.0589316 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3075.1367377950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 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 : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ 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-17911.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 3135. 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 3.11D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1635 722. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1795.44400896 A.U. after 1 cycles NFock= 1 Conv=0.49D-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 0.13206464D+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= 78.3553, EpsInf= 1.7778) 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= 78.3553, EpsInf= 1.7778) 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= 8.71D+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= 5.20D-03 6.67D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 1.10D-05 2.54D-04. 124 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 1.51D-08 1.18D-05. 38 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 1.42D-11 2.82D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 1.22D-14 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 885 with 147 vectors. Isotropic polarizability for W= 0.000000 375.68 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 -- -88.92394 -24.72527 -24.71583 -19.15178 -14.43736 Alpha occ. eigenvalues -- -14.37624 -14.34434 -14.34405 -14.33870 -10.28961 Alpha occ. eigenvalues -- -10.28634 -10.27656 -10.26592 -10.26434 -10.24862 Alpha occ. eigenvalues -- -10.24561 -10.24091 -10.23883 -10.23799 -10.22878 Alpha occ. eigenvalues -- -10.22392 -10.21908 -10.21670 -10.21593 -10.21211 Alpha occ. eigenvalues -- -10.20887 -10.20858 -10.20839 -10.20478 -10.20279 Alpha occ. eigenvalues -- -10.18127 -7.98515 -5.94892 -5.94533 -5.94258 Alpha occ. eigenvalues -- -1.23334 -1.22738 -1.09254 -1.03481 -0.97502 Alpha occ. eigenvalues -- -0.91619 -0.91510 -0.87883 -0.87797 -0.85606 Alpha occ. eigenvalues -- -0.82484 -0.80802 -0.79904 -0.77242 -0.76643 Alpha occ. eigenvalues -- -0.76521 -0.74629 -0.72947 -0.67418 -0.65856 Alpha occ. eigenvalues -- -0.64019 -0.63989 -0.63796 -0.62687 -0.60956 Alpha occ. eigenvalues -- -0.60155 -0.58961 -0.56555 -0.56159 -0.54763 Alpha occ. eigenvalues -- -0.54216 -0.53630 -0.51968 -0.51704 -0.49951 Alpha occ. eigenvalues -- -0.49515 -0.48530 -0.47751 -0.47591 -0.46701 Alpha occ. eigenvalues -- -0.46543 -0.45805 -0.45249 -0.44764 -0.44325 Alpha occ. eigenvalues -- -0.43931 -0.43657 -0.43377 -0.43100 -0.42666 Alpha occ. eigenvalues -- -0.41526 -0.40544 -0.40238 -0.39331 -0.38933 Alpha occ. eigenvalues -- -0.37956 -0.37706 -0.37241 -0.36960 -0.36703 Alpha occ. eigenvalues -- -0.36401 -0.36128 -0.35961 -0.35366 -0.34948 Alpha occ. eigenvalues -- -0.33797 -0.32770 -0.30509 -0.29855 -0.29515 Alpha occ. eigenvalues -- -0.29135 -0.28477 -0.27848 -0.27404 -0.27175 Alpha occ. eigenvalues -- -0.26492 -0.25098 -0.23009 Alpha virt. eigenvalues -- -0.06651 -0.03289 -0.01835 -0.01612 -0.00896 Alpha virt. eigenvalues -- -0.00659 0.00927 0.02753 0.03323 0.03851 Alpha virt. eigenvalues -- 0.07656 0.08193 0.09441 0.10132 0.10344 Alpha virt. eigenvalues -- 0.11879 0.12102 0.12272 0.13145 0.13971 Alpha virt. eigenvalues -- 0.14117 0.14380 0.14682 0.14923 0.15919 Alpha virt. eigenvalues -- 0.16434 0.16878 0.17002 0.17498 0.17606 Alpha virt. eigenvalues -- 0.18141 0.19180 0.19331 0.20151 0.20626 Alpha virt. eigenvalues -- 0.20846 0.21551 0.22129 0.22983 0.23690 Alpha virt. eigenvalues -- 0.24304 0.24739 0.25364 0.26106 0.26913 Alpha virt. eigenvalues -- 0.28360 0.29489 0.29588 0.30410 0.31502 Alpha virt. eigenvalues -- 0.32423 0.32610 0.33661 0.34563 0.35868 Alpha virt. eigenvalues -- 0.36692 0.37457 0.37958 0.39434 0.39630 Alpha virt. eigenvalues -- 0.42216 0.42812 0.43828 0.44193 0.47292 Alpha virt. eigenvalues -- 0.47897 0.48938 0.49186 0.49995 0.50705 Alpha virt. eigenvalues -- 0.51103 0.51519 0.51624 0.52182 0.53208 Alpha virt. eigenvalues -- 0.53413 0.53665 0.53816 0.54064 0.55318 Alpha virt. eigenvalues -- 0.55930 0.56151 0.56431 0.57253 0.57432 Alpha virt. eigenvalues -- 0.57885 0.58017 0.58293 0.58707 0.59216 Alpha virt. eigenvalues -- 0.59521 0.59777 0.60652 0.61167 0.61443 Alpha virt. eigenvalues -- 0.62366 0.63408 0.63529 0.64278 0.64518 Alpha virt. eigenvalues -- 0.64622 0.64812 0.64989 0.65329 0.66526 Alpha virt. eigenvalues -- 0.67353 0.68441 0.69816 0.70105 0.71235 Alpha virt. eigenvalues -- 0.71567 0.72648 0.73116 0.73633 0.74765 Alpha virt. eigenvalues -- 0.75878 0.76435 0.77299 0.77349 0.77786 Alpha virt. eigenvalues -- 0.78260 0.78765 0.78847 0.79506 0.79627 Alpha virt. eigenvalues -- 0.80501 0.80822 0.81440 0.81869 0.82494 Alpha virt. eigenvalues -- 0.82741 0.82975 0.83316 0.84408 0.85132 Alpha virt. eigenvalues -- 0.85786 0.85947 0.86586 0.86851 0.87340 Alpha virt. eigenvalues -- 0.87864 0.88348 0.88970 0.89216 0.90560 Alpha virt. eigenvalues -- 0.91452 0.92032 0.93111 0.93764 0.94173 Alpha virt. eigenvalues -- 0.94666 0.95106 0.96335 0.96891 0.97674 Alpha virt. eigenvalues -- 0.97966 0.98575 0.99463 1.00622 1.01343 Alpha virt. eigenvalues -- 1.02641 1.03905 1.04455 1.05981 1.08076 Alpha virt. eigenvalues -- 1.09556 1.10698 1.11620 1.12093 1.13135 Alpha virt. eigenvalues -- 1.13940 1.14545 1.15588 1.16351 1.16740 Alpha virt. eigenvalues -- 1.17721 1.18386 1.20039 1.20972 1.21341 Alpha virt. eigenvalues -- 1.22029 1.22576 1.24797 1.25983 1.26844 Alpha virt. eigenvalues -- 1.27213 1.27649 1.29694 1.29895 1.31399 Alpha virt. eigenvalues -- 1.32035 1.33000 1.33738 1.34684 1.35030 Alpha virt. eigenvalues -- 1.35371 1.36472 1.36833 1.37131 1.37348 Alpha virt. eigenvalues -- 1.37923 1.38426 1.38762 1.39979 1.40563 Alpha virt. eigenvalues -- 1.41639 1.42617 1.43048 1.43655 1.45009 Alpha virt. eigenvalues -- 1.45744 1.46627 1.47440 1.48222 1.49097 Alpha virt. eigenvalues -- 1.50614 1.51183 1.52234 1.52601 1.54227 Alpha virt. eigenvalues -- 1.55663 1.57258 1.58914 1.61684 1.62564 Alpha virt. eigenvalues -- 1.63871 1.65318 1.67098 1.67752 1.69772 Alpha virt. eigenvalues -- 1.71194 1.72128 1.73893 1.74064 1.74713 Alpha virt. eigenvalues -- 1.75544 1.75892 1.76819 1.77008 1.78534 Alpha virt. eigenvalues -- 1.79126 1.79931 1.80188 1.80740 1.81143 Alpha virt. eigenvalues -- 1.81449 1.82328 1.83944 1.84291 1.84990 Alpha virt. eigenvalues -- 1.85994 1.87130 1.88239 1.88948 1.89788 Alpha virt. eigenvalues -- 1.90656 1.91138 1.91243 1.92400 1.92584 Alpha virt. eigenvalues -- 1.93075 1.93199 1.94014 1.94707 1.95400 Alpha virt. eigenvalues -- 1.96242 1.96283 1.96992 1.97221 1.98899 Alpha virt. eigenvalues -- 1.99278 2.00092 2.02028 2.02639 2.04009 Alpha virt. eigenvalues -- 2.04599 2.05177 2.05583 2.06102 2.07126 Alpha virt. eigenvalues -- 2.07284 2.08733 2.09789 2.10483 2.11228 Alpha virt. eigenvalues -- 2.11471 2.12151 2.13495 2.14369 2.14916 Alpha virt. eigenvalues -- 2.16201 2.16970 2.18536 2.19906 2.21248 Alpha virt. eigenvalues -- 2.21892 2.23128 2.23657 2.24906 2.25099 Alpha virt. eigenvalues -- 2.26070 2.26459 2.27005 2.27229 2.29254 Alpha virt. eigenvalues -- 2.29313 2.30016 2.30341 2.31043 2.32203 Alpha virt. eigenvalues -- 2.33622 2.34288 2.35174 2.36282 2.37233 Alpha virt. eigenvalues -- 2.37752 2.38959 2.39731 2.40052 2.40410 Alpha virt. eigenvalues -- 2.41095 2.43176 2.44623 2.45054 2.46055 Alpha virt. eigenvalues -- 2.47132 2.47991 2.48230 2.49109 2.49360 Alpha virt. eigenvalues -- 2.49659 2.51683 2.52435 2.53286 2.55059 Alpha virt. eigenvalues -- 2.56117 2.56372 2.57126 2.57641 2.57940 Alpha virt. eigenvalues -- 2.58218 2.58904 2.59283 2.60179 2.60490 Alpha virt. eigenvalues -- 2.60970 2.63117 2.64034 2.64872 2.65261 Alpha virt. eigenvalues -- 2.66946 2.67508 2.68015 2.68101 2.69355 Alpha virt. eigenvalues -- 2.70782 2.72031 2.74190 2.74776 2.75288 Alpha virt. eigenvalues -- 2.76202 2.77680 2.78320 2.79346 2.81191 Alpha virt. eigenvalues -- 2.81993 2.82914 2.83165 2.85913 2.87899 Alpha virt. eigenvalues -- 2.88948 2.90421 2.90574 2.92557 2.93247 Alpha virt. eigenvalues -- 2.95105 2.96929 3.00058 3.02831 3.04108 Alpha virt. eigenvalues -- 3.05112 3.05527 3.07387 3.09134 3.11694 Alpha virt. eigenvalues -- 3.12498 3.17101 3.17718 3.18766 3.18992 Alpha virt. eigenvalues -- 3.22775 3.24893 3.25314 3.29925 3.31128 Alpha virt. eigenvalues -- 3.34501 3.35450 3.38125 3.39461 3.44573 Alpha virt. eigenvalues -- 3.45825 3.46578 3.46949 3.48681 3.50953 Alpha virt. eigenvalues -- 3.53220 3.54639 3.55793 3.76790 3.77521 Alpha virt. eigenvalues -- 3.82312 3.94818 4.00735 4.04034 4.04737 Alpha virt. eigenvalues -- 4.06949 4.08659 4.12180 4.13140 4.14093 Alpha virt. eigenvalues -- 4.14674 4.17224 4.20340 4.26532 4.29945 Alpha virt. eigenvalues -- 4.33395 4.35721 4.39465 4.41356 4.41526 Alpha virt. eigenvalues -- 4.42438 4.46370 4.50720 4.56598 4.62339 Alpha virt. eigenvalues -- 4.62506 4.73490 4.83976 4.89244 5.26712 Alpha virt. eigenvalues -- 5.63749 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.388991 -0.000077 -0.000000 -0.000013 0.000015 -0.084301 2 F -0.000077 9.101551 -0.000001 0.000014 -0.000321 -0.000000 3 F -0.000000 -0.000001 9.086619 0.000000 -0.000000 -0.000000 4 O -0.000013 0.000014 0.000000 8.234061 -0.005135 0.003520 5 N 0.000015 -0.000321 -0.000000 -0.005135 6.699920 0.000009 6 N -0.084301 -0.000000 -0.000000 0.003520 0.000009 6.916879 7 N -0.000001 -0.000002 -0.000000 -0.018333 0.259583 0.000003 8 N 0.000000 0.000001 -0.000000 -0.000016 -0.074046 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001439 0.001052 0.000000 0.218445 -0.033961 -0.003117 11 C -0.060240 -0.006980 -0.000000 -0.059363 0.003311 -0.058884 12 C 0.002251 -0.004353 -0.000000 -0.041031 0.238338 -0.003373 13 C -0.000145 -0.057933 0.000030 -0.050686 -0.006416 0.000052 14 C 0.003002 0.000085 -0.000000 -0.003304 -0.000069 -0.006539 15 C 0.284153 0.000014 0.000000 -0.003048 0.000287 0.437070 16 C -0.000070 0.271564 0.003291 0.002981 -0.000396 0.000000 17 C 0.000004 0.002875 0.003103 -0.007082 0.001101 0.000001 18 C -0.075846 0.000000 -0.000000 0.000311 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-0.000005 20 C 0.000001 -0.000060 -0.032841 0.005847 0.367345 0.000001 21 C 0.000000 0.001280 0.000000 0.000001 -0.000000 0.389087 22 C -0.000069 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.003442 -0.031600 -0.036612 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000730 0.000011 -0.000000 0.000000 0.005180 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 -0.000042 34 H -0.000006 0.000073 -0.000043 -0.000000 0.000000 0.001945 35 H -0.029307 -0.000168 0.000042 0.000000 -0.000000 -0.000000 36 H -0.028597 -0.000047 0.000026 -0.000001 -0.000003 -0.000000 37 H 0.591382 0.000003 0.000007 -0.000000 0.000000 0.000000 38 H 0.000003 0.364315 -0.000052 -0.000000 0.000001 -0.000022 39 H 0.000007 -0.000052 0.573312 0.000010 -0.005296 -0.000000 40 H -0.000000 -0.000000 0.000010 0.559450 -0.000122 0.000002 41 H 0.000000 0.000001 -0.005296 -0.000122 0.574098 -0.000000 42 H 0.000000 -0.000022 -0.000000 0.000002 -0.000000 0.503884 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 -0.000130 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 -0.030763 0.000000 -0.000021 0.000147 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000004 0.000000 0.000236 -0.000000 -0.000000 5 N 0.000000 0.005180 -0.000000 -0.000000 0.000000 0.000000 6 N 0.004496 -0.000000 -0.000009 0.019104 0.000001 -0.000003 7 N 0.000000 -0.048099 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.041313 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000001 -0.000000 0.000559 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 0.002157 -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 -0.012455 -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 0.005775 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.357212 -0.000000 0.005166 0.000668 0.000006 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.007399 0.000000 -0.034453 -0.042750 0.002994 0.003261 25 C 0.000000 0.399175 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002757 -0.000000 0.367302 0.005188 -0.030116 0.000546 27 C -0.000243 0.000000 0.005283 0.369981 0.000614 -0.030553 28 C 0.000109 0.000000 -0.035733 0.000479 0.373935 0.004422 29 C 0.000003 -0.000000 0.000541 -0.038060 0.004342 0.374620 30 C -0.000000 -0.000000 0.003742 0.004017 -0.041852 -0.042760 31 C 0.000000 0.000000 -0.000222 -0.000206 -0.006482 -0.006651 32 H -0.000003 -0.000000 0.000000 0.000000 -0.000000 -0.000000 33 H -0.000005 -0.000002 -0.000000 0.000015 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 0.000177 -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 -0.000130 -0.000000 -0.000000 0.000000 0.000000 43 H 0.506207 -0.000000 0.002155 -0.000012 -0.000001 0.000000 44 H -0.000000 0.536766 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002155 -0.000000 0.583771 -0.000144 -0.005157 0.000016 46 H -0.000012 -0.000000 -0.000144 0.574206 0.000015 -0.005196 47 H -0.000001 0.000000 -0.005157 0.000015 0.569450 -0.000146 48 H 0.000000 0.000000 0.000016 -0.005196 -0.000146 0.571378 Mulliken charges: 1 1 S 0.261332 2 F -0.301706 3 F -0.300307 4 O -0.588300 5 N -0.259139 6 N -0.469010 7 N -0.324640 8 N -0.500292 9 N -0.535355 10 C 0.245486 11 C -0.098763 12 C -0.070846 13 C 0.030848 14 C -0.312945 15 C 0.065068 16 C 0.318565 17 C -0.130421 18 C 0.255850 19 C -0.193322 20 C -0.144559 21 C 0.285554 22 C -0.339690 23 C 0.354973 24 C 0.096284 25 C 0.230141 26 C -0.135605 27 C -0.125323 28 C -0.093077 29 C -0.087073 30 C 0.090788 31 C 0.253933 32 H 0.127424 33 H 0.165371 34 H 0.155541 35 H 0.132930 36 H 0.117114 37 H 0.116730 38 H 0.334490 39 H 0.122586 40 H 0.137798 41 H 0.125072 42 H 0.167841 43 H 0.167768 44 H 0.142796 45 H 0.120218 46 H 0.125168 47 H 0.132018 48 H 0.130686 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.261332 2 F -0.301706 3 F -0.300307 4 O -0.253811 5 N -0.259139 6 N -0.469010 7 N -0.324640 8 N -0.500292 9 N -0.535355 10 C 0.245486 11 C 0.028662 12 C 0.250067 13 C 0.030848 14 C 0.053829 15 C 0.065068 16 C 0.318565 17 C -0.007835 18 C 0.255850 19 C -0.055524 20 C -0.019487 21 C 0.453395 22 C -0.171921 23 C 0.354973 24 C 0.096284 25 C 0.372936 26 C -0.015387 27 C -0.000155 28 C 0.038941 29 C 0.043613 30 C 0.090788 31 C 0.253933 APT charges: 1 1 S -0.237770 2 F -0.671088 3 F -0.707918 4 O -0.914626 5 N -0.339751 6 N -0.680995 7 N -0.433899 8 N -0.640649 9 N -0.646260 10 C 0.724935 11 C 0.075787 12 C 0.323477 13 C -0.265104 14 C 0.020574 15 C 0.514987 16 C 0.737192 17 C 0.049221 18 C 0.077007 19 C -0.263000 20 C -0.200101 21 C 0.413570 22 C -0.011415 23 C 0.838288 24 C 0.431488 25 C 0.336749 26 C -0.228711 27 C -0.255998 28 C 0.107477 29 C 0.136562 30 C -0.203760 31 C 0.556661 32 H -0.000610 33 H -0.022240 34 H 0.053836 35 H 0.023147 36 H -0.015653 37 H -0.022936 38 H 0.508859 39 H 0.105190 40 H 0.099463 41 H 0.065370 42 H 0.112279 43 H 0.119213 44 H 0.073704 45 H 0.053137 46 H 0.099021 47 H 0.053940 48 H 0.051349 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.237770 2 F -0.671088 3 F -0.707918 4 O -0.405766 5 N -0.339751 6 N -0.680995 7 N -0.433899 8 N -0.640649 9 N -0.646260 10 C 0.724935 11 C 0.075176 12 C 0.355072 13 C -0.265104 14 C 0.005131 15 C 0.514987 16 C 0.737192 17 C 0.154411 18 C 0.077007 19 C -0.163537 20 C -0.134730 21 C 0.525850 22 C 0.107799 23 C 0.838288 24 C 0.431488 25 C 0.410453 26 C -0.175573 27 C -0.156977 28 C 0.161416 29 C 0.187911 30 C -0.203760 31 C 0.556661 Electronic spatial extent (au): = 17593.8616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4705 Y= -3.4457 Z= 5.5087 Tot= 8.4938 Quadrupole moment (field-independent basis, Debye-Ang): XX= -253.1529 YY= -190.6846 ZZ= -166.9131 XY= -5.9437 XZ= 26.0576 YZ= -5.6570 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -49.5694 YY= 12.8989 ZZ= 36.6704 XY= -5.9437 XZ= 26.0576 YZ= -5.6570 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -638.7876 YYY= 6.1275 ZZZ= -36.5838 XYY= 13.3549 XXY= -145.0414 XXZ= 231.1193 XZZ= -28.1142 YZZ= 15.3395 YYZ= -36.3902 XYZ= 25.8951 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26044.6015 YYYY= -3113.9795 ZZZZ= -1954.9555 XXXY= -792.2408 XXXZ= 1682.5460 YYYX= 362.8423 YYYZ= 35.3349 ZZZX= 27.8780 ZZZY= 150.4064 XXYY= -3942.8876 XXZZ= -3421.9757 YYZZ= -830.8554 XXYZ= 105.0195 YYXZ= 59.6729 ZZXY= -56.2387 N-N= 3.075136737795D+03 E-N=-1.035113211824D+04 KE= 1.781547813516D+03 Exact polarizability: 506.837 52.061 240.557 -41.898 -67.786 379.645 Approx polarizability: 571.024 59.564 282.322 -57.041 -90.461 493.951 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 --- -3.6626 -1.0783 -0.0022 -0.0018 -0.0009 7.3026 Low frequencies --- 10.4087 14.4448 22.7707 Diagonal vibrational polarizability: 71.6164881 194.8734524 78.8904727 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 -- 10.1728 14.2960 22.7083 Red. masses -- 5.4646 5.3150 7.7574 Frc consts -- 0.0003 0.0006 0.0024 IR Inten -- 0.3607 0.3116 0.4179 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.09 -0.01 -0.02 -0.10 -0.05 -0.03 0.03 -0.10 2 9 0.01 0.06 0.03 0.04 0.02 0.02 0.10 0.02 0.02 3 9 -0.03 0.04 0.08 -0.05 0.07 0.11 -0.06 -0.07 0.20 4 8 -0.00 -0.07 -0.04 -0.02 -0.05 -0.06 -0.07 0.06 -0.11 5 7 0.06 0.00 -0.07 0.06 -0.01 -0.04 -0.04 0.02 -0.05 6 7 -0.02 -0.03 0.01 -0.01 -0.03 -0.03 0.03 0.06 -0.07 7 7 0.07 -0.03 -0.09 0.05 -0.02 -0.05 -0.14 0.03 -0.07 8 7 0.10 0.03 -0.10 0.09 0.01 -0.02 -0.11 -0.03 0.02 9 7 -0.06 0.16 0.05 -0.02 0.12 0.08 0.17 -0.13 0.17 10 6 0.01 -0.03 -0.02 0.00 -0.03 -0.04 -0.01 0.04 -0.08 11 6 -0.01 -0.03 0.00 -0.01 -0.04 -0.05 0.02 0.05 -0.12 12 6 0.04 -0.01 -0.05 0.05 -0.02 -0.05 0.02 0.04 -0.09 13 6 -0.00 -0.01 0.01 -0.01 -0.01 0.00 -0.02 0.01 -0.01 14 6 -0.03 -0.06 0.02 -0.02 -0.03 -0.05 0.05 0.09 -0.15 15 6 -0.01 -0.04 0.00 -0.01 -0.05 -0.04 0.01 0.05 -0.10 16 6 0.00 0.03 0.03 0.01 0.02 0.03 0.03 0.00 0.04 17 6 -0.02 -0.04 0.01 -0.04 -0.00 0.01 -0.09 -0.01 0.01 18 6 -0.01 -0.05 0.00 -0.02 -0.03 -0.02 0.01 0.04 -0.04 19 6 -0.01 0.05 0.06 -0.01 0.04 0.06 0.02 -0.03 0.11 20 6 -0.02 -0.02 0.03 -0.05 0.02 0.05 -0.11 -0.04 0.08 21 6 0.08 0.04 -0.08 0.09 0.01 -0.02 -0.02 -0.02 0.01 22 6 -0.01 -0.08 -0.01 -0.02 -0.07 -0.03 -0.02 0.03 -0.05 23 6 -0.02 0.02 0.06 -0.04 0.04 0.07 -0.05 -0.05 0.13 24 6 -0.02 -0.01 0.01 -0.02 0.00 0.00 0.04 0.01 -0.00 25 6 0.09 -0.02 -0.11 0.07 -0.01 -0.04 -0.17 -0.01 -0.03 26 6 0.01 -0.18 -0.04 -0.06 0.21 0.08 0.02 -0.07 0.02 27 6 -0.06 0.19 0.07 0.03 -0.17 -0.05 0.08 0.07 0.02 28 6 0.01 -0.14 -0.03 -0.06 0.23 0.10 0.05 -0.11 0.07 29 6 -0.07 0.24 0.08 0.03 -0.15 -0.03 0.12 0.03 0.06 30 6 -0.04 0.07 0.03 -0.02 0.06 0.04 0.10 -0.06 0.08 31 6 -0.05 0.12 0.04 -0.02 0.09 0.07 0.13 -0.10 0.13 32 1 -0.02 -0.01 0.01 -0.01 -0.04 -0.05 0.03 0.01 -0.14 33 1 0.05 -0.02 -0.07 0.05 -0.04 -0.08 0.03 0.08 -0.15 34 1 0.05 0.03 -0.03 0.06 -0.01 -0.04 0.09 0.03 -0.06 35 1 -0.02 -0.08 0.02 -0.01 -0.03 -0.05 0.05 0.12 -0.13 36 1 -0.03 -0.05 0.02 -0.02 -0.01 -0.06 0.06 0.09 -0.17 37 1 -0.05 -0.06 0.04 -0.04 -0.04 -0.06 0.05 0.08 -0.18 38 1 0.02 -0.07 -0.06 -0.00 -0.04 -0.06 -0.11 0.05 -0.11 39 1 -0.02 -0.07 -0.01 -0.05 -0.02 -0.01 -0.14 0.00 -0.02 40 1 -0.00 0.08 0.07 0.01 0.06 0.08 0.07 -0.04 0.15 41 1 -0.04 -0.04 0.03 -0.08 0.02 0.06 -0.16 -0.05 0.10 42 1 0.08 0.07 -0.06 0.10 0.02 -0.01 0.05 -0.03 0.04 43 1 -0.00 -0.08 -0.01 -0.02 -0.10 -0.03 -0.04 0.01 -0.04 44 1 0.09 -0.03 -0.13 0.07 -0.01 -0.05 -0.25 -0.01 -0.03 45 1 0.05 -0.36 -0.10 -0.10 0.37 0.13 -0.02 -0.12 0.01 46 1 -0.09 0.32 0.11 0.07 -0.33 -0.10 0.10 0.13 -0.00 47 1 0.03 -0.27 -0.07 -0.10 0.40 0.16 0.04 -0.18 0.08 48 1 -0.10 0.40 0.13 0.07 -0.28 -0.07 0.15 0.07 0.07 4 5 6 A A A Frequencies -- 36.8726 40.8602 49.3029 Red. masses -- 9.2952 7.7329 7.4498 Frc consts -- 0.0074 0.0076 0.0107 IR Inten -- 0.2569 1.9360 0.3213 Atom AN X Y Z X Y Z X Y Z 1 16 0.05 0.01 0.04 0.03 -0.14 -0.02 -0.07 0.22 0.03 2 9 0.01 0.00 -0.01 -0.05 0.35 0.07 -0.01 0.07 -0.01 3 9 -0.02 0.36 0.03 0.07 -0.13 -0.07 -0.01 0.06 -0.01 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 -0.01 0.03 0.02 0.01 -0.14 -0.06 7 7 -0.13 -0.09 -0.04 -0.15 0.02 -0.04 -0.11 -0.11 -0.04 8 7 -0.27 -0.24 -0.09 -0.08 -0.01 0.10 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 0.06 0.07 -0.01 0.06 -0.08 -0.05 13 6 0.05 -0.02 -0.00 0.02 0.06 0.00 0.01 -0.05 -0.04 14 6 0.04 -0.07 0.05 -0.04 0.02 0.04 0.01 -0.08 -0.05 15 6 0.04 -0.03 0.03 0.00 0.00 0.01 -0.01 -0.05 -0.04 16 6 0.02 0.04 -0.00 -0.01 0.18 0.02 -0.01 0.03 -0.02 17 6 0.06 0.02 -0.00 0.07 -0.12 -0.05 0.02 -0.10 -0.06 18 6 0.04 -0.02 0.02 0.02 -0.07 -0.01 -0.02 0.01 -0.02 19 6 -0.00 0.16 0.01 0.00 0.13 0.00 -0.02 0.07 -0.01 20 6 0.04 0.14 0.01 0.09 -0.18 -0.07 0.02 -0.07 -0.05 21 6 -0.14 -0.17 -0.05 0.03 0.02 0.10 0.20 -0.01 0.19 22 6 0.05 0.01 0.02 0.04 -0.17 -0.03 -0.07 0.21 0.03 23 6 0.00 0.22 0.02 0.06 -0.06 -0.05 -0.00 0.02 -0.03 24 6 0.04 -0.02 0.01 0.01 -0.05 -0.01 -0.01 -0.03 -0.02 25 6 -0.26 -0.18 -0.09 -0.19 -0.01 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 0.00 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 -0.02 0.04 -0.02 0.08 0.03 -0.00 -0.07 -0.06 33 1 0.02 0.03 -0.04 0.06 0.10 -0.08 0.07 -0.08 -0.11 34 1 0.08 -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 -0.00 0.03 0.02 -0.09 -0.04 36 1 0.04 -0.07 0.06 -0.04 0.03 0.05 0.01 -0.07 -0.06 37 1 0.03 -0.06 0.07 -0.05 0.02 0.06 0.00 -0.08 -0.04 38 1 0.02 -0.07 -0.02 -0.04 0.02 -0.05 -0.04 -0.09 -0.08 39 1 0.08 -0.02 -0.00 0.10 -0.21 -0.06 0.03 -0.16 -0.07 40 1 -0.03 0.22 0.01 -0.02 0.22 0.02 -0.03 0.14 0.00 41 1 0.04 0.18 0.02 0.13 -0.32 -0.11 0.02 -0.11 -0.06 42 1 -0.10 -0.18 -0.04 0.13 0.04 0.15 0.35 0.02 0.27 43 1 0.05 0.03 0.03 0.06 -0.26 -0.06 -0.10 0.37 0.08 44 1 -0.34 -0.21 -0.12 -0.30 -0.04 -0.01 -0.12 -0.06 0.09 45 1 0.05 -0.01 -0.00 0.01 0.01 0.00 -0.02 -0.07 -0.03 46 1 0.02 -0.03 0.01 0.01 -0.09 -0.02 -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 -0.01 0.01 -0.00 7 8 9 A A A Frequencies -- 56.4704 66.1504 71.9951 Red. masses -- 9.1911 6.2090 7.2140 Frc consts -- 0.0173 0.0160 0.0220 IR Inten -- 1.2559 0.3882 0.6514 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.15 0.02 -0.04 0.04 -0.03 0.12 -0.01 -0.04 2 9 -0.01 0.00 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 0.07 0.08 0.06 0.25 0.09 0.19 -0.01 -0.05 0.02 8 7 -0.10 -0.01 -0.10 -0.09 -0.17 -0.06 0.07 0.07 0.01 9 7 -0.02 0.39 0.19 0.02 -0.08 0.00 0.21 -0.04 0.18 10 6 -0.02 0.05 0.04 0.01 -0.03 -0.02 -0.07 -0.06 0.05 11 6 -0.02 0.04 0.02 -0.00 -0.05 -0.06 -0.02 -0.02 0.09 12 6 -0.03 0.05 0.04 0.05 -0.06 0.01 -0.12 -0.05 0.05 13 6 -0.02 0.04 0.03 0.00 -0.00 0.00 -0.07 -0.08 0.03 14 6 -0.08 0.03 0.03 0.00 -0.01 -0.09 -0.09 -0.10 0.15 15 6 0.00 0.01 -0.02 -0.01 -0.04 -0.05 0.02 0.03 -0.01 16 6 -0.01 0.01 0.02 -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 -0.04 -0.05 0.09 -0.01 0.09 0.01 -0.11 23 6 0.00 -0.03 0.02 0.00 -0.01 0.02 -0.08 0.02 -0.03 24 6 0.05 -0.23 -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 0.00 0.04 0.03 -0.01 29 6 0.07 -0.16 -0.06 -0.01 0.05 0.00 0.12 0.06 -0.05 30 6 0.04 -0.06 -0.01 -0.01 0.02 0.00 0.09 0.03 -0.01 31 6 0.01 0.16 0.08 0.00 -0.03 0.00 0.14 -0.00 0.07 32 1 -0.01 0.06 0.05 -0.01 -0.06 -0.07 0.03 0.02 0.16 33 1 -0.03 0.04 0.06 0.05 -0.07 -0.01 -0.12 -0.06 0.10 34 1 -0.05 0.05 0.03 0.07 -0.08 0.01 -0.17 -0.03 0.03 35 1 -0.11 0.02 -0.00 0.01 0.01 -0.07 -0.17 -0.13 0.06 36 1 -0.10 0.03 0.07 0.00 0.01 -0.10 -0.12 -0.17 0.25 37 1 -0.08 0.03 0.02 -0.00 -0.02 -0.11 -0.02 -0.06 0.18 38 1 0.02 0.06 0.06 0.07 0.02 0.05 -0.07 -0.06 0.05 39 1 -0.02 0.09 0.05 0.03 -0.17 -0.04 0.01 -0.19 0.01 40 1 0.01 -0.07 0.01 -0.03 0.18 0.06 -0.16 0.12 -0.02 41 1 -0.01 0.03 0.03 0.03 -0.19 -0.03 0.02 -0.11 -0.05 42 1 -0.21 -0.04 -0.13 -0.31 -0.33 -0.23 -0.06 0.08 0.01 43 1 0.02 0.03 -0.04 -0.06 0.15 0.01 0.13 -0.01 -0.14 44 1 0.08 0.06 0.00 0.26 0.10 0.20 0.13 0.02 0.02 45 1 0.03 -0.23 -0.08 -0.04 0.03 -0.00 -0.03 0.04 -0.07 46 1 0.09 -0.27 -0.13 -0.02 0.07 -0.01 0.11 0.09 -0.13 47 1 0.01 -0.08 -0.00 -0.03 0.01 0.01 0.01 0.01 0.02 48 1 0.08 -0.13 -0.05 -0.00 0.05 0.00 0.16 0.07 -0.05 10 11 12 A A A Frequencies -- 95.5396 123.6769 138.2402 Red. masses -- 5.8010 4.2229 7.9404 Frc consts -- 0.0312 0.0381 0.0894 IR Inten -- 3.3517 3.6590 7.3551 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.01 0.02 0.01 -0.01 0.02 0.01 -0.04 0.05 2 9 -0.02 -0.01 -0.03 0.09 -0.02 -0.07 0.13 -0.05 -0.02 3 9 -0.09 0.13 0.05 -0.01 -0.00 0.05 0.05 0.10 0.07 4 8 -0.06 0.03 -0.05 0.02 -0.07 -0.12 0.07 0.04 0.05 5 7 -0.10 -0.01 -0.05 -0.02 0.02 -0.07 -0.05 0.01 -0.01 6 7 0.05 0.08 0.07 -0.02 0.03 0.02 -0.09 0.06 0.05 7 7 -0.01 0.06 0.02 0.00 0.15 0.02 -0.03 0.00 -0.00 8 7 0.03 0.09 0.04 -0.04 -0.00 0.12 0.00 0.05 -0.01 9 7 -0.09 0.12 -0.13 0.01 -0.00 0.03 0.09 -0.02 0.38 10 6 -0.03 -0.02 -0.05 0.02 -0.00 -0.08 0.04 0.01 0.02 11 6 0.06 0.03 -0.04 -0.02 0.02 0.06 0.01 -0.00 0.01 12 6 -0.11 -0.01 -0.04 0.04 0.04 -0.13 -0.04 0.02 0.03 13 6 -0.02 -0.11 -0.06 0.02 0.00 -0.08 0.07 -0.04 -0.02 14 6 0.21 0.07 -0.06 -0.09 -0.17 0.21 0.14 0.08 -0.05 15 6 0.03 0.07 0.04 -0.01 0.03 0.03 -0.05 0.00 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 0.01 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 -0.03 -0.00 -0.01 0.02 0.00 23 6 -0.06 0.00 0.00 0.00 -0.00 0.00 0.08 -0.01 0.02 24 6 0.06 -0.04 0.07 -0.01 0.00 -0.00 -0.11 0.03 -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 -0.08 -0.03 0.01 32 1 0.05 -0.04 -0.08 -0.03 0.15 0.12 -0.04 -0.05 -0.06 33 1 -0.12 0.00 0.00 0.04 0.08 -0.20 -0.05 0.04 0.07 34 1 -0.14 -0.03 -0.07 0.12 0.04 -0.10 -0.07 0.01 0.01 35 1 0.24 0.15 -0.00 -0.11 -0.32 0.11 0.23 0.14 0.05 36 1 0.25 0.02 -0.14 -0.11 -0.21 0.28 0.19 0.10 -0.18 37 1 0.25 0.09 -0.07 -0.11 -0.13 0.35 0.11 0.06 -0.07 38 1 -0.08 0.03 -0.03 0.06 -0.07 -0.15 0.03 0.03 0.05 39 1 -0.01 -0.26 -0.10 -0.05 0.03 -0.08 0.10 -0.15 -0.05 40 1 -0.06 0.14 0.04 0.07 -0.04 0.00 0.08 0.05 0.04 41 1 -0.04 -0.20 -0.05 -0.07 0.04 -0.00 0.08 -0.16 -0.02 42 1 -0.14 -0.03 -0.07 -0.05 -0.20 -0.07 -0.05 0.05 -0.01 43 1 0.02 -0.13 0.06 0.03 -0.05 -0.01 0.02 0.01 -0.02 44 1 0.15 0.17 0.14 -0.01 0.23 0.23 0.03 0.03 -0.00 45 1 0.10 -0.04 0.05 -0.01 0.00 -0.00 -0.08 0.02 -0.11 46 1 0.02 -0.08 0.08 -0.01 -0.00 -0.00 -0.16 -0.01 -0.07 47 1 0.09 -0.04 -0.01 -0.01 -0.00 -0.01 -0.10 -0.04 -0.18 48 1 -0.00 -0.09 0.03 -0.01 -0.00 -0.01 -0.16 -0.07 -0.15 13 14 15 A A A Frequencies -- 144.7014 162.3619 185.1303 Red. masses -- 7.9882 6.3173 6.9929 Frc consts -- 0.0985 0.0981 0.1412 IR Inten -- 6.9955 3.7437 1.9130 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.06 0.02 0.05 0.05 0.11 -0.02 0.03 -0.01 2 9 -0.10 0.05 0.01 -0.10 0.06 0.01 -0.08 -0.20 0.03 3 9 -0.04 -0.10 -0.07 -0.05 -0.08 -0.05 -0.03 0.15 -0.06 4 8 -0.07 -0.07 -0.08 -0.06 -0.05 -0.07 -0.11 0.04 -0.06 5 7 0.14 -0.03 0.02 0.03 -0.00 -0.04 0.26 0.15 0.06 6 7 -0.05 0.26 0.10 0.04 -0.13 0.05 -0.01 0.03 -0.00 7 7 0.07 -0.04 0.00 0.01 0.04 -0.02 0.10 0.15 0.00 8 7 0.02 -0.13 0.01 -0.00 -0.03 0.03 -0.08 -0.11 -0.02 9 7 -0.01 0.21 0.10 0.12 -0.16 0.11 -0.01 -0.04 0.00 10 6 -0.02 -0.03 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.02 11 6 0.01 0.00 0.01 0.04 0.00 0.00 -0.01 0.08 0.02 12 6 0.11 -0.04 -0.04 0.04 0.01 -0.07 0.19 0.10 -0.03 13 6 -0.06 0.03 0.02 -0.05 0.01 0.00 -0.03 -0.01 0.08 14 6 0.14 -0.00 0.02 0.21 0.07 -0.04 -0.05 0.07 0.03 15 6 -0.02 0.10 0.06 0.02 -0.00 0.09 -0.01 0.06 0.00 16 6 -0.07 0.03 0.00 -0.07 0.02 -0.01 -0.04 -0.09 0.04 17 6 -0.08 0.12 0.03 -0.08 0.09 0.02 0.04 -0.15 0.04 18 6 -0.04 0.22 0.07 0.07 -0.17 0.01 0.00 -0.03 -0.01 19 6 -0.07 -0.00 -0.03 -0.07 -0.00 -0.02 -0.04 -0.06 -0.02 20 6 -0.08 0.13 0.02 -0.08 0.11 0.02 0.07 -0.20 -0.03 21 6 0.10 -0.10 0.02 0.02 -0.04 -0.01 0.15 -0.00 0.04 22 6 0.00 0.10 0.04 0.09 -0.13 0.03 -0.00 -0.06 -0.02 23 6 -0.06 0.01 -0.02 -0.07 0.01 -0.02 -0.00 -0.05 -0.03 24 6 -0.02 0.11 0.02 0.03 -0.11 -0.02 -0.00 -0.03 -0.01 25 6 0.00 -0.09 -0.00 -0.01 0.03 0.02 -0.10 -0.01 -0.04 26 6 0.01 -0.00 -0.02 0.05 -0.00 -0.05 -0.01 -0.02 -0.00 27 6 -0.00 -0.00 -0.01 -0.03 -0.04 -0.01 -0.01 -0.02 -0.00 28 6 0.03 -0.16 -0.07 -0.01 0.13 -0.06 -0.02 0.02 0.01 29 6 0.02 -0.16 -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 -0.06 -0.02 0.03 0.01 31 6 0.02 -0.05 -0.02 -0.02 0.06 -0.03 -0.02 0.01 0.01 32 1 -0.00 -0.02 -0.02 -0.01 -0.06 -0.06 -0.01 0.10 0.03 33 1 0.13 -0.09 -0.13 0.05 0.00 -0.13 0.23 -0.01 -0.16 34 1 0.18 -0.04 -0.01 0.09 0.02 -0.04 0.26 0.15 0.03 35 1 0.20 0.01 0.08 0.36 0.11 0.11 -0.09 0.07 -0.00 36 1 0.18 -0.03 -0.07 0.28 0.12 -0.23 -0.06 0.05 0.07 37 1 0.13 0.01 0.06 0.14 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 0.16 0.05 -0.09 0.12 0.02 0.07 -0.21 0.05 40 1 -0.06 -0.05 -0.04 -0.06 -0.04 -0.03 -0.08 -0.04 -0.04 41 1 -0.07 0.18 0.02 -0.08 0.16 0.03 0.12 -0.26 -0.06 42 1 0.14 -0.11 0.03 0.03 -0.09 -0.03 0.25 -0.03 0.07 43 1 0.02 0.03 0.02 0.10 -0.14 0.01 0.01 -0.10 -0.03 44 1 -0.06 -0.10 -0.01 -0.03 0.06 0.05 -0.27 -0.06 -0.08 45 1 0.01 0.05 -0.00 0.10 -0.03 -0.05 -0.01 -0.02 -0.00 46 1 -0.02 0.04 0.01 -0.05 -0.09 0.02 -0.01 -0.03 -0.00 47 1 0.05 -0.20 -0.09 0.01 0.19 -0.09 -0.02 0.03 0.01 48 1 0.03 -0.21 -0.08 -0.14 0.13 -0.02 -0.02 0.03 0.01 16 17 18 A A A Frequencies -- 199.3069 212.8196 224.9348 Red. masses -- 6.1465 4.0351 1.5926 Frc consts -- 0.1439 0.1077 0.0475 IR Inten -- 2.8285 4.4517 0.0752 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.06 -0.01 0.06 0.03 0.02 -0.02 0.03 -0.03 2 9 -0.11 -0.04 0.16 0.02 0.01 0.01 -0.01 0.02 0.05 3 9 0.09 0.03 -0.11 0.03 0.01 -0.00 0.04 0.01 -0.02 4 8 -0.03 -0.12 -0.03 0.01 -0.04 0.00 -0.02 -0.01 -0.02 5 7 -0.09 0.02 -0.17 -0.00 -0.01 -0.01 -0.02 -0.03 -0.02 6 7 0.01 -0.09 -0.03 -0.11 0.05 -0.03 0.00 0.06 -0.01 7 7 -0.07 0.14 -0.09 0.00 -0.00 -0.00 -0.01 -0.02 -0.01 8 7 -0.02 0.07 0.07 0.00 -0.01 0.01 0.02 -0.00 0.01 9 7 -0.01 0.05 -0.00 -0.12 -0.02 -0.12 -0.02 -0.03 0.01 10 6 0.03 -0.05 0.04 -0.00 -0.01 0.01 0.00 -0.01 -0.00 11 6 0.02 -0.08 -0.02 -0.02 -0.00 0.04 0.02 0.01 -0.01 12 6 0.04 0.08 -0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.01 13 6 0.02 -0.05 0.15 0.01 -0.00 0.01 0.01 -0.02 0.03 14 6 -0.02 0.02 -0.11 0.17 0.02 0.04 0.05 -0.01 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 -0.02 0.03 17 6 0.08 0.01 0.14 0.02 0.01 0.01 0.03 0.01 0.03 18 6 -0.01 0.04 0.00 -0.06 -0.00 -0.12 -0.00 -0.01 -0.01 19 6 -0.01 -0.03 0.03 0.02 -0.01 0.01 0.01 -0.02 0.01 20 6 0.10 0.06 0.07 0.02 0.01 0.01 0.03 0.04 0.02 21 6 -0.05 -0.02 -0.08 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 22 6 -0.02 0.11 0.02 0.04 -0.03 -0.11 -0.01 -0.05 -0.02 23 6 0.06 0.02 0.01 0.02 0.00 0.00 0.03 0.01 0.01 24 6 -0.01 0.05 0.01 -0.07 -0.02 -0.12 -0.00 -0.02 -0.00 25 6 -0.03 0.18 0.06 0.00 -0.00 0.01 0.02 -0.00 0.01 26 6 -0.01 0.02 0.01 -0.15 -0.05 -0.02 -0.01 -0.02 0.00 27 6 -0.00 0.03 0.00 0.02 0.00 -0.11 -0.02 -0.02 -0.00 28 6 0.00 -0.03 -0.00 -0.10 -0.03 0.12 -0.02 0.00 0.01 29 6 0.02 -0.03 -0.01 0.07 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 -- 237.6287 239.3009 276.1999 Red. masses -- 2.6230 6.5443 6.5588 Frc consts -- 0.0873 0.2208 0.2948 IR Inten -- 0.4879 0.7741 0.8602 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 -0.07 -0.05 6 7 -0.02 -0.10 0.02 -0.01 -0.00 0.01 -0.14 0.17 0.12 7 7 0.01 0.05 -0.01 -0.01 0.02 -0.01 -0.01 -0.06 -0.03 8 7 -0.02 -0.00 0.00 -0.00 0.00 0.01 0.05 -0.03 0.03 9 7 -0.03 0.02 -0.03 -0.01 -0.00 -0.01 0.15 -0.05 -0.10 10 6 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.02 11 6 -0.01 -0.04 0.02 -0.00 -0.01 0.00 -0.10 0.00 0.03 12 6 0.01 0.02 -0.01 -0.00 0.00 -0.01 0.01 -0.02 -0.03 13 6 -0.01 0.00 -0.04 -0.01 0.06 0.02 -0.01 0.03 0.01 14 6 -0.03 0.07 -0.07 0.01 0.01 -0.01 -0.17 0.16 -0.09 15 6 -0.00 -0.09 0.05 -0.00 -0.00 0.01 -0.11 0.04 0.09 16 6 -0.00 -0.01 -0.05 -0.04 0.16 0.04 0.01 0.00 0.01 17 6 -0.03 -0.00 -0.04 0.00 -0.00 0.00 0.02 0.00 -0.00 18 6 -0.01 0.01 -0.02 -0.00 0.00 -0.01 -0.07 0.07 0.05 19 6 -0.00 -0.04 -0.03 -0.10 0.45 0.11 0.02 -0.02 0.01 20 6 -0.04 -0.01 -0.02 0.01 -0.05 -0.01 0.03 -0.03 -0.01 21 6 0.02 0.01 0.00 -0.00 -0.01 -0.01 -0.01 -0.07 -0.02 22 6 0.05 0.08 0.01 0.01 0.01 -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 0.01 31 6 0.01 -0.03 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 0.13 -0.20 0.26 -0.05 37 1 0.42 0.19 -0.29 0.23 0.08 -0.08 -0.19 0.09 -0.27 38 1 0.02 -0.01 0.01 0.00 -0.03 -0.03 0.04 -0.10 -0.05 39 1 -0.05 0.01 -0.05 0.03 -0.12 -0.03 0.03 -0.01 0.01 40 1 0.02 -0.05 -0.02 -0.12 0.52 0.13 0.01 -0.03 -0.00 41 1 -0.06 0.01 -0.01 0.07 -0.29 -0.07 0.03 -0.05 -0.01 42 1 0.04 -0.00 0.00 -0.00 -0.02 -0.02 -0.02 -0.10 -0.04 43 1 0.07 0.16 0.00 0.02 0.01 -0.01 -0.05 -0.06 0.02 44 1 -0.06 0.02 -0.00 -0.00 0.03 0.02 0.08 0.02 0.06 45 1 -0.07 0.01 -0.01 -0.02 -0.01 -0.00 0.09 -0.19 -0.12 46 1 0.02 0.05 -0.05 0.00 0.00 -0.02 0.14 -0.17 -0.13 47 1 -0.04 -0.04 0.05 -0.01 -0.01 0.02 0.01 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 -- 282.8659 285.2612 299.4459 Red. masses -- 6.9567 4.7509 8.7963 Frc consts -- 0.3280 0.2278 0.4647 IR Inten -- 0.6046 0.5516 5.5964 Atom AN X Y Z X Y Z X Y Z 1 16 0.13 -0.09 -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 0.06 -0.00 0.08 -0.02 0.08 0.43 -0.11 0.25 5 7 0.01 0.02 0.01 0.06 0.11 0.05 0.05 -0.02 -0.15 6 7 0.07 0.10 -0.01 -0.05 -0.06 -0.01 0.02 0.13 -0.02 7 7 0.00 0.02 0.01 0.01 0.11 0.02 -0.00 0.07 -0.12 8 7 -0.01 0.01 -0.01 -0.07 0.03 -0.02 0.02 -0.06 0.07 9 7 -0.08 -0.18 0.02 0.10 0.01 -0.06 -0.02 -0.02 0.02 10 6 0.03 0.01 -0.01 -0.00 -0.02 0.03 0.08 -0.02 0.08 11 6 0.07 -0.00 -0.03 -0.02 -0.07 0.00 0.01 -0.00 0.05 12 6 -0.00 0.00 0.01 -0.01 0.03 0.04 0.01 0.01 0.01 13 6 0.01 -0.02 -0.01 0.00 -0.01 -0.01 0.04 0.02 -0.02 14 6 -0.01 -0.06 0.01 0.23 -0.15 0.07 -0.04 0.11 -0.03 15 6 0.09 -0.02 -0.06 -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 0.01 0.01 0.01 0.01 -0.01 19 6 -0.01 0.01 -0.01 -0.01 0.00 -0.00 -0.01 0.00 -0.06 20 6 -0.02 0.01 0.00 -0.01 0.01 0.00 -0.04 -0.02 -0.02 21 6 0.00 0.02 0.00 0.02 0.09 0.02 0.07 -0.11 -0.06 22 6 0.02 0.32 0.06 -0.13 0.08 0.03 0.00 -0.09 -0.04 23 6 -0.02 0.00 -0.00 -0.01 0.00 0.00 -0.06 -0.02 -0.02 24 6 0.04 -0.10 -0.00 -0.01 -0.02 -0.02 0.02 -0.01 0.02 25 6 -0.01 0.01 -0.01 -0.07 0.05 -0.02 -0.03 0.06 0.04 26 6 0.04 -0.22 -0.01 0.02 -0.03 -0.06 0.02 -0.01 0.02 27 6 -0.02 -0.21 -0.03 0.05 -0.02 -0.03 -0.01 -0.02 0.02 28 6 -0.03 0.00 0.04 0.03 0.02 -0.04 0.00 -0.00 0.00 29 6 -0.08 -0.03 0.01 0.07 0.01 -0.01 -0.03 -0.01 0.00 30 6 -0.14 0.18 0.09 0.08 0.07 -0.02 -0.03 0.00 0.00 31 6 -0.15 0.15 0.09 0.10 0.07 -0.03 -0.04 -0.00 -0.00 32 1 0.09 0.03 0.01 -0.04 -0.10 -0.03 0.06 -0.05 0.07 33 1 -0.01 -0.00 0.04 -0.01 -0.03 0.07 0.00 -0.02 0.11 34 1 -0.03 -0.01 -0.01 -0.06 0.07 0.04 -0.11 0.11 -0.00 35 1 0.02 -0.16 -0.02 0.20 -0.08 0.08 -0.02 0.17 0.02 36 1 -0.03 0.01 0.01 0.30 -0.44 0.01 -0.05 0.22 -0.05 37 1 -0.10 -0.08 0.05 0.44 -0.01 0.21 -0.10 0.05 -0.14 38 1 -0.03 0.06 0.03 0.05 -0.03 0.04 0.34 -0.15 0.00 39 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.04 -0.00 -0.04 40 1 -0.00 0.02 -0.00 -0.00 0.00 0.00 0.02 0.00 -0.03 41 1 -0.02 0.03 0.00 -0.01 0.02 0.00 -0.01 -0.02 -0.04 42 1 0.00 0.03 0.01 0.04 0.10 0.04 0.13 -0.23 -0.08 43 1 0.00 0.44 0.09 -0.17 0.15 0.07 0.00 -0.20 -0.05 44 1 -0.02 -0.00 -0.02 -0.13 0.02 -0.05 -0.08 0.14 0.12 45 1 0.05 -0.37 -0.06 0.04 -0.06 -0.07 0.02 0.00 0.02 46 1 -0.03 -0.33 -0.01 0.08 -0.03 -0.08 -0.03 -0.03 0.04 47 1 -0.00 0.03 -0.01 0.01 0.00 -0.00 0.02 0.01 -0.02 48 1 -0.07 -0.04 0.01 0.05 0.01 -0.02 -0.04 -0.00 0.00 25 26 27 A A A Frequencies -- 318.9277 338.5523 354.3866 Red. masses -- 7.8601 6.7669 4.3485 Frc consts -- 0.4710 0.4570 0.3218 IR Inten -- 2.6989 11.9607 4.2537 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 -0.09 0.08 0.22 0.08 -0.04 0.07 -0.02 -0.04 3 9 0.01 -0.02 0.15 -0.01 0.02 -0.20 -0.09 0.08 -0.09 4 8 -0.01 0.40 -0.05 -0.05 0.22 0.21 0.07 0.02 0.03 5 7 -0.03 -0.11 -0.12 0.10 -0.03 -0.18 -0.11 -0.09 -0.02 6 7 -0.04 -0.07 0.05 -0.00 0.01 -0.00 0.02 -0.07 -0.03 7 7 -0.02 -0.06 -0.09 0.01 0.08 -0.16 -0.04 -0.11 -0.00 8 7 0.08 -0.05 0.03 0.04 -0.10 0.07 0.06 0.01 0.00 9 7 0.04 0.02 -0.04 0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 0.09 0.11 -0.11 -0.06 -0.03 0.08 0.04 0.07 0.04 11 6 0.02 0.08 -0.08 -0.00 -0.02 0.01 -0.01 0.05 0.04 12 6 0.01 -0.04 -0.04 -0.09 -0.06 0.04 0.17 0.08 -0.01 13 6 0.06 0.05 0.01 -0.05 -0.07 0.00 -0.04 0.18 0.06 14 6 0.01 -0.08 0.05 -0.00 -0.04 0.02 0.08 0.03 0.08 15 6 -0.04 -0.05 0.05 -0.00 0.00 -0.00 0.01 -0.00 -0.01 16 6 0.03 0.02 0.01 -0.03 -0.03 0.02 -0.04 0.07 0.01 17 6 0.03 0.03 0.01 -0.04 -0.03 0.02 -0.07 0.09 0.05 18 6 -0.03 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 -0.01 19 6 0.06 0.03 -0.05 -0.08 -0.02 0.09 -0.05 -0.06 0.02 20 6 0.04 -0.01 -0.04 -0.05 0.01 0.09 -0.02 -0.17 0.02 21 6 0.03 -0.12 -0.06 0.13 -0.15 -0.09 -0.07 -0.04 -0.02 22 6 -0.03 0.03 0.04 0.00 -0.01 -0.00 -0.02 0.07 0.01 23 6 0.04 0.00 -0.02 -0.06 -0.00 0.06 -0.07 -0.10 0.00 24 6 -0.04 0.01 -0.05 0.00 -0.00 0.01 0.00 -0.00 0.00 25 6 0.04 -0.02 0.01 -0.04 0.05 0.01 0.07 -0.02 0.02 26 6 -0.05 0.01 -0.05 0.01 -0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.02 -0.06 -0.00 -0.00 0.01 -0.00 0.01 0.00 28 6 -0.02 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 29 6 0.05 0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 30 6 0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 31 6 0.06 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 32 1 -0.10 0.20 -0.10 0.03 -0.05 0.02 -0.01 0.07 0.04 33 1 -0.01 -0.00 0.09 -0.08 -0.21 0.19 0.17 0.30 -0.31 34 1 -0.09 -0.09 -0.11 -0.31 0.13 0.01 0.47 0.07 0.13 35 1 -0.02 -0.20 -0.04 0.06 -0.10 0.04 0.08 0.06 0.09 36 1 -0.00 -0.18 0.11 0.01 0.00 -0.02 0.11 -0.07 0.04 37 1 0.05 -0.02 0.19 -0.07 -0.06 0.06 0.15 0.08 0.13 38 1 -0.12 0.41 0.14 -0.24 0.19 0.22 0.09 0.02 0.01 39 1 0.03 0.05 0.03 -0.06 -0.02 0.01 -0.10 0.12 0.03 40 1 0.05 0.04 -0.05 -0.07 -0.00 0.11 -0.01 -0.08 0.05 41 1 0.07 -0.02 -0.05 -0.09 0.03 0.10 0.01 -0.27 -0.01 42 1 0.04 -0.17 -0.08 0.21 -0.28 -0.10 -0.12 -0.03 -0.04 43 1 -0.02 0.08 0.04 0.00 -0.02 -0.01 -0.05 0.13 0.04 44 1 0.06 0.04 0.06 -0.12 0.13 0.10 0.17 0.00 0.05 45 1 -0.07 -0.00 -0.05 0.01 0.00 0.01 0.00 -0.00 -0.00 46 1 0.05 0.04 -0.11 -0.00 -0.00 0.01 -0.00 0.01 0.01 47 1 -0.05 -0.02 0.04 0.01 0.00 -0.00 -0.00 0.01 0.00 48 1 0.08 0.02 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 384.7523 397.3750 407.7492 Red. masses -- 6.2504 5.1225 2.8441 Frc consts -- 0.5452 0.4766 0.2786 IR Inten -- 0.8859 6.5772 1.3737 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 -0.04 3 9 -0.06 0.01 -0.20 -0.01 -0.08 -0.06 -0.02 -0.05 0.06 4 8 0.24 0.08 -0.04 0.04 0.02 -0.03 -0.08 0.05 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 0.13 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 -0.02 -0.01 16 6 0.02 -0.04 0.02 0.03 -0.09 -0.03 -0.01 -0.03 -0.03 17 6 -0.05 -0.09 0.04 0.03 -0.20 -0.04 0.04 -0.06 -0.02 18 6 0.00 0.03 0.04 0.01 -0.04 0.01 -0.01 0.02 0.00 19 6 -0.05 -0.02 0.09 -0.01 0.02 0.02 -0.01 0.01 -0.05 20 6 -0.09 0.02 0.14 -0.06 0.17 0.07 0.01 0.07 -0.03 21 6 -0.05 0.10 0.04 -0.01 -0.02 0.01 -0.03 0.01 -0.01 22 6 0.04 -0.11 0.01 -0.06 0.08 0.05 0.01 -0.03 -0.01 23 6 -0.11 -0.00 0.09 -0.06 0.12 0.04 -0.01 0.05 -0.04 24 6 -0.03 0.02 -0.04 -0.02 -0.01 -0.04 0.00 0.01 0.01 25 6 -0.00 -0.00 -0.02 0.03 -0.04 0.00 0.02 0.01 -0.00 26 6 -0.04 -0.00 -0.04 -0.04 -0.01 -0.04 -0.02 0.10 0.03 27 6 0.00 -0.01 -0.06 -0.01 0.04 -0.04 0.02 -0.12 -0.03 28 6 -0.02 -0.02 -0.00 -0.03 0.02 0.01 0.03 -0.12 -0.04 29 6 0.02 0.01 -0.02 0.02 -0.00 -0.02 -0.02 0.10 0.03 30 6 0.01 0.01 0.01 0.01 -0.01 0.00 -0.00 0.01 0.00 31 6 0.02 0.02 0.04 0.03 -0.02 0.02 -0.00 0.02 0.00 32 1 0.01 -0.01 -0.18 0.03 0.22 0.16 0.03 -0.09 0.00 33 1 0.07 0.11 -0.11 0.06 0.08 -0.16 0.17 0.19 -0.37 34 1 0.17 -0.08 -0.04 0.18 0.00 0.01 0.45 0.16 0.20 35 1 -0.12 -0.29 -0.25 -0.01 0.27 0.18 0.01 -0.05 -0.02 36 1 -0.13 -0.10 0.00 -0.01 0.27 0.13 -0.01 -0.01 -0.03 37 1 -0.13 -0.16 -0.09 -0.02 0.20 0.08 -0.03 -0.07 -0.04 38 1 0.20 0.08 -0.00 -0.00 0.01 -0.05 -0.17 0.04 0.11 39 1 -0.10 -0.11 -0.02 0.03 -0.29 -0.08 0.06 -0.10 -0.01 40 1 0.03 -0.01 0.17 0.02 0.01 0.04 -0.03 0.00 -0.08 41 1 -0.12 0.06 0.16 -0.08 0.28 0.10 0.04 0.11 -0.04 42 1 -0.08 0.17 0.05 -0.02 -0.01 0.01 -0.04 0.03 -0.01 43 1 0.06 -0.22 -0.01 -0.12 0.17 0.10 0.02 -0.10 -0.03 44 1 0.02 -0.05 -0.07 0.05 -0.04 -0.00 0.05 0.02 0.00 45 1 -0.07 0.00 -0.04 -0.06 -0.03 -0.04 -0.04 0.24 0.08 46 1 0.02 -0.02 -0.09 0.00 0.08 -0.05 0.05 -0.25 -0.07 47 1 -0.04 -0.05 0.02 -0.05 0.04 0.04 0.05 -0.25 -0.08 48 1 0.05 0.01 -0.02 0.05 -0.01 -0.02 -0.05 0.23 0.07 31 32 33 A A A Frequencies -- 409.1867 444.2070 468.6664 Red. masses -- 2.9474 6.0081 5.3498 Frc consts -- 0.2908 0.6985 0.6923 IR Inten -- 0.5504 0.5742 1.3177 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 -0.03 5 7 0.02 0.01 0.00 0.01 0.00 -0.02 -0.00 -0.00 -0.00 6 7 0.01 -0.04 -0.01 0.22 0.00 0.13 0.00 -0.12 -0.05 7 7 0.01 0.00 -0.00 -0.00 0.02 -0.02 0.00 -0.01 -0.00 8 7 -0.00 -0.02 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 9 7 -0.00 -0.00 -0.00 -0.06 -0.02 -0.04 0.03 -0.12 -0.03 10 6 0.01 0.03 -0.05 0.01 -0.03 0.06 0.01 0.02 -0.01 11 6 -0.01 0.06 0.01 0.14 0.00 -0.01 -0.02 0.02 0.04 12 6 -0.10 -0.04 -0.01 -0.02 -0.00 0.05 -0.01 0.00 -0.00 13 6 -0.00 0.03 -0.00 -0.00 0.02 0.03 0.01 0.01 -0.00 14 6 0.01 0.05 0.04 -0.02 -0.01 -0.01 0.02 0.05 0.04 15 6 0.00 0.01 0.00 0.15 0.01 -0.02 0.00 -0.07 -0.01 16 6 0.01 0.01 0.02 -0.02 0.01 -0.02 0.01 0.01 -0.00 17 6 -0.02 0.03 0.01 -0.00 0.10 0.04 0.00 -0.02 -0.01 18 6 0.00 -0.01 0.00 0.13 -0.01 0.18 -0.03 0.06 -0.01 19 6 0.01 -0.01 0.04 -0.02 0.03 -0.04 0.01 -0.01 0.00 20 6 -0.01 -0.04 0.03 0.03 -0.05 -0.04 -0.01 0.01 0.01 21 6 0.02 -0.01 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 22 6 -0.01 0.05 0.02 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 -0.04 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 0.04 -0.12 0.01 -0.13 0.01 0.02 0.02 27 6 0.03 -0.16 -0.05 -0.02 0.05 -0.20 -0.00 0.03 0.03 28 6 0.03 -0.16 -0.05 -0.08 -0.04 -0.01 0.04 -0.19 -0.06 29 6 -0.03 0.16 0.05 0.06 0.01 -0.10 0.03 -0.20 -0.05 30 6 0.00 -0.00 0.00 -0.01 0.01 0.03 -0.02 0.10 0.03 31 6 0.00 0.00 0.00 0.03 0.00 0.16 -0.06 0.31 0.07 32 1 -0.02 0.09 0.02 0.22 -0.03 0.04 -0.04 0.04 0.04 33 1 -0.12 -0.13 0.26 -0.03 -0.02 0.14 -0.02 -0.01 0.05 34 1 -0.32 -0.11 -0.14 -0.11 0.03 0.02 -0.05 -0.02 -0.03 35 1 -0.00 0.07 0.04 -0.06 -0.10 -0.09 0.03 0.09 0.08 36 1 0.01 0.03 0.04 -0.09 0.10 0.10 0.04 0.01 0.01 37 1 0.03 0.07 0.04 -0.11 -0.06 -0.04 0.05 0.06 0.03 38 1 0.12 -0.03 -0.09 -0.08 -0.07 -0.02 0.01 0.01 -0.02 39 1 -0.04 0.05 0.00 -0.02 0.18 0.07 -0.00 -0.04 -0.02 40 1 0.03 -0.00 0.06 -0.05 0.09 -0.04 0.02 -0.03 0.01 41 1 -0.03 -0.07 0.03 0.08 -0.06 -0.06 -0.01 0.00 0.01 42 1 0.03 -0.02 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.00 43 1 -0.02 0.05 0.02 -0.12 -0.15 0.30 0.04 -0.13 -0.07 44 1 -0.03 -0.01 0.00 -0.02 0.02 0.01 0.00 -0.00 0.00 45 1 -0.08 0.36 0.10 -0.24 -0.04 -0.15 0.06 -0.17 -0.04 46 1 0.06 -0.32 -0.11 0.03 0.05 -0.27 0.03 -0.16 -0.02 47 1 0.06 -0.33 -0.10 -0.12 -0.10 0.05 0.10 -0.45 -0.14 48 1 -0.07 0.36 0.11 0.19 0.00 -0.10 0.07 -0.48 -0.13 34 35 36 A A A Frequencies -- 480.9541 516.7519 526.6817 Red. masses -- 3.1517 6.4999 5.7842 Frc consts -- 0.4295 1.0226 0.9453 IR Inten -- 8.3195 5.1997 30.8026 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 0.01 -0.02 0.02 -0.02 -0.01 2 9 0.02 -0.04 -0.02 -0.22 -0.01 -0.19 0.05 -0.04 0.18 3 9 0.00 -0.02 -0.00 0.23 0.06 -0.03 0.15 0.03 0.01 4 8 -0.00 -0.03 -0.01 -0.05 -0.00 0.06 0.12 0.03 0.13 5 7 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 0.02 6 7 0.02 0.00 0.02 0.03 -0.00 0.03 0.05 -0.06 0.04 7 7 -0.00 -0.01 -0.02 -0.00 0.00 0.00 0.02 -0.00 0.03 8 7 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.02 9 7 -0.01 -0.00 -0.00 -0.02 -0.00 0.00 -0.05 -0.03 0.01 10 6 -0.01 0.03 0.01 -0.07 -0.03 0.02 -0.19 -0.03 -0.09 11 6 -0.01 0.00 -0.04 -0.03 -0.03 0.02 -0.10 0.03 -0.04 12 6 -0.02 0.00 0.04 0.02 0.00 -0.02 -0.02 -0.04 -0.16 13 6 -0.04 0.19 0.05 -0.00 0.04 -0.14 -0.19 -0.01 -0.07 14 6 0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 15 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.04 0.10 -0.00 16 6 -0.05 0.21 0.05 -0.02 0.05 -0.16 -0.04 -0.02 0.15 17 6 0.04 -0.19 -0.04 0.02 0.04 -0.15 -0.13 0.00 -0.12 18 6 0.02 -0.00 0.02 0.03 -0.00 0.03 0.06 -0.04 0.04 19 6 0.03 -0.15 -0.04 -0.02 -0.06 0.21 -0.00 -0.01 0.02 20 6 -0.02 0.09 0.02 -0.00 -0.05 0.20 -0.09 0.02 -0.18 21 6 -0.00 -0.02 -0.01 -0.00 0.00 -0.00 0.00 0.02 0.02 22 6 0.01 -0.00 0.03 0.01 -0.01 0.03 0.03 0.02 0.07 23 6 -0.03 0.12 0.03 0.09 -0.05 0.26 0.11 0.03 -0.03 24 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.03 0.03 -0.03 25 6 0.01 0.00 0.01 0.00 0.00 -0.00 0.00 -0.02 -0.01 26 6 -0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 0.03 -0.02 27 6 -0.00 0.00 -0.02 0.00 0.01 -0.02 0.01 0.03 -0.04 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.01 -0.01 29 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.02 -0.00 -0.05 30 6 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.02 -0.01 0.00 31 6 0.00 -0.01 0.02 -0.00 -0.01 0.03 -0.03 0.01 0.07 32 1 -0.00 -0.01 -0.04 -0.01 -0.06 0.03 -0.05 -0.01 -0.02 33 1 -0.03 -0.01 0.16 0.05 0.01 -0.22 0.05 -0.07 -0.57 34 1 -0.12 -0.01 -0.01 0.18 0.06 0.09 0.31 0.02 0.02 35 1 0.01 -0.07 -0.04 0.01 0.04 0.03 0.03 -0.01 0.01 36 1 0.01 -0.07 -0.01 0.01 0.00 -0.04 0.02 -0.06 -0.07 37 1 0.02 -0.01 0.03 0.01 -0.01 -0.03 0.01 0.02 0.05 38 1 -0.12 -0.06 -0.14 -0.17 -0.03 0.00 0.07 0.02 0.07 39 1 0.13 -0.57 -0.13 -0.10 0.04 -0.26 -0.03 -0.01 -0.04 40 1 0.12 -0.56 -0.14 0.17 -0.07 0.36 -0.17 -0.04 -0.14 41 1 0.00 0.01 -0.00 -0.31 -0.15 0.30 -0.22 -0.02 -0.14 42 1 -0.01 -0.04 -0.02 -0.00 0.01 -0.00 0.01 0.05 0.04 43 1 -0.00 -0.01 0.04 -0.02 -0.02 0.06 -0.03 0.07 0.12 44 1 0.01 0.01 0.02 0.01 0.00 -0.00 0.01 -0.03 -0.02 45 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.00 0.02 -0.02 46 1 0.00 0.01 -0.02 0.00 0.01 -0.02 0.01 0.02 -0.04 47 1 -0.01 0.00 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 -- 537.2259 568.9429 569.5703 Red. masses -- 8.9194 4.8224 6.3469 Frc consts -- 1.5167 0.9197 1.2131 IR Inten -- 13.4033 11.7202 4.2814 Atom AN X Y Z X Y Z X Y Z 1 16 0.15 0.06 -0.14 0.01 -0.04 0.04 0.00 0.02 -0.00 2 9 0.00 -0.01 0.02 0.00 0.02 -0.04 -0.00 -0.01 0.02 3 9 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.01 -0.00 -0.01 4 8 0.01 0.01 0.02 0.01 -0.02 0.01 -0.01 0.02 -0.02 5 7 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 6 7 0.04 -0.01 0.04 -0.01 0.02 -0.03 -0.03 -0.00 -0.02 7 7 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 9 7 0.28 0.10 -0.15 -0.00 -0.10 -0.08 -0.09 0.07 -0.09 10 6 -0.02 -0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 -0.00 11 6 0.01 0.00 -0.01 0.01 0.04 -0.06 -0.03 -0.03 0.04 12 6 -0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.00 -0.01 13 6 -0.03 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.01 -0.03 -0.04 0.01 0.02 0.03 15 6 0.01 0.02 -0.01 -0.03 0.13 0.00 -0.00 -0.09 -0.01 16 6 -0.01 0.01 0.02 -0.03 -0.03 -0.02 0.02 0.01 0.00 17 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.01 -0.01 -0.01 18 6 -0.08 -0.05 0.11 0.01 -0.09 -0.05 -0.02 0.06 -0.01 19 6 -0.00 -0.01 0.01 -0.04 -0.00 0.00 0.02 0.00 -0.01 20 6 -0.02 0.00 -0.02 0.04 0.00 0.03 -0.01 -0.00 -0.00 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 0.00 0.06 0.05 0.12 25 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 26 6 -0.26 -0.05 -0.00 -0.00 0.07 0.06 0.07 -0.06 0.07 27 6 -0.17 -0.08 0.14 0.00 0.08 0.06 0.07 -0.06 0.06 28 6 -0.25 -0.04 -0.04 -0.04 -0.04 -0.08 -0.10 0.06 -0.16 29 6 -0.12 -0.07 0.15 -0.02 -0.04 -0.09 -0.07 0.07 -0.19 30 6 0.08 0.03 -0.05 0.02 -0.21 -0.12 -0.10 0.14 -0.10 31 6 0.29 0.07 -0.05 0.03 0.27 0.26 0.24 -0.25 0.39 32 1 0.02 -0.01 0.00 0.03 0.01 -0.06 -0.05 -0.01 0.04 33 1 0.01 -0.01 -0.08 -0.00 0.01 0.03 -0.00 -0.00 0.01 34 1 0.04 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.02 35 1 -0.01 -0.01 -0.02 -0.01 -0.12 -0.09 0.02 0.10 0.08 36 1 -0.01 0.01 0.00 -0.03 -0.04 0.01 0.03 0.00 -0.03 37 1 -0.01 -0.01 -0.01 -0.04 -0.02 0.04 0.04 0.02 -0.02 38 1 -0.01 0.00 0.00 -0.05 -0.04 -0.08 0.11 0.05 0.09 39 1 -0.01 -0.01 -0.02 0.04 0.01 0.04 -0.01 -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 -0.01 -0.00 -0.00 42 1 0.00 0.01 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 43 1 0.03 -0.01 0.15 -0.00 0.14 -0.03 0.03 -0.07 -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 0.01 0.43 0.17 0.28 -0.20 0.03 46 1 -0.12 -0.05 0.08 -0.10 0.39 0.22 0.01 -0.29 0.15 47 1 -0.36 -0.11 0.13 -0.06 0.28 -0.04 0.03 -0.03 -0.35 48 1 -0.33 -0.10 0.13 -0.15 0.24 -0.01 -0.19 -0.10 -0.25 40 41 42 A A A Frequencies -- 582.9393 584.7284 611.2319 Red. masses -- 4.8366 1.5008 5.4263 Frc consts -- 0.9684 0.3023 1.1944 IR Inten -- 2.7013 112.9030 6.3962 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.05 0.07 0.00 0.02 -0.04 -0.05 -0.02 0.07 2 9 0.03 0.05 -0.13 0.01 0.01 -0.03 0.02 -0.05 -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 0.06 0.02 5 7 -0.01 0.00 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 6 7 0.03 -0.06 -0.06 -0.01 0.01 0.04 0.03 0.04 -0.10 7 7 0.01 -0.01 0.01 0.01 0.01 0.01 0.03 0.04 0.04 8 7 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.03 0.01 -0.03 9 7 0.01 0.05 0.00 -0.01 -0.01 0.00 0.03 0.01 -0.01 10 6 -0.04 0.03 -0.02 -0.00 -0.01 -0.02 0.02 -0.10 -0.04 11 6 0.02 0.12 -0.13 -0.03 -0.04 0.04 0.14 -0.03 0.07 12 6 -0.02 0.01 -0.03 -0.01 -0.02 -0.06 -0.02 -0.10 -0.11 13 6 -0.08 -0.04 0.07 -0.02 -0.00 0.02 -0.00 -0.08 -0.01 14 6 -0.01 -0.03 -0.05 -0.00 0.01 0.02 0.01 0.06 0.06 15 6 -0.03 0.21 -0.03 -0.01 -0.06 0.01 0.11 -0.03 -0.03 16 6 -0.17 -0.08 -0.03 -0.05 0.02 0.00 -0.11 0.31 0.08 17 6 0.11 -0.00 0.09 0.04 -0.02 0.02 0.01 -0.02 0.01 18 6 0.01 -0.06 -0.03 0.00 0.01 0.02 -0.02 0.04 -0.05 19 6 -0.18 -0.04 0.03 -0.04 -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 -0.01 0.02 -0.02 0.01 -0.01 0.02 -0.04 -0.00 -0.07 23 6 0.03 0.02 -0.00 0.00 0.01 0.00 0.08 -0.30 -0.08 24 6 -0.03 0.09 0.04 0.01 -0.02 -0.02 -0.01 -0.02 0.01 25 6 0.00 -0.01 -0.00 -0.02 -0.00 -0.01 -0.02 0.01 -0.01 26 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.03 -0.02 0.03 27 6 -0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 28 6 -0.02 -0.01 -0.00 0.01 0.01 0.00 -0.05 -0.00 0.00 29 6 -0.01 -0.01 0.01 0.01 0.00 -0.00 -0.01 0.00 0.01 30 6 -0.02 0.12 0.03 0.01 -0.03 -0.00 0.00 -0.01 -0.01 31 6 0.04 -0.11 -0.04 -0.02 0.03 0.01 0.02 0.02 -0.02 32 1 0.06 0.07 -0.13 -0.05 -0.02 0.04 0.17 -0.00 0.11 33 1 -0.02 0.00 -0.04 -0.01 -0.02 -0.05 -0.01 -0.09 -0.23 34 1 -0.00 -0.01 -0.03 -0.00 -0.05 -0.06 0.09 -0.10 -0.07 35 1 -0.01 -0.24 -0.17 0.02 0.09 0.07 -0.05 0.10 0.04 36 1 -0.04 -0.08 0.03 0.02 0.01 -0.03 -0.06 0.23 0.14 37 1 -0.06 0.01 0.14 0.03 0.00 -0.04 -0.07 -0.03 -0.11 38 1 0.27 0.01 0.03 0.75 0.22 0.51 -0.28 -0.01 -0.03 39 1 0.18 0.01 0.16 0.08 0.00 0.07 0.01 0.05 0.03 40 1 -0.29 -0.01 -0.05 -0.05 -0.07 -0.02 -0.07 0.00 -0.02 41 1 0.19 0.03 0.03 0.05 0.01 0.01 -0.08 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 0.22 -0.01 -0.00 -0.07 0.03 0.03 -0.04 -0.14 44 1 -0.00 -0.02 -0.00 -0.03 -0.01 -0.02 -0.02 -0.02 -0.04 45 1 0.03 -0.24 -0.06 -0.01 0.06 0.01 -0.03 0.01 0.04 46 1 0.04 -0.23 -0.06 -0.01 0.06 0.00 -0.01 0.01 0.04 47 1 0.02 -0.24 -0.06 0.00 0.06 0.02 -0.06 0.03 0.02 48 1 0.01 -0.22 -0.06 0.01 0.06 0.02 -0.05 0.03 0.01 43 44 45 A A A Frequencies -- 614.1287 623.6010 637.8575 Red. masses -- 2.5865 5.1771 3.4861 Frc consts -- 0.5748 1.1862 0.8357 IR Inten -- 47.3013 17.7844 16.1889 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 -0.04 0.08 0.04 -0.01 -0.09 -0.01 -0.01 -0.01 2 9 -0.02 -0.02 0.05 -0.02 -0.04 0.01 -0.01 0.02 -0.00 3 9 0.01 0.00 -0.04 -0.11 0.01 -0.03 -0.05 -0.03 -0.02 4 8 -0.08 -0.05 0.02 -0.06 -0.01 0.02 0.00 0.05 0.03 5 7 -0.01 -0.00 -0.02 -0.01 -0.01 -0.01 -0.06 -0.05 -0.03 6 7 0.05 0.02 -0.09 -0.05 -0.06 0.09 0.00 0.00 -0.01 7 7 -0.00 0.01 -0.01 0.01 0.02 0.00 0.06 0.06 0.07 8 7 0.00 -0.00 0.01 -0.01 -0.00 -0.00 -0.05 0.00 -0.04 9 7 0.03 0.01 -0.01 -0.03 -0.00 0.01 0.00 0.00 0.00 10 6 -0.00 -0.01 0.05 -0.01 -0.04 0.01 0.00 -0.11 -0.04 11 6 0.10 0.00 -0.01 -0.09 -0.04 -0.02 0.05 -0.08 0.07 12 6 0.02 0.03 0.05 0.00 -0.01 0.01 -0.03 -0.12 -0.13 13 6 0.01 0.03 -0.04 0.11 -0.02 -0.01 0.05 0.00 0.01 14 6 0.01 -0.02 -0.02 -0.03 -0.05 -0.07 -0.01 0.01 0.02 15 6 0.06 0.11 -0.04 -0.15 0.25 0.13 0.01 0.09 0.05 16 6 0.08 0.02 -0.00 0.10 0.14 -0.01 0.03 0.03 -0.01 17 6 -0.06 -0.01 -0.07 0.06 -0.06 0.02 0.02 0.11 0.07 18 6 0.01 -0.03 -0.05 0.03 -0.17 0.00 0.01 -0.05 -0.03 19 6 0.08 0.01 -0.01 0.11 0.08 -0.03 0.05 -0.07 -0.04 20 6 -0.07 -0.02 -0.04 0.01 0.06 0.08 0.07 -0.11 0.02 21 6 0.01 -0.01 -0.00 0.01 0.01 0.01 0.05 0.07 0.04 22 6 -0.04 0.02 -0.04 0.02 0.04 0.07 -0.01 0.02 -0.01 23 6 -0.01 0.04 0.03 -0.02 -0.21 -0.04 -0.08 0.21 0.05 24 6 -0.02 0.01 0.01 0.00 0.05 0.00 -0.00 0.01 0.01 25 6 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 26 6 -0.04 -0.00 0.02 0.03 0.06 -0.02 -0.01 0.01 0.02 27 6 -0.01 -0.00 0.02 -0.00 0.03 -0.01 0.01 0.01 0.01 28 6 -0.04 -0.02 0.00 0.06 -0.02 -0.01 -0.01 -0.01 -0.00 29 6 -0.01 -0.01 0.01 0.02 -0.02 -0.01 0.00 -0.01 -0.01 30 6 -0.00 0.02 0.00 -0.01 0.06 0.03 -0.01 0.02 0.00 31 6 0.02 0.00 -0.03 -0.01 -0.04 0.03 0.00 -0.00 -0.01 32 1 0.17 -0.06 0.03 -0.12 -0.07 -0.06 0.05 -0.06 0.09 33 1 0.01 0.05 0.04 0.01 0.00 -0.05 -0.02 -0.09 -0.26 34 1 0.03 0.07 0.08 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 -0.05 0.07 0.07 -0.02 -0.06 -0.09 -0.04 0.16 0.05 37 1 -0.07 -0.05 -0.03 -0.03 -0.05 -0.06 -0.05 -0.06 -0.16 38 1 0.67 0.14 0.48 0.13 0.04 0.17 -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 0.15 -0.05 0.03 0.22 0.18 0.12 0.16 -0.31 -0.05 41 1 -0.13 -0.08 -0.02 0.01 0.37 0.13 0.20 -0.43 -0.08 42 1 0.03 -0.02 0.00 0.04 0.03 0.02 0.14 0.19 0.13 43 1 0.00 0.13 -0.07 -0.10 0.35 0.20 -0.04 0.14 0.02 44 1 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 -0.05 45 1 -0.03 -0.05 0.01 0.06 -0.10 -0.06 0.00 -0.04 0.00 46 1 -0.00 -0.03 0.01 0.02 -0.09 -0.05 0.01 -0.03 0.00 47 1 -0.04 -0.07 0.00 0.10 -0.19 -0.08 0.00 -0.07 -0.02 48 1 -0.03 -0.06 -0.01 0.07 -0.17 -0.06 0.01 -0.06 -0.02 46 47 48 A A A Frequencies -- 659.1383 661.3813 685.3202 Red. masses -- 7.1689 4.1594 3.9779 Frc consts -- 1.8351 1.0720 1.1007 IR Inten -- 0.4350 14.0087 16.7784 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.01 -0.04 -0.01 -0.01 -0.01 0.01 -0.01 0.04 2 9 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.01 0.01 3 9 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.09 -0.01 -0.02 4 8 0.01 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.03 0.08 5 7 0.06 0.04 0.05 0.20 0.11 0.16 0.02 0.02 0.02 6 7 0.01 -0.01 0.06 -0.01 0.02 -0.01 0.06 -0.12 -0.05 7 7 -0.05 -0.02 -0.03 -0.15 -0.06 -0.08 0.06 0.03 0.05 8 7 0.02 0.04 0.02 0.08 0.13 0.06 0.12 0.07 0.08 9 7 0.01 -0.01 0.05 -0.00 0.00 -0.01 0.01 -0.00 -0.00 10 6 0.00 -0.01 -0.01 0.02 -0.07 -0.04 -0.11 0.00 -0.01 11 6 -0.00 -0.02 0.01 0.04 -0.07 0.06 -0.07 0.07 -0.06 12 6 0.02 -0.02 0.01 0.07 -0.12 -0.01 -0.07 -0.02 -0.10 13 6 -0.00 -0.00 0.00 -0.00 -0.03 -0.00 0.05 0.01 -0.01 14 6 -0.00 -0.01 -0.01 -0.00 0.01 0.02 -0.01 0.01 -0.01 15 6 -0.02 0.02 0.05 0.01 0.05 0.04 -0.01 0.06 -0.08 16 6 -0.01 -0.00 0.00 -0.03 0.04 0.02 0.07 0.03 -0.02 17 6 0.00 0.00 0.00 -0.00 0.03 0.01 0.08 0.01 0.02 18 6 0.01 -0.03 0.01 0.01 -0.07 -0.03 -0.03 0.20 0.07 19 6 -0.01 -0.00 0.00 -0.02 -0.03 -0.00 0.08 0.02 -0.02 20 6 0.00 -0.00 -0.00 0.01 -0.03 -0.01 0.07 -0.01 0.07 21 6 -0.05 -0.02 -0.04 -0.16 -0.07 -0.13 -0.07 -0.05 -0.04 22 6 0.01 -0.00 0.05 -0.01 0.02 -0.02 0.01 -0.05 0.01 23 6 0.00 0.00 -0.00 -0.01 0.05 0.01 -0.04 -0.01 0.01 24 6 0.04 -0.02 0.08 -0.01 0.00 -0.01 -0.01 0.03 0.01 25 6 -0.00 0.01 -0.00 -0.02 0.04 -0.01 -0.09 -0.08 -0.07 26 6 -0.16 -0.11 0.28 0.02 0.04 -0.04 0.00 -0.07 -0.02 27 6 0.35 0.06 0.05 -0.06 0.01 -0.00 0.01 -0.06 -0.02 28 6 -0.30 -0.06 -0.02 0.05 -0.00 -0.00 -0.02 0.04 0.02 29 6 0.19 0.10 -0.24 -0.03 -0.03 0.04 -0.01 0.05 0.01 30 6 -0.04 0.02 -0.07 0.00 0.02 0.02 0.01 -0.07 -0.02 31 6 -0.13 0.04 -0.22 0.02 -0.01 0.04 -0.00 0.01 -0.00 32 1 -0.02 -0.02 -0.00 0.04 -0.04 0.07 -0.02 0.03 -0.03 33 1 0.03 -0.07 0.03 0.09 -0.26 0.03 -0.03 -0.07 -0.30 34 1 -0.00 -0.03 -0.01 0.02 -0.14 -0.04 0.09 0.02 -0.01 35 1 -0.01 0.01 -0.00 -0.04 0.10 0.04 0.04 -0.06 -0.00 36 1 -0.01 0.02 -0.00 -0.03 0.13 0.04 0.04 -0.11 -0.06 37 1 -0.01 -0.02 -0.04 -0.03 -0.06 -0.14 0.03 0.08 0.15 38 1 0.02 0.02 0.03 0.01 0.05 0.12 0.03 -0.03 0.04 39 1 0.01 0.00 0.01 0.01 0.03 0.02 0.06 0.02 0.01 40 1 -0.02 -0.01 -0.01 -0.01 -0.13 -0.04 0.18 0.01 0.07 41 1 0.00 -0.00 -0.00 0.03 -0.09 -0.03 0.13 0.02 0.05 42 1 -0.16 -0.09 -0.12 -0.52 -0.27 -0.37 -0.22 -0.18 -0.16 43 1 -0.06 0.03 0.11 -0.03 0.15 0.01 0.08 -0.35 -0.07 44 1 -0.01 0.00 -0.01 -0.04 0.00 -0.05 -0.29 -0.23 -0.22 45 1 -0.07 -0.11 0.28 0.02 -0.01 -0.05 -0.02 0.04 0.01 46 1 0.32 0.03 0.09 -0.05 -0.03 -0.02 -0.00 0.02 -0.00 47 1 -0.26 -0.06 -0.08 0.06 -0.07 -0.01 -0.06 0.21 0.07 48 1 0.13 0.07 -0.26 -0.01 -0.08 0.02 -0.04 0.21 0.06 49 50 51 A A A Frequencies -- 691.0249 705.6015 718.3498 Red. masses -- 3.9153 5.6117 4.6751 Frc consts -- 1.1015 1.6461 1.4214 IR Inten -- 31.1576 12.3234 11.0840 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 -0.02 -0.02 0.00 0.00 0.00 4 8 0.01 0.01 -0.03 -0.01 -0.02 0.07 0.01 0.04 -0.03 5 7 -0.08 -0.04 -0.06 0.04 0.04 0.03 -0.01 -0.05 -0.01 6 7 -0.03 0.09 0.03 0.05 0.22 -0.02 0.04 -0.02 -0.04 7 7 0.16 0.10 0.11 -0.03 -0.04 -0.01 -0.00 0.04 0.02 8 7 0.16 0.09 0.12 -0.01 -0.02 -0.01 -0.02 0.04 -0.01 9 7 -0.00 0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 10 6 0.05 0.02 0.02 -0.13 0.04 -0.03 0.01 -0.04 -0.03 11 6 0.04 -0.03 0.02 -0.14 0.04 -0.02 0.01 -0.12 0.08 12 6 -0.01 0.07 0.03 -0.08 -0.03 -0.13 0.06 -0.14 -0.03 13 6 -0.02 0.01 0.01 0.01 0.09 0.01 -0.08 0.32 0.08 14 6 0.01 -0.01 0.00 -0.01 0.03 0.03 0.00 -0.01 0.02 15 6 0.02 -0.07 0.02 0.08 -0.21 -0.22 0.02 0.10 0.02 16 6 -0.03 -0.02 0.00 0.07 -0.06 -0.03 0.05 -0.26 -0.06 17 6 -0.04 -0.01 -0.01 0.10 -0.01 -0.00 0.02 -0.09 -0.02 18 6 0.02 -0.13 -0.04 0.09 -0.20 -0.02 0.01 0.04 0.00 19 6 -0.04 -0.00 0.01 0.05 0.04 -0.00 -0.03 0.07 0.02 20 6 -0.04 0.01 -0.03 0.07 0.04 0.08 -0.03 0.13 0.03 21 6 -0.05 -0.05 -0.03 -0.01 -0.00 0.01 0.00 0.03 -0.02 22 6 -0.01 0.03 -0.00 -0.01 0.06 0.05 0.00 -0.03 -0.02 23 6 0.02 -0.01 -0.01 -0.03 -0.04 -0.00 0.03 -0.12 -0.03 24 6 0.00 -0.02 -0.01 0.02 -0.07 -0.03 -0.00 0.04 0.01 25 6 -0.15 -0.14 -0.12 0.03 0.00 0.02 -0.03 0.03 -0.02 26 6 -0.01 0.05 0.01 -0.04 0.08 0.03 -0.00 -0.03 -0.00 27 6 -0.01 0.04 0.01 -0.03 0.09 0.01 -0.01 -0.03 -0.01 28 6 0.01 -0.03 -0.01 -0.02 -0.08 -0.01 -0.01 0.02 0.02 29 6 0.01 -0.03 -0.01 0.01 -0.07 -0.02 -0.02 0.02 0.01 30 6 -0.01 0.05 0.01 -0.02 0.11 0.04 0.00 -0.04 -0.01 31 6 0.00 -0.01 0.00 0.01 -0.01 -0.02 0.01 0.01 -0.00 32 1 0.01 -0.01 0.01 -0.04 0.06 0.06 0.05 -0.08 0.14 33 1 -0.04 0.17 0.11 -0.03 -0.14 -0.31 0.04 -0.12 0.05 34 1 -0.05 0.06 0.01 0.06 -0.02 -0.06 -0.01 -0.20 -0.08 35 1 -0.01 0.01 -0.00 0.12 0.10 0.17 -0.02 0.18 0.10 36 1 -0.01 0.03 0.02 0.13 -0.19 -0.19 -0.01 0.13 -0.01 37 1 -0.00 -0.03 -0.05 0.13 0.13 0.17 -0.00 -0.10 -0.22 38 1 -0.08 -0.01 -0.08 -0.00 -0.03 -0.02 -0.10 0.03 0.01 39 1 -0.03 -0.03 -0.01 0.11 -0.08 -0.02 0.11 -0.43 -0.09 40 1 -0.09 0.02 -0.03 0.12 0.14 0.10 -0.11 0.40 0.10 41 1 -0.07 -0.00 -0.02 0.14 0.02 0.06 0.02 -0.10 -0.03 42 1 -0.15 -0.15 -0.12 -0.02 -0.02 -0.00 -0.01 0.09 -0.00 43 1 -0.05 0.20 0.04 -0.00 0.10 0.04 -0.02 0.12 0.01 44 1 -0.50 -0.38 -0.36 0.09 0.04 0.05 -0.04 0.01 -0.04 45 1 0.01 -0.02 -0.01 -0.06 0.01 0.01 -0.01 -0.05 -0.01 46 1 0.00 -0.01 0.00 -0.02 0.04 -0.00 -0.01 -0.04 -0.01 47 1 0.03 -0.14 -0.05 0.01 -0.27 -0.05 -0.02 0.07 0.03 48 1 0.03 -0.14 -0.04 0.05 -0.26 -0.08 -0.03 0.08 0.03 52 53 54 A A A Frequencies -- 735.3119 749.4686 762.3625 Red. masses -- 1.9682 7.3363 4.9920 Frc consts -- 0.6270 2.4279 1.7094 IR Inten -- 24.7444 3.7826 8.7268 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.01 0.01 0.00 0.02 -0.03 -0.01 -0.01 2 9 0.00 -0.00 0.01 -0.04 0.04 -0.20 -0.01 0.01 -0.03 3 9 -0.01 -0.00 -0.00 0.18 0.04 0.00 0.02 0.00 0.00 4 8 0.00 0.00 -0.00 0.00 -0.01 0.04 0.03 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 -0.01 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 0.00 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 0.13 0.04 -0.01 0.01 0.01 0.03 -0.02 -0.02 25 6 0.01 -0.01 0.00 -0.01 0.02 -0.00 0.09 -0.09 0.03 26 6 0.01 -0.05 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.04 27 6 0.01 -0.07 -0.02 0.01 -0.00 -0.00 -0.04 0.01 -0.02 28 6 -0.02 0.07 0.02 -0.00 0.01 -0.00 0.00 -0.03 0.03 29 6 -0.02 0.07 0.02 0.01 0.01 0.00 -0.03 -0.02 -0.02 30 6 0.03 -0.14 -0.04 0.01 -0.01 -0.01 -0.02 0.03 0.02 31 6 -0.01 0.04 0.01 -0.01 0.00 0.00 0.02 -0.00 -0.01 32 1 -0.01 0.01 0.02 -0.04 0.05 -0.02 0.09 -0.16 0.14 33 1 -0.01 0.02 -0.01 0.01 -0.12 -0.08 -0.19 0.22 -0.19 34 1 -0.01 0.04 -0.00 0.03 -0.10 -0.04 -0.17 0.34 -0.14 35 1 0.02 0.04 0.04 0.04 -0.00 0.05 -0.05 0.08 -0.02 36 1 0.03 -0.04 -0.05 0.04 -0.10 -0.06 -0.03 0.11 -0.02 37 1 0.03 0.02 0.01 0.04 0.09 0.14 -0.03 -0.22 -0.36 38 1 -0.01 -0.00 -0.02 0.09 0.01 0.07 -0.05 0.03 -0.06 39 1 0.00 0.04 -0.00 -0.31 -0.15 0.42 -0.00 -0.10 0.06 40 1 0.00 -0.03 -0.00 0.23 0.08 -0.11 0.03 0.05 -0.00 41 1 0.00 0.02 0.01 0.05 0.04 -0.07 0.06 -0.04 -0.02 42 1 0.00 -0.02 0.00 -0.02 0.03 -0.01 -0.03 -0.20 0.02 43 1 -0.17 0.81 0.21 -0.02 0.05 0.04 0.00 0.06 -0.03 44 1 0.01 -0.01 0.01 -0.00 0.01 -0.01 0.12 -0.06 0.07 45 1 0.04 -0.26 -0.08 0.01 -0.03 -0.02 -0.06 0.06 0.06 46 1 0.04 -0.21 -0.06 0.02 -0.02 -0.02 -0.08 0.05 0.05 47 1 -0.03 0.11 0.04 -0.01 0.00 0.00 0.01 -0.01 0.02 48 1 -0.03 0.15 0.04 0.01 0.01 0.00 -0.02 -0.00 -0.01 55 56 57 A A A Frequencies -- 773.0018 776.7943 778.0159 Red. masses -- 3.2353 2.0274 6.7749 Frc consts -- 1.1390 0.7208 2.4162 IR Inten -- 24.9087 36.6873 9.0134 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.02 -0.05 -0.00 0.01 -0.01 -0.07 -0.01 -0.01 2 9 -0.01 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.04 -0.05 0.09 -0.01 -0.02 0.03 -0.00 -0.01 0.00 5 7 0.02 0.02 0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.01 6 7 -0.08 0.00 0.10 -0.02 -0.03 0.02 0.01 -0.02 0.12 7 7 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.02 -0.00 8 7 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.02 -0.00 9 7 -0.01 -0.01 0.00 -0.00 0.01 0.00 0.18 0.06 -0.08 10 6 -0.03 0.00 0.01 -0.01 -0.00 0.00 0.00 0.00 0.00 11 6 0.20 0.12 -0.08 0.04 0.05 -0.04 -0.07 0.04 -0.04 12 6 -0.06 -0.04 -0.10 -0.00 -0.03 -0.01 0.04 -0.06 0.05 13 6 -0.02 0.07 0.02 -0.00 0.01 0.00 0.01 -0.03 -0.01 14 6 0.04 0.05 0.01 0.01 0.03 0.01 -0.02 0.01 -0.01 15 6 0.01 -0.13 0.14 -0.00 -0.03 0.03 -0.03 -0.03 0.07 16 6 0.03 -0.04 -0.01 0.01 -0.01 -0.00 -0.00 0.01 0.00 17 6 0.01 0.00 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.03 -0.07 -0.07 -0.03 0.13 0.02 0.16 0.04 -0.08 19 6 0.02 0.01 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 0.03 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 21 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 22 6 -0.01 0.06 -0.04 0.03 -0.14 -0.05 0.09 0.06 -0.10 23 6 0.00 -0.03 -0.00 0.00 -0.01 0.00 -0.00 0.01 0.00 24 6 -0.02 0.05 0.02 0.02 -0.11 -0.03 0.18 0.07 -0.08 25 6 0.01 -0.00 0.00 -0.00 0.01 -0.00 -0.02 0.02 -0.01 26 6 0.02 -0.01 -0.01 -0.00 0.03 0.01 0.02 -0.09 0.29 27 6 0.02 -0.02 0.02 -0.01 0.02 0.01 -0.22 0.01 -0.18 28 6 0.01 0.04 -0.00 0.02 -0.06 -0.02 0.02 -0.06 0.23 29 6 -0.00 0.03 0.02 0.01 -0.06 -0.02 -0.18 0.02 -0.15 30 6 0.01 -0.05 -0.02 -0.02 0.10 0.03 -0.10 -0.05 0.04 31 6 -0.01 0.01 0.01 0.01 -0.03 -0.01 0.13 0.05 -0.06 32 1 0.12 -0.04 -0.24 0.02 0.01 -0.08 -0.12 0.04 -0.08 33 1 -0.03 -0.08 -0.22 0.01 -0.04 -0.05 0.04 -0.05 0.04 34 1 0.04 -0.03 -0.05 0.02 -0.03 -0.00 0.04 -0.06 0.04 35 1 -0.09 -0.37 -0.32 -0.01 -0.10 -0.07 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 0.07 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 0.06 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 -0.07 -0.07 44 1 0.03 0.01 0.01 -0.00 0.01 -0.00 -0.02 0.01 -0.01 45 1 0.07 -0.14 -0.05 -0.05 0.27 0.09 -0.25 -0.17 0.26 46 1 0.04 -0.16 -0.03 -0.06 0.29 0.10 -0.40 -0.15 0.09 47 1 0.02 -0.00 -0.02 0.01 0.02 0.00 0.11 -0.01 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 -- 833.2062 840.9248 847.9485 Red. masses -- 1.4016 1.4098 1.3592 Frc consts -- 0.5733 0.5874 0.5758 IR Inten -- 1.5562 65.8613 10.6077 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 2 9 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 3 9 -0.00 -0.01 -0.00 0.00 -0.02 -0.00 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 7 7 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 6 -0.01 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 11 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.00 12 6 0.00 -0.02 -0.02 0.00 -0.01 -0.01 -0.00 0.00 -0.00 13 6 -0.02 0.07 0.02 -0.01 0.04 0.01 -0.00 0.00 0.00 14 6 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 6 0.01 -0.00 0.02 0.01 -0.00 0.01 0.00 -0.00 -0.00 16 6 0.01 -0.05 -0.01 -0.01 0.03 0.01 -0.00 -0.00 -0.00 17 6 0.02 -0.07 -0.02 0.01 -0.03 -0.01 0.00 -0.00 -0.00 18 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.04 -0.01 19 6 -0.02 0.09 0.02 0.03 -0.12 -0.03 -0.00 -0.00 -0.00 20 6 0.03 -0.09 -0.02 0.02 -0.07 -0.01 0.00 -0.00 -0.00 21 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 22 6 0.01 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.01 0.00 23 6 -0.01 0.03 0.01 -0.02 0.09 0.02 -0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 0.06 0.02 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 26 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.11 -0.03 27 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.03 0.01 28 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.02 -0.09 -0.02 29 6 0.00 -0.00 0.01 0.00 -0.00 0.01 -0.01 0.04 0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.03 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 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 -0.03 -0.01 -0.01 -0.02 -0.00 0.00 0.00 38 1 -0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.00 -0.00 0.00 39 1 -0.10 0.41 0.09 -0.03 0.14 0.03 -0.00 0.00 0.00 40 1 0.12 -0.51 -0.13 -0.17 0.79 0.20 -0.00 0.00 0.00 41 1 -0.14 0.66 0.16 -0.10 0.47 0.12 -0.00 0.01 0.00 42 1 -0.01 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 43 1 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.02 0.03 0.01 44 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 45 1 0.01 -0.00 -0.01 0.00 -0.00 -0.01 -0.12 0.61 0.19 46 1 0.01 -0.00 0.00 0.01 -0.00 0.00 0.05 -0.25 -0.08 47 1 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.11 0.59 0.18 48 1 -0.01 -0.00 0.01 -0.01 -0.00 0.01 0.05 -0.26 -0.08 61 62 63 A A A Frequencies -- 859.8668 869.7608 871.0914 Red. masses -- 5.1468 1.4110 1.6128 Frc consts -- 2.2421 0.6289 0.7210 IR Inten -- 38.0459 15.0512 30.5372 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 -0.02 44 1 -0.00 0.01 0.00 0.10 0.08 0.08 -0.00 -0.00 -0.00 45 1 0.04 0.07 -0.09 -0.00 -0.00 0.00 -0.02 0.14 0.04 46 1 0.10 -0.07 0.08 -0.00 0.00 -0.00 -0.10 0.54 0.16 47 1 -0.20 0.00 0.01 0.00 0.00 -0.00 -0.03 0.15 0.04 48 1 -0.12 -0.14 0.13 0.00 0.00 -0.00 -0.14 0.70 0.22 64 65 66 A A A Frequencies -- 902.5809 911.9953 919.1452 Red. masses -- 1.4001 2.9284 4.7693 Frc consts -- 0.6720 1.4351 2.3740 IR Inten -- 5.1574 22.7954 5.6697 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.05 -0.01 -0.01 2 9 -0.00 0.00 -0.00 -0.01 0.00 -0.02 -0.00 0.00 -0.01 3 9 -0.00 -0.00 -0.00 -0.02 -0.00 -0.01 -0.01 -0.00 -0.00 4 8 0.01 0.00 -0.01 0.09 0.04 -0.14 0.04 0.02 -0.06 5 7 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.00 0.00 0.01 6 7 0.00 0.00 0.00 0.03 -0.00 0.06 -0.14 0.03 -0.21 7 7 0.02 0.02 0.01 0.03 0.02 -0.06 0.01 0.01 -0.03 8 7 0.02 0.02 0.02 -0.01 0.00 0.01 -0.00 -0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 10 6 -0.01 -0.00 0.00 -0.18 -0.02 -0.01 -0.05 -0.03 -0.01 11 6 0.00 -0.00 -0.00 0.02 -0.02 0.00 0.06 -0.03 -0.02 12 6 -0.01 -0.00 0.01 -0.10 -0.04 0.21 -0.05 -0.00 0.07 13 6 -0.00 0.00 -0.00 -0.05 -0.00 -0.00 -0.02 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.01 0.02 0.05 0.04 0.04 15 6 0.00 -0.00 0.00 0.02 -0.03 0.03 -0.03 -0.00 -0.06 16 6 0.00 -0.00 0.00 0.02 -0.00 0.02 0.01 -0.01 0.01 17 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 0.01 18 6 0.00 0.00 -0.00 0.03 0.01 -0.03 -0.15 -0.06 0.08 19 6 0.00 0.00 -0.00 0.05 0.01 -0.01 0.02 0.01 -0.00 20 6 0.00 -0.00 0.00 0.03 -0.00 0.03 0.01 -0.01 0.01 21 6 0.02 0.02 0.01 0.03 -0.01 -0.03 0.01 -0.00 -0.01 22 6 -0.00 -0.00 -0.00 -0.09 -0.00 -0.07 0.29 0.00 0.24 23 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 24 6 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.07 -0.02 0.03 25 6 -0.12 -0.09 -0.09 -0.00 0.02 0.02 0.00 0.00 0.01 26 6 -0.00 0.00 -0.00 -0.01 0.00 -0.02 0.04 -0.01 0.07 27 6 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.03 0.01 -0.06 28 6 -0.00 0.00 -0.00 -0.02 0.00 -0.02 0.10 -0.01 0.07 29 6 -0.00 -0.00 0.00 -0.00 -0.01 0.03 0.00 0.04 -0.12 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.00 0.01 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.00 32 1 0.00 -0.00 0.00 0.07 -0.11 -0.00 0.07 -0.16 -0.09 33 1 -0.00 0.00 -0.02 -0.01 -0.02 -0.43 -0.02 0.02 -0.17 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 -0.14 -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 0.15 0.04 0.01 48 1 -0.00 -0.00 0.00 -0.02 -0.01 0.02 0.09 0.06 -0.11 67 68 69 A A A Frequencies -- 964.9457 974.7296 975.8008 Red. masses -- 2.3799 5.0932 1.3268 Frc consts -- 1.3056 2.8511 0.7443 IR Inten -- 1.6499 29.7403 0.0228 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 -0.00 0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 0.02 0.00 0.01 -0.00 -0.00 -0.00 4 8 -0.01 -0.02 0.03 0.00 -0.01 -0.01 -0.00 -0.00 0.00 5 7 0.00 -0.05 -0.01 -0.08 0.00 0.12 0.00 0.00 -0.00 6 7 -0.01 0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 0.01 -0.00 -0.00 -0.10 0.16 -0.01 -0.00 -0.00 0.00 8 7 -0.04 0.05 0.01 0.28 -0.25 -0.13 -0.00 0.00 0.00 9 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 10 6 -0.08 0.19 0.01 0.00 0.03 0.01 0.00 -0.00 -0.00 11 6 0.04 0.07 0.10 0.00 0.01 0.01 -0.00 0.00 0.00 12 6 0.03 -0.06 -0.01 -0.02 -0.04 0.03 0.00 0.00 0.00 13 6 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.00 -0.00 0.00 14 6 0.01 -0.11 -0.08 0.00 -0.01 -0.01 -0.00 -0.00 -0.00 15 6 0.05 -0.02 0.06 0.01 -0.00 0.01 -0.00 0.00 -0.00 16 6 -0.01 0.03 0.01 -0.01 0.01 -0.01 0.00 -0.00 0.00 17 6 0.02 -0.08 -0.02 0.01 -0.05 -0.02 -0.00 0.00 0.00 18 6 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.00 19 6 0.01 -0.01 -0.02 -0.02 -0.01 -0.04 0.00 0.00 0.00 20 6 -0.00 0.06 0.04 -0.01 0.03 0.04 0.00 -0.00 -0.00 21 6 0.02 0.02 -0.04 -0.05 -0.10 0.17 0.00 0.00 -0.00 22 6 -0.00 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 23 6 -0.00 -0.00 -0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 -0.00 -0.00 0.00 0.00 -0.01 -0.00 25 6 -0.01 -0.01 0.02 -0.01 0.19 -0.18 0.00 -0.00 0.00 26 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.11 0.03 27 6 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 28 6 0.02 -0.00 0.01 0.00 -0.00 0.00 0.02 -0.12 -0.03 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 -0.14 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 -0.15 0.00 -0.00 -0.02 0.00 0.00 -0.00 37 1 0.04 -0.17 -0.30 0.01 -0.02 -0.03 0.00 -0.00 -0.00 38 1 0.13 -0.02 -0.24 -0.03 -0.02 -0.02 -0.00 0.00 0.00 39 1 -0.15 0.55 0.11 -0.15 0.36 0.02 0.00 -0.01 -0.00 40 1 -0.00 0.06 -0.00 -0.08 0.04 -0.07 0.00 -0.00 0.00 41 1 0.12 -0.39 -0.08 0.05 -0.22 -0.01 -0.00 0.01 0.00 42 1 0.04 -0.00 -0.04 -0.35 0.26 0.18 0.00 -0.00 -0.00 43 1 0.02 0.01 0.01 0.00 0.00 -0.00 0.01 -0.03 -0.01 44 1 0.02 -0.03 0.00 -0.25 0.35 -0.04 0.00 -0.00 -0.00 45 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.12 -0.61 -0.19 46 1 0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 0.00 47 1 0.03 0.01 0.00 0.00 0.01 0.00 -0.13 0.69 0.21 48 1 0.01 0.01 -0.02 0.00 0.00 -0.00 -0.00 0.01 0.00 70 71 72 A A A Frequencies -- 979.8006 983.9025 996.6857 Red. masses -- 1.9525 2.3551 1.3247 Frc consts -- 1.1044 1.3433 0.7754 IR Inten -- 38.5520 42.8355 0.2453 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 0.08 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 -0.15 -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 0.09 -0.00 0.00 -0.00 33 1 -0.02 0.04 0.00 -0.02 -0.01 -0.17 -0.00 0.00 -0.00 34 1 -0.02 0.08 0.01 0.12 -0.02 0.10 0.00 0.00 0.00 35 1 -0.01 -0.07 -0.03 0.02 0.04 0.03 0.00 -0.00 -0.00 36 1 -0.03 0.06 0.17 0.03 -0.07 -0.14 0.00 -0.00 -0.00 37 1 -0.06 0.08 0.17 0.05 -0.04 -0.09 0.00 0.00 0.00 38 1 -0.07 0.00 0.06 0.07 0.00 0.01 -0.00 0.00 0.00 39 1 -0.33 0.64 -0.02 -0.15 -0.51 -0.36 -0.00 0.00 0.00 40 1 -0.19 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 -- 1011.8269 1028.3902 1031.5527 Red. masses -- 2.6418 2.4345 3.1100 Frc consts -- 1.5935 1.5169 1.9498 IR Inten -- 50.8032 85.8677 6.3500 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 -0.05 0.00 -0.01 -0.02 -0.04 -0.00 -0.02 -0.00 13 6 0.07 0.08 0.04 0.02 -0.01 0.01 0.02 -0.00 0.00 14 6 -0.08 -0.02 -0.07 -0.02 0.06 -0.10 0.02 -0.00 0.01 15 6 0.04 -0.00 0.06 0.06 -0.00 0.11 -0.02 0.00 -0.01 16 6 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 17 6 0.01 -0.05 -0.01 -0.00 0.01 -0.01 -0.00 0.00 0.00 18 6 -0.03 -0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 0.01 19 6 -0.05 -0.04 0.07 -0.00 0.00 -0.01 -0.01 -0.01 0.01 20 6 -0.03 0.03 -0.09 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 21 6 -0.01 0.01 0.01 0.06 -0.02 -0.06 -0.04 0.02 0.04 22 6 0.00 -0.00 0.01 -0.02 -0.01 0.03 0.00 -0.01 0.03 23 6 0.01 0.01 0.01 -0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 -0.02 -0.01 0.01 0.02 0.00 -0.00 0.03 0.01 -0.01 25 6 0.01 -0.02 0.02 -0.02 0.04 -0.01 0.01 -0.02 0.01 26 6 0.00 0.00 -0.00 0.00 -0.00 0.02 0.07 -0.04 0.18 27 6 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.11 0.03 -0.16 28 6 0.02 -0.00 0.01 -0.02 0.00 -0.02 -0.12 0.03 -0.17 29 6 -0.00 0.00 -0.02 0.00 -0.01 0.03 0.07 -0.05 0.19 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.01 -0.01 31 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 32 1 -0.04 0.29 0.09 -0.04 -0.40 -0.10 -0.03 -0.01 -0.02 33 1 -0.11 0.10 -0.36 0.00 -0.08 -0.04 -0.00 -0.00 -0.04 34 1 0.24 0.08 0.23 -0.03 0.03 -0.03 0.05 -0.10 -0.01 35 1 0.12 0.03 0.12 0.10 -0.40 -0.22 -0.02 -0.01 -0.03 36 1 0.10 -0.30 -0.35 0.01 -0.33 -0.02 -0.02 0.05 0.06 37 1 0.14 0.14 0.15 -0.05 0.24 0.48 -0.02 -0.03 -0.04 38 1 -0.11 -0.00 0.17 -0.02 0.03 -0.03 0.03 -0.00 -0.04 39 1 -0.06 0.28 0.07 0.01 -0.05 -0.03 0.00 -0.03 -0.01 40 1 -0.05 0.00 0.10 -0.00 -0.00 -0.01 -0.01 -0.01 0.01 41 1 -0.03 -0.07 -0.12 -0.06 -0.00 0.01 0.00 0.01 -0.02 42 1 0.02 -0.02 0.02 0.09 -0.05 -0.06 -0.07 0.05 0.04 43 1 0.02 0.00 -0.00 -0.11 -0.05 0.10 -0.06 -0.03 0.08 44 1 -0.06 0.01 0.06 0.11 -0.05 -0.10 -0.08 0.03 0.07 45 1 0.00 -0.00 -0.00 0.02 -0.00 0.02 0.38 0.01 0.20 46 1 0.01 -0.01 -0.01 0.01 0.01 -0.05 0.06 0.13 -0.43 47 1 0.02 0.00 0.01 -0.01 0.01 -0.05 0.03 0.13 -0.41 48 1 -0.00 0.01 -0.02 0.04 0.00 0.04 0.36 0.01 0.23 76 77 78 A A A Frequencies -- 1035.8731 1062.3206 1072.6380 Red. masses -- 3.1854 3.9653 2.2905 Frc consts -- 2.0138 2.6366 1.5527 IR Inten -- 32.0080 99.8994 11.5287 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 -0.04 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 -0.01 -0.01 0.02 -0.07 23 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 24 6 -0.02 -0.01 0.01 0.03 0.01 -0.02 -0.11 -0.04 0.05 25 6 -0.04 0.07 -0.02 -0.03 0.04 -0.00 0.01 -0.01 -0.00 26 6 0.03 -0.02 0.07 -0.00 0.00 -0.02 0.02 -0.01 0.04 27 6 -0.04 0.01 -0.05 0.01 -0.00 0.02 -0.03 0.00 -0.04 28 6 -0.02 0.01 -0.04 -0.01 -0.00 0.00 0.05 0.01 0.01 29 6 0.03 -0.01 0.04 -0.01 -0.00 0.01 0.03 0.02 -0.05 30 6 0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 0.05 0.38 0.13 0.01 -0.11 -0.02 0.29 -0.16 0.15 33 1 -0.03 0.08 0.01 -0.10 0.04 -0.44 0.02 -0.08 0.02 34 1 -0.06 0.31 0.13 0.26 -0.15 0.13 -0.04 -0.04 -0.07 35 1 -0.01 0.24 0.17 -0.08 0.04 -0.04 0.09 -0.00 0.09 36 1 0.04 0.07 -0.15 -0.06 0.24 0.24 0.05 -0.17 -0.15 37 1 0.09 -0.09 -0.25 -0.07 -0.12 -0.14 0.07 0.12 0.16 38 1 -0.07 -0.01 0.13 0.13 -0.01 -0.23 0.01 0.02 -0.05 39 1 -0.02 0.12 0.04 -0.10 -0.12 -0.09 0.02 -0.02 -0.02 40 1 0.02 0.02 -0.01 -0.12 -0.06 0.11 -0.00 0.01 -0.03 41 1 0.03 -0.03 0.01 0.08 0.08 -0.16 -0.10 -0.03 0.03 42 1 0.22 -0.17 -0.12 0.17 -0.11 -0.09 -0.04 0.04 0.02 43 1 0.09 0.04 -0.07 0.01 -0.00 -0.01 0.47 0.21 -0.48 44 1 0.21 -0.09 -0.18 0.07 -0.03 -0.08 0.00 -0.01 0.00 45 1 0.16 0.01 0.08 -0.05 -0.00 -0.02 0.23 0.03 0.07 46 1 0.03 0.05 -0.16 -0.02 -0.02 0.07 0.03 0.05 -0.14 47 1 0.04 0.05 -0.13 -0.04 -0.02 0.03 0.09 0.03 -0.04 48 1 0.13 0.01 0.05 -0.04 -0.01 0.00 0.13 0.04 -0.04 79 80 81 A A A Frequencies -- 1106.6138 1117.9305 1130.5859 Red. masses -- 2.9688 2.2365 1.8075 Frc consts -- 2.1420 1.6468 1.3612 IR Inten -- 4.2989 106.2313 24.9957 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 -0.01 -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 0.08 0.05 38 1 0.06 -0.02 -0.05 -0.11 0.01 0.18 0.03 0.01 -0.02 39 1 -0.20 -0.06 -0.08 -0.15 0.00 -0.07 -0.19 -0.03 -0.13 40 1 0.07 -0.04 0.19 0.13 -0.02 0.19 0.19 -0.01 0.23 41 1 0.58 0.18 -0.19 0.38 0.12 -0.13 0.46 0.14 -0.14 42 1 0.05 -0.05 -0.02 -0.06 0.05 0.02 -0.09 0.08 0.03 43 1 0.19 0.09 -0.22 0.14 0.10 -0.15 -0.20 -0.10 0.22 44 1 -0.02 0.02 0.01 -0.00 -0.00 0.01 0.03 -0.02 -0.01 45 1 0.13 0.02 0.03 0.08 0.02 0.00 -0.18 -0.04 0.00 46 1 0.03 0.04 -0.11 -0.03 -0.01 0.02 0.08 0.03 -0.04 47 1 0.04 0.01 -0.00 -0.03 -0.02 0.04 0.07 0.04 -0.09 48 1 0.08 0.03 -0.03 0.07 0.02 -0.01 -0.18 -0.04 0.03 82 83 84 A A A Frequencies -- 1143.7872 1161.5021 1169.4367 Red. masses -- 1.4104 1.7939 2.1379 Frc consts -- 1.0872 1.4259 1.7226 IR Inten -- 7.1274 63.6083 25.2371 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.03 -0.01 0.06 0.01 -0.00 0.02 3 9 0.01 0.00 0.00 0.06 0.01 0.02 0.03 0.00 0.01 4 8 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 0.03 5 7 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 0.08 6 7 -0.04 -0.00 -0.02 0.03 0.01 -0.02 -0.04 -0.02 0.03 7 7 -0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 -0.02 8 7 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.02 0.02 -0.04 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.02 0.00 0.02 -0.01 -0.00 0.06 0.06 0.02 -0.10 11 6 0.04 -0.00 -0.02 -0.03 -0.00 -0.06 0.06 -0.03 0.10 12 6 0.01 -0.00 -0.01 0.00 -0.01 -0.01 -0.03 0.03 0.02 13 6 -0.00 0.00 -0.00 -0.00 -0.01 0.02 -0.11 -0.01 -0.02 14 6 -0.02 -0.00 0.01 0.01 -0.02 0.04 -0.02 0.04 -0.06 15 6 -0.01 -0.00 0.01 0.02 -0.00 0.04 -0.04 0.01 -0.08 16 6 -0.00 0.00 -0.01 -0.07 0.01 -0.11 -0.05 -0.01 -0.02 17 6 -0.01 -0.00 -0.00 0.06 0.01 0.02 0.00 -0.00 -0.00 18 6 0.01 -0.00 0.02 -0.00 -0.00 -0.00 0.01 -0.00 0.00 19 6 -0.00 -0.00 0.00 -0.02 0.01 -0.06 0.03 0.02 -0.04 20 6 0.00 0.00 0.00 -0.05 -0.01 -0.02 0.02 -0.00 0.03 21 6 -0.01 0.00 0.01 -0.01 -0.00 0.02 0.07 -0.02 -0.08 22 6 -0.01 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.00 0.00 23 6 -0.01 -0.00 -0.00 -0.10 -0.01 -0.04 -0.04 -0.00 -0.03 24 6 0.06 0.00 0.03 -0.01 -0.01 0.01 0.02 0.01 -0.02 25 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.04 0.01 0.05 26 6 0.04 0.03 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 27 6 -0.07 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 28 6 -0.08 -0.01 -0.02 0.01 0.00 0.00 -0.01 -0.00 -0.00 29 6 0.05 0.02 -0.04 -0.00 0.00 -0.01 0.00 -0.00 0.01 30 6 0.03 -0.01 0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.07 0.01 0.02 -0.14 0.06 -0.12 0.17 -0.05 0.18 33 1 0.01 -0.04 0.01 0.01 -0.06 -0.03 -0.10 0.40 0.03 34 1 -0.02 0.03 -0.01 -0.02 0.03 -0.00 0.14 -0.35 -0.07 35 1 0.03 0.05 0.08 -0.05 0.10 0.04 0.10 -0.18 -0.07 36 1 0.02 -0.04 -0.08 -0.01 0.10 0.03 0.01 -0.18 -0.04 37 1 0.04 0.03 0.01 -0.00 -0.07 -0.11 0.00 0.13 0.21 38 1 0.02 0.00 -0.02 0.01 -0.00 -0.05 -0.07 -0.01 0.08 39 1 -0.03 -0.01 -0.02 0.35 0.03 0.28 0.12 0.02 0.11 40 1 0.05 -0.00 0.05 0.53 0.01 0.43 0.38 0.02 0.27 41 1 0.07 0.02 -0.02 -0.38 -0.11 0.08 0.07 0.01 0.02 42 1 -0.02 0.02 0.01 0.01 -0.02 0.02 0.11 -0.05 -0.09 43 1 0.01 0.00 -0.00 0.02 0.01 -0.03 -0.02 -0.01 0.03 44 1 0.01 -0.01 -0.01 0.06 -0.03 -0.05 -0.22 0.13 0.17 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 -- 1172.6225 1195.9105 1204.7653 Red. masses -- 1.7749 2.4521 1.3569 Frc consts -- 1.4380 2.0663 1.1604 IR Inten -- 57.3503 22.7152 15.2361 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 0.01 -0.03 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 4 8 0.00 0.00 -0.00 0.01 0.01 -0.03 -0.00 -0.00 0.00 5 7 0.04 -0.05 -0.02 0.01 0.01 0.02 -0.00 -0.00 0.00 6 7 0.01 0.00 -0.01 0.03 0.01 -0.02 -0.02 -0.00 -0.00 7 7 -0.00 -0.02 0.02 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 7 0.07 -0.03 -0.06 0.01 0.00 -0.01 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.04 -0.01 0.02 10 6 -0.02 -0.01 0.01 0.11 0.02 0.19 -0.01 -0.00 -0.01 11 6 -0.01 0.00 -0.03 -0.06 0.01 -0.08 0.01 -0.00 0.01 12 6 -0.01 0.03 -0.02 -0.04 -0.04 -0.06 0.00 0.00 0.00 13 6 0.03 0.01 0.01 -0.16 -0.05 0.01 0.01 0.00 -0.00 14 6 0.00 -0.01 0.01 0.02 -0.04 0.05 -0.00 0.00 -0.00 15 6 0.01 -0.00 0.02 0.01 0.00 0.04 -0.01 -0.00 -0.01 16 6 0.01 0.00 -0.01 -0.03 -0.02 0.07 0.00 0.00 -0.00 17 6 0.01 0.00 0.01 -0.05 0.01 -0.07 0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 0.01 0.00 0.01 0.03 0.01 -0.01 19 6 -0.01 -0.00 0.00 0.07 0.02 -0.02 -0.00 -0.00 0.00 20 6 -0.01 0.00 -0.01 0.06 0.00 0.05 -0.00 -0.00 -0.00 21 6 0.03 0.07 -0.10 0.02 -0.00 -0.02 -0.00 -0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.01 -0.00 -0.01 0.01 0.00 -0.01 23 6 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 0.02 25 6 -0.08 -0.05 0.15 -0.01 -0.00 0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.00 0.03 27 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.01 -0.04 28 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.01 -0.01 0.04 29 6 0.00 0.00 -0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.03 30 6 0.00 0.00 -0.00 0.01 0.00 -0.00 0.12 0.04 -0.05 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.02 -0.01 0.01 32 1 -0.04 0.01 -0.04 -0.20 0.02 -0.20 0.03 -0.00 0.02 33 1 0.01 -0.07 -0.01 -0.09 0.18 -0.03 0.00 -0.01 0.00 34 1 -0.08 0.18 0.01 0.10 -0.14 -0.04 -0.00 0.00 0.00 35 1 -0.02 0.04 0.02 -0.09 0.16 0.06 0.01 -0.01 -0.00 36 1 -0.00 0.04 0.01 -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 -0.05 -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 0.05 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 0.01 0.00 -0.01 0.04 0.03 -0.08 0.13 0.10 -0.27 47 1 0.00 -0.00 0.00 -0.03 -0.02 0.05 -0.34 -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 -- 1227.8287 1235.2507 1242.6104 Red. masses -- 2.5945 1.7556 1.8250 Frc consts -- 2.3045 1.5783 1.6603 IR Inten -- 39.8299 57.8331 1.9002 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 -0.01 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 0.01 -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 -- 1250.4247 1263.9971 1304.5972 Red. masses -- 2.4354 1.8434 3.9396 Frc consts -- 2.2435 1.7352 3.9506 IR Inten -- 16.8336 25.0638 82.9747 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.01 0.00 -0.01 0.04 0.02 -0.01 0.07 3 9 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.14 -0.03 -0.02 4 8 0.02 0.01 -0.02 -0.00 0.00 -0.01 0.01 0.00 -0.01 5 7 0.01 -0.13 0.14 0.01 0.02 -0.03 -0.00 -0.01 0.01 6 7 -0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 7 7 -0.01 0.10 -0.08 -0.00 -0.01 0.01 -0.00 0.00 -0.00 8 7 -0.05 -0.01 0.07 0.01 -0.00 -0.01 -0.00 0.00 -0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 10 6 -0.07 -0.06 0.05 0.06 0.01 0.07 0.01 -0.01 0.04 11 6 -0.01 0.05 -0.03 0.00 -0.01 -0.01 0.01 -0.00 -0.01 12 6 -0.03 0.11 -0.03 -0.00 -0.03 -0.01 0.00 0.02 -0.00 13 6 0.03 0.01 -0.01 -0.10 0.01 -0.13 -0.04 0.01 -0.07 14 6 -0.01 -0.03 0.02 0.00 -0.00 0.00 0.00 0.00 0.00 15 6 0.01 -0.01 0.02 -0.00 0.00 -0.01 0.00 0.00 -0.00 16 6 0.03 0.02 -0.04 0.05 0.04 -0.12 -0.11 0.02 -0.19 17 6 -0.01 -0.01 0.01 -0.07 -0.02 0.02 -0.09 -0.05 0.13 18 6 -0.01 -0.00 0.01 0.00 0.00 0.00 -0.01 -0.00 -0.01 19 6 -0.02 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 20 6 -0.01 0.00 -0.01 0.02 -0.00 0.03 0.12 0.02 0.03 21 6 0.09 -0.03 -0.08 -0.01 0.01 0.01 0.00 0.00 -0.00 22 6 -0.02 -0.01 0.02 0.00 0.00 -0.00 0.00 -0.00 0.01 23 6 -0.00 -0.01 0.02 0.01 -0.02 0.08 0.34 0.09 -0.04 24 6 0.03 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 25 6 0.02 0.00 -0.03 -0.00 -0.00 0.01 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 29 6 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 30 6 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.08 -0.18 -0.09 -0.05 0.07 -0.01 -0.02 0.05 0.01 33 1 -0.08 0.28 0.11 -0.01 0.01 -0.03 0.02 -0.04 -0.04 34 1 0.02 -0.33 -0.20 0.02 0.02 0.02 -0.03 -0.06 -0.05 35 1 -0.04 0.10 0.06 -0.00 0.01 0.00 -0.01 0.01 -0.00 36 1 0.01 0.06 -0.05 -0.00 0.01 0.01 0.00 0.00 0.00 37 1 0.03 -0.05 -0.09 -0.00 -0.00 -0.00 -0.01 -0.01 -0.01 38 1 -0.09 -0.00 0.15 -0.02 -0.00 -0.05 -0.00 0.01 0.03 39 1 0.09 0.00 0.10 0.54 -0.00 0.59 -0.45 -0.07 -0.18 40 1 -0.14 -0.01 -0.10 -0.32 0.00 -0.29 0.21 0.01 0.16 41 1 0.02 0.01 -0.02 0.28 0.07 -0.04 -0.57 -0.19 0.27 42 1 -0.20 0.34 -0.08 0.00 -0.01 0.01 0.02 -0.02 -0.00 43 1 0.10 0.05 -0.08 -0.01 -0.01 0.01 -0.00 -0.00 0.01 44 1 0.39 -0.23 -0.28 -0.02 0.01 0.02 -0.01 0.01 0.01 45 1 -0.06 -0.01 -0.00 0.00 0.00 0.00 0.02 0.00 0.00 46 1 -0.02 -0.01 0.03 0.00 0.00 -0.00 -0.01 -0.01 0.02 47 1 -0.02 -0.01 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 48 1 -0.06 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 94 95 96 A A A Frequencies -- 1311.7738 1317.8140 1334.0705 Red. masses -- 3.4922 2.8655 1.9509 Frc consts -- 3.5405 2.9319 2.0457 IR Inten -- 15.8739 50.5402 9.8145 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.01 -0.00 5 7 0.00 -0.03 0.02 -0.04 0.16 -0.09 -0.03 -0.06 0.08 6 7 -0.12 -0.01 -0.06 -0.02 -0.00 -0.00 0.01 0.00 -0.00 7 7 0.01 -0.01 -0.00 -0.07 0.12 -0.02 -0.02 0.07 -0.05 8 7 -0.01 0.01 0.01 0.10 -0.03 -0.10 0.02 0.06 -0.09 9 7 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.01 -0.00 0.00 -0.03 -0.01 -0.02 -0.04 -0.02 0.04 11 6 0.04 0.01 0.01 -0.01 0.04 0.01 0.02 -0.11 -0.03 12 6 0.00 0.02 -0.00 0.03 -0.07 0.05 0.01 0.03 -0.03 13 6 -0.00 0.00 -0.00 0.01 0.00 0.00 -0.00 -0.02 0.08 14 6 -0.01 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.05 -0.03 15 6 -0.03 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 0.01 16 6 -0.00 0.00 -0.01 0.00 0.00 -0.01 0.04 0.02 -0.03 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.03 0.00 -0.04 18 6 0.22 0.00 0.17 0.02 0.00 0.02 -0.00 -0.00 -0.00 19 6 -0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.02 0.00 -0.03 20 6 0.00 0.00 0.00 -0.00 0.00 -0.00 0.03 0.01 -0.02 21 6 0.00 -0.00 -0.00 -0.02 0.01 0.01 0.02 -0.05 0.02 22 6 -0.01 0.03 -0.12 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.01 0.00 -0.00 0.01 0.00 -0.00 -0.01 -0.02 0.06 24 6 0.01 -0.07 0.25 0.01 -0.01 0.02 0.00 -0.00 0.00 25 6 0.00 0.02 -0.02 -0.03 -0.16 0.20 -0.02 -0.04 0.07 26 6 -0.09 -0.01 -0.04 -0.01 -0.00 -0.00 -0.00 -0.00 -0.00 27 6 -0.04 0.01 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.05 0.03 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.00 29 6 -0.06 0.01 -0.07 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 30 6 0.05 -0.00 0.05 0.01 -0.00 0.01 0.00 -0.00 0.01 31 6 -0.01 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 32 1 -0.00 0.01 -0.03 0.10 -0.21 -0.04 -0.23 0.75 0.26 33 1 0.02 -0.07 -0.01 -0.05 0.28 0.02 0.03 -0.14 0.06 34 1 -0.03 0.04 -0.01 0.13 -0.40 -0.04 -0.09 0.17 -0.01 35 1 0.03 0.01 0.04 -0.01 0.03 0.02 0.04 -0.11 -0.10 36 1 -0.00 -0.02 -0.02 0.01 0.01 -0.04 -0.03 -0.05 0.14 37 1 0.03 0.02 0.01 0.02 -0.02 -0.04 -0.08 0.05 0.12 38 1 0.00 0.00 0.00 -0.01 -0.00 0.03 0.10 0.01 -0.13 39 1 -0.01 -0.00 -0.01 -0.03 -0.00 -0.02 -0.03 0.00 -0.04 40 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 -0.03 41 1 -0.02 -0.01 0.01 -0.04 -0.01 0.01 -0.01 0.00 -0.01 42 1 0.01 -0.01 -0.00 0.03 -0.05 0.01 0.13 -0.19 0.02 43 1 0.05 0.05 -0.18 0.01 0.01 -0.02 0.00 -0.01 -0.00 44 1 -0.06 0.06 0.02 0.48 -0.51 -0.12 0.09 -0.12 -0.00 45 1 -0.49 -0.07 -0.08 -0.05 -0.01 -0.01 0.01 0.00 0.00 46 1 0.25 0.19 -0.48 0.02 0.02 -0.05 -0.00 -0.00 0.01 47 1 -0.01 -0.01 0.03 -0.01 -0.00 0.01 0.01 0.00 -0.01 48 1 0.35 0.08 -0.04 0.03 0.01 -0.00 -0.01 -0.00 -0.00 97 98 99 A A A Frequencies -- 1337.8618 1345.5835 1356.6618 Red. masses -- 2.1932 3.2046 2.7299 Frc consts -- 2.3128 3.4185 2.9603 IR Inten -- 5.6978 32.9646 15.7609 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 0.01 -0.00 0.01 -0.01 0.00 -0.01 3 9 -0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.02 0.01 -0.00 0.01 0.00 -0.01 5 7 0.00 0.00 -0.00 0.01 0.11 -0.08 -0.00 0.04 -0.01 6 7 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.02 7 7 0.00 -0.00 0.00 0.01 -0.08 0.06 -0.00 -0.01 0.01 8 7 -0.00 -0.00 0.00 -0.02 -0.10 0.12 -0.00 -0.04 0.04 9 7 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 -0.08 -0.02 -0.01 -0.06 -0.01 0.07 11 6 -0.00 0.00 0.00 -0.00 -0.04 -0.01 -0.02 -0.07 -0.05 12 6 -0.00 -0.00 0.00 0.01 -0.07 0.02 0.02 -0.05 -0.03 13 6 0.00 0.00 -0.00 -0.00 -0.05 0.17 0.05 0.04 -0.14 14 6 0.00 -0.00 0.00 0.01 0.02 -0.01 0.03 0.03 -0.02 15 6 -0.01 -0.00 -0.00 0.01 -0.00 0.01 0.01 -0.00 0.02 16 6 -0.00 -0.00 0.00 0.09 0.04 -0.09 -0.08 -0.03 0.06 17 6 0.00 -0.00 0.00 -0.07 0.00 -0.07 0.08 -0.00 0.08 18 6 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 -0.09 -0.00 -0.06 19 6 0.00 -0.00 0.00 -0.08 0.00 -0.07 0.07 -0.00 0.09 20 6 -0.00 -0.00 0.00 0.10 0.04 -0.06 -0.11 -0.03 0.04 21 6 -0.00 0.00 -0.00 -0.00 0.07 -0.06 0.01 0.03 -0.03 22 6 0.01 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 23 6 0.00 0.00 -0.00 -0.01 -0.03 0.12 0.01 0.03 -0.11 24 6 0.01 -0.01 0.05 0.01 -0.00 0.01 0.08 -0.00 0.07 25 6 0.00 0.00 -0.00 0.03 0.03 -0.08 0.02 -0.00 -0.02 26 6 -0.11 -0.01 -0.03 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 27 6 0.05 0.04 -0.11 0.00 0.00 -0.00 0.02 0.01 -0.03 28 6 0.01 0.02 -0.07 0.00 0.00 -0.01 0.02 0.02 -0.06 29 6 -0.06 -0.00 -0.04 -0.01 -0.00 0.00 -0.07 -0.01 0.00 30 6 0.11 -0.05 0.23 0.00 -0.00 0.00 0.01 -0.00 0.02 31 6 -0.01 0.01 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 0.02 -0.01 0.01 -0.03 0.30 0.16 0.04 0.53 0.35 33 1 -0.00 0.01 0.00 -0.14 0.61 0.11 -0.11 0.40 0.19 34 1 0.01 -0.01 0.00 0.12 -0.34 -0.04 0.07 -0.10 -0.02 35 1 -0.00 0.00 0.00 0.01 -0.06 -0.06 -0.01 -0.06 -0.10 36 1 0.00 0.00 -0.00 -0.00 -0.04 0.05 -0.01 -0.01 0.11 37 1 0.00 -0.00 -0.00 -0.05 0.01 0.03 -0.09 0.01 0.07 38 1 -0.00 -0.00 0.01 0.03 0.00 -0.05 0.00 0.00 0.00 39 1 0.00 -0.00 0.00 -0.07 -0.00 -0.08 -0.00 -0.01 -0.00 40 1 0.00 -0.00 0.00 0.01 0.00 0.00 -0.08 -0.01 -0.05 41 1 -0.00 -0.00 0.00 -0.12 -0.03 0.01 0.09 0.02 -0.02 42 1 -0.01 0.01 -0.00 -0.14 0.25 -0.07 -0.02 0.07 -0.04 43 1 -0.06 -0.03 0.06 -0.00 -0.00 0.00 -0.04 -0.03 0.07 44 1 -0.00 0.00 -0.00 -0.08 0.11 0.00 -0.02 0.03 0.01 45 1 0.44 0.08 0.01 -0.05 -0.01 -0.01 -0.21 -0.03 -0.02 46 1 -0.21 -0.12 0.28 0.02 0.01 -0.03 0.06 0.04 -0.10 47 1 0.24 0.17 -0.41 -0.03 -0.01 0.03 -0.14 -0.08 0.18 48 1 -0.53 -0.08 -0.09 0.03 0.01 0.00 0.16 0.02 0.02 100 101 102 A A A Frequencies -- 1360.9618 1373.2602 1397.4753 Red. masses -- 3.1586 1.5664 2.3079 Frc consts -- 3.4469 1.7405 2.6556 IR Inten -- 1.3635 10.6941 42.2358 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 -0.03 -0.02 -0.08 0.10 -0.00 8 7 -0.00 -0.03 0.03 -0.01 0.07 -0.06 0.01 -0.08 0.06 9 7 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 -0.06 -0.02 0.04 -0.02 0.01 -0.01 -0.00 -0.03 -0.01 11 6 0.02 -0.04 -0.02 -0.01 0.03 0.01 0.03 0.03 0.05 12 6 0.01 -0.03 -0.01 0.00 -0.10 -0.07 0.02 -0.06 -0.06 13 6 0.03 0.02 -0.07 0.01 -0.00 -0.00 0.00 0.00 -0.01 14 6 0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.02 -0.02 -0.01 15 6 0.01 -0.00 0.02 0.01 -0.00 0.00 -0.02 0.00 -0.03 16 6 -0.04 -0.02 0.03 0.01 0.01 -0.01 0.01 0.00 -0.00 17 6 0.04 0.00 0.04 -0.01 -0.00 0.01 -0.00 -0.00 0.00 18 6 0.20 0.01 0.13 0.01 0.00 0.01 -0.01 -0.00 -0.01 19 6 0.04 -0.00 0.05 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 20 6 -0.06 -0.02 0.02 0.01 0.00 -0.00 0.01 0.00 0.00 21 6 0.00 0.03 -0.03 0.00 -0.08 0.08 -0.02 0.13 -0.10 22 6 -0.05 0.00 -0.04 -0.00 0.00 -0.00 0.01 0.00 0.00 23 6 0.00 0.01 -0.06 0.01 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.15 0.01 -0.12 -0.00 -0.00 -0.00 0.00 0.00 0.00 25 6 0.02 -0.01 -0.02 -0.04 0.04 0.02 0.12 -0.12 -0.04 26 6 0.03 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.04 -0.03 0.07 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.04 -0.04 0.11 -0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 0.13 0.03 -0.01 0.00 0.00 -0.00 -0.01 -0.00 0.00 30 6 -0.02 0.01 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.11 0.35 0.09 0.08 -0.17 -0.03 -0.19 -0.17 -0.26 33 1 -0.06 0.26 0.11 -0.20 0.62 0.35 -0.06 0.11 0.30 34 1 0.04 -0.12 -0.04 0.03 0.49 0.20 0.05 0.44 0.17 35 1 0.03 -0.03 -0.02 -0.02 0.01 0.00 0.03 0.05 0.07 36 1 -0.01 -0.03 0.06 0.01 -0.00 -0.04 -0.02 0.02 -0.02 37 1 -0.03 0.02 0.04 0.00 -0.02 -0.03 0.06 0.02 0.02 38 1 0.01 0.00 -0.02 0.10 0.01 -0.17 0.20 0.02 -0.33 39 1 -0.01 -0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.00 0.01 40 1 -0.05 -0.00 -0.03 0.00 -0.00 0.02 0.00 -0.00 0.01 41 1 0.04 0.01 -0.02 -0.05 -0.02 0.02 -0.02 -0.01 0.01 42 1 -0.00 0.04 -0.03 -0.13 0.07 0.10 0.30 -0.26 -0.13 43 1 0.11 0.07 -0.18 0.00 0.00 -0.01 -0.01 -0.00 0.01 44 1 -0.02 0.02 0.01 0.06 -0.02 -0.06 -0.20 0.08 0.19 45 1 0.36 0.06 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.00 46 1 -0.10 -0.07 0.15 -0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.28 0.16 -0.36 0.01 0.00 -0.01 -0.01 -0.01 0.02 48 1 -0.30 -0.04 -0.05 -0.01 -0.00 -0.00 0.01 0.00 0.00 103 104 105 A A A Frequencies -- 1405.8743 1410.9973 1439.9840 Red. masses -- 1.4938 1.2504 1.3967 Frc consts -- 1.7396 1.4667 1.7063 IR Inten -- 22.1531 2.1816 194.6900 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 3 9 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.01 0.00 -0.01 0.00 0.01 0.03 -0.05 -0.03 5 7 -0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.03 0.02 0.02 6 7 -0.04 -0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 -0.00 7 7 -0.02 0.03 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 8 7 0.00 -0.02 0.01 0.00 -0.00 0.00 0.00 -0.02 0.01 9 7 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.05 0.03 -0.02 0.02 0.00 -0.01 -0.02 0.11 -0.00 11 6 -0.10 -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 0.04 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 0.02 0.00 0.00 0.04 0.01 0.01 21 6 -0.01 0.03 -0.02 -0.00 0.01 -0.00 0.01 0.01 -0.03 22 6 -0.01 -0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 23 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.02 24 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 25 6 0.03 -0.03 -0.01 0.01 -0.01 -0.00 -0.00 -0.01 0.01 26 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 0.61 -0.09 0.48 0.32 -0.06 0.25 -0.11 0.08 -0.06 33 1 0.00 -0.07 0.02 0.00 -0.02 -0.01 -0.02 -0.03 0.13 34 1 0.00 0.17 0.07 -0.00 0.03 0.01 0.04 0.27 0.13 35 1 -0.15 -0.22 -0.24 0.05 0.46 0.22 0.08 0.02 0.08 36 1 0.14 -0.12 -0.16 -0.22 0.30 0.35 -0.05 0.05 0.08 37 1 -0.12 -0.12 -0.25 -0.04 0.12 0.51 0.07 0.04 0.03 38 1 -0.05 -0.01 0.07 0.04 0.01 -0.07 -0.47 -0.06 0.74 39 1 0.01 -0.00 0.02 0.01 -0.00 0.02 0.03 -0.01 0.05 40 1 0.03 -0.00 0.04 0.02 -0.00 0.02 0.03 -0.01 0.06 41 1 -0.04 -0.01 0.02 -0.03 -0.01 0.01 -0.08 -0.03 0.04 42 1 0.08 -0.07 -0.03 0.01 -0.01 -0.00 0.02 0.01 -0.03 43 1 0.02 0.01 -0.02 0.01 0.01 -0.01 0.00 -0.00 -0.00 44 1 -0.04 0.01 0.04 -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 -- 1450.5747 1459.8989 1488.5577 Red. masses -- 3.1070 3.7758 1.3756 Frc consts -- 3.8518 4.7414 1.7958 IR Inten -- 16.8998 30.4736 29.3024 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 0.07 -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 -0.17 -0.05 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 28 6 -0.18 -0.05 0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 29 6 0.15 0.05 -0.08 0.00 0.00 -0.00 -0.00 -0.00 0.00 30 6 0.04 -0.02 0.11 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.01 0.00 -0.02 -0.00 0.00 -0.00 0.00 -0.00 0.00 32 1 -0.04 -0.00 -0.03 -0.13 0.11 -0.05 0.01 0.01 0.01 33 1 -0.00 -0.01 0.01 -0.01 -0.08 0.10 -0.09 -0.23 0.55 34 1 0.01 0.00 0.00 0.18 -0.29 -0.05 0.70 -0.24 0.20 35 1 0.00 -0.00 0.00 -0.00 -0.04 -0.03 0.03 0.00 0.02 36 1 -0.00 0.00 -0.00 0.03 -0.06 -0.03 -0.01 -0.02 0.03 37 1 0.01 0.00 0.00 -0.02 -0.02 -0.05 -0.01 -0.00 -0.01 38 1 -0.01 -0.00 0.01 0.19 0.02 -0.31 -0.06 -0.01 0.08 39 1 -0.00 0.00 -0.00 0.08 -0.03 0.24 -0.01 0.00 -0.03 40 1 -0.00 0.00 -0.00 0.12 -0.05 0.31 -0.01 0.00 -0.02 41 1 0.00 0.00 -0.00 -0.42 -0.16 0.26 0.03 0.01 -0.02 42 1 0.00 -0.00 -0.00 -0.02 -0.00 0.02 0.03 -0.08 0.04 43 1 -0.11 -0.04 0.08 -0.00 -0.00 0.00 0.00 0.00 -0.00 44 1 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.04 0.02 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 -- 1495.9771 1498.4817 1505.1295 Red. masses -- 2.2528 1.0573 1.1075 Frc consts -- 2.9705 1.3988 1.4782 IR Inten -- 25.0138 7.2702 14.0837 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 8 0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.01 0.00 5 7 0.16 -0.13 -0.06 -0.01 0.01 0.00 -0.02 0.02 0.01 6 7 0.01 0.00 -0.00 0.01 0.00 -0.00 0.01 0.00 -0.01 7 7 -0.08 0.08 0.02 0.01 -0.01 -0.00 0.01 -0.01 -0.00 8 7 -0.01 0.04 -0.03 0.00 -0.00 0.00 0.00 -0.01 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 -0.01 0.03 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 11 6 -0.00 -0.01 -0.00 -0.02 -0.01 0.00 -0.03 0.02 -0.02 12 6 -0.02 0.01 0.06 0.00 0.00 -0.01 0.00 -0.00 -0.01 13 6 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 14 6 -0.02 0.00 -0.01 -0.03 -0.03 0.02 -0.04 0.03 -0.02 15 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.01 -0.01 0.01 16 6 0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 18 6 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 -0.02 19 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 20 6 0.01 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 21 6 -0.09 0.04 0.08 0.01 -0.00 -0.01 0.01 -0.01 -0.01 22 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.01 0.02 23 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 25 6 0.09 -0.08 -0.04 -0.01 0.01 0.00 -0.01 0.01 0.00 26 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.01 28 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 31 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 32 1 0.00 0.03 0.03 0.03 0.04 0.08 0.10 -0.04 0.06 33 1 -0.06 0.50 -0.41 0.00 -0.05 0.05 0.01 -0.06 0.04 34 1 -0.33 -0.15 -0.16 0.05 -0.01 0.01 0.02 0.02 0.01 35 1 0.17 -0.15 0.07 -0.05 -0.33 -0.18 0.55 -0.28 0.31 36 1 -0.08 0.09 0.11 -0.03 0.60 -0.21 -0.20 -0.12 0.46 37 1 0.19 0.06 -0.09 0.60 0.26 0.07 0.22 -0.02 -0.40 38 1 -0.13 -0.02 0.22 0.03 0.00 -0.06 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 -0.17 0.09 -0.01 0.01 -0.01 -0.01 0.02 -0.01 43 1 0.01 0.00 -0.00 0.02 0.01 -0.01 0.03 0.01 -0.01 44 1 -0.21 0.11 0.17 0.02 -0.01 -0.01 0.03 -0.01 -0.02 45 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.02 0.00 -0.00 46 1 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 -0.03 47 1 0.00 0.00 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.02 48 1 0.00 0.00 -0.00 0.01 0.00 -0.00 0.03 0.01 -0.00 112 113 114 A A A Frequencies -- 1510.8472 1531.0141 1555.8909 Red. masses -- 3.4400 3.2968 3.7519 Frc consts -- 4.6265 4.5531 5.3513 IR Inten -- 0.5715 154.6088 96.7505 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 0.01 0.01 -0.02 -0.00 0.00 -0.00 3 9 0.00 0.00 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.07 -0.12 0.03 6 7 -0.04 -0.01 0.00 0.00 0.00 -0.00 0.02 0.01 -0.01 7 7 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.08 -0.05 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.10 -0.14 0.01 9 7 0.02 0.01 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 10 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.00 0.00 0.00 11 6 -0.03 -0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 13 6 -0.00 -0.00 0.00 0.19 0.04 0.01 -0.00 -0.00 0.00 14 6 -0.02 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 0.00 15 6 0.11 0.03 -0.01 -0.00 -0.00 0.00 -0.02 -0.01 0.01 16 6 0.00 0.00 -0.00 -0.11 -0.06 0.13 0.00 -0.00 0.00 17 6 0.00 0.00 0.00 -0.13 0.01 -0.15 -0.00 0.00 -0.00 18 6 -0.13 -0.09 0.25 -0.00 -0.00 0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 -0.09 0.02 -0.14 -0.00 -0.00 0.00 20 6 0.00 0.00 -0.00 -0.09 -0.04 0.10 -0.00 -0.00 0.00 21 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.16 0.25 -0.03 22 6 0.08 0.07 -0.21 0.00 0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 0.21 0.03 0.06 -0.00 0.00 -0.00 24 6 -0.02 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.20 0.17 0.09 26 6 0.06 0.00 0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 27 6 0.08 0.05 -0.13 0.00 0.00 -0.00 0.00 0.00 -0.00 28 6 0.03 0.03 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 29 6 0.07 -0.01 0.08 0.00 -0.00 0.00 0.01 0.00 0.00 30 6 -0.12 -0.02 -0.01 -0.00 -0.00 -0.00 -0.01 -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 0.36 -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 -- 1559.6700 1562.6732 1604.7011 Red. masses -- 7.8525 3.3750 6.8701 Frc consts -- 11.2545 4.8557 10.4232 IR Inten -- 40.1811 43.1548 0.1107 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 -0.04 16 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.02 0.04 -0.12 -0.15 -0.08 0.17 -0.00 0.04 -0.14 19 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 -0.04 -0.04 0.11 0.05 0.04 -0.12 -0.01 -0.02 0.07 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 24 6 -0.03 0.01 -0.06 0.18 0.06 -0.09 0.16 -0.07 0.34 25 6 -0.02 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 26 6 0.07 0.01 0.03 -0.12 -0.01 -0.05 -0.16 0.02 -0.16 27 6 0.00 -0.02 0.08 -0.01 -0.03 0.09 -0.01 0.07 -0.23 28 6 -0.03 0.01 -0.06 -0.04 -0.05 0.13 -0.02 -0.08 0.24 29 6 -0.09 -0.00 -0.06 -0.13 -0.02 -0.02 0.17 -0.01 0.14 30 6 0.08 -0.02 0.11 0.12 0.05 -0.08 -0.13 0.06 -0.29 31 6 -0.01 0.00 -0.01 -0.00 -0.00 0.00 0.01 -0.00 0.02 32 1 -0.42 0.01 -0.27 -0.02 -0.00 -0.01 -0.10 -0.00 -0.06 33 1 0.01 -0.00 -0.03 0.00 0.00 -0.01 0.00 -0.01 -0.01 34 1 -0.03 0.02 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.00 35 1 0.09 -0.03 0.06 0.01 -0.00 0.01 0.01 -0.00 0.01 36 1 -0.08 0.12 0.12 -0.01 0.01 0.01 -0.01 0.01 0.02 37 1 0.11 0.03 -0.01 0.01 0.00 0.00 0.01 0.00 -0.00 38 1 -0.02 -0.00 0.05 -0.00 -0.00 0.01 -0.00 -0.00 0.01 39 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 40 1 0.01 -0.00 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 41 1 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.03 -0.04 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 43 1 0.06 0.00 0.04 -0.22 -0.06 0.06 0.04 -0.01 0.06 44 1 0.04 -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 -- 1640.1784 1657.7617 1666.2447 Red. masses -- 8.4032 5.6995 7.3952 Frc consts -- 13.3191 9.2285 12.0970 IR Inten -- 80.8493 182.6813 156.6311 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 -- 2334.1061 3066.4083 3100.6907 Red. masses -- 12.6838 1.0357 1.0838 Frc consts -- 40.7137 5.7375 6.1395 IR Inten -- 253.9593 30.7094 5.4464 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 0.00 -0.58 -0.40 0.68 33 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.12 -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 -0.28 -0.18 0.33 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 -- 3104.5258 3137.2993 3163.3211 Red. masses -- 1.0630 1.1029 1.1024 Frc consts -- 6.0363 6.3958 6.4996 IR Inten -- 26.4084 36.6437 19.1716 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 2 9 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 3 9 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 7 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 7 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 9 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 11 6 0.01 0.00 -0.01 0.00 0.00 -0.00 0.01 0.00 -0.01 12 6 -0.06 -0.00 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 13 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 6 -0.00 -0.00 0.00 -0.07 0.04 -0.05 0.06 0.05 -0.04 15 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 20 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 22 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 23 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 28 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 30 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 31 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 32 1 -0.08 -0.06 0.10 -0.02 -0.01 0.02 -0.07 -0.04 0.08 33 1 0.85 0.17 0.12 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.19 -0.17 0.38 -0.00 -0.00 0.00 0.01 0.01 -0.01 35 1 0.01 0.01 -0.01 -0.08 -0.03 0.07 -0.52 -0.33 0.62 36 1 -0.00 -0.00 0.00 0.64 0.11 0.26 -0.36 -0.05 -0.16 37 1 -0.00 0.01 -0.00 0.25 -0.62 0.21 0.10 -0.21 0.07 38 1 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 39 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 45 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 127 128 129 A A A Frequencies -- 3179.1374 3208.6656 3213.7336 Red. masses -- 1.1040 1.0883 1.0904 Frc consts -- 6.5743 6.6016 6.6354 IR Inten -- 1.5039 8.8698 5.3843 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 2 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 9 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 6 7 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 6 0.07 0.03 -0.06 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 15 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 18 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 22 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 24 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 25 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 0.00 -0.00 0.02 -0.07 0.00 -0.00 0.01 27 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.02 -0.00 0.02 28 6 0.00 -0.00 0.00 0.04 -0.00 0.03 -0.01 -0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.01 0.00 0.02 -0.08 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 -0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 -0.44 -0.09 -0.07 0.00 0.00 -0.00 0.00 0.00 0.00 34 1 -0.35 -0.32 0.75 -0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 0.00 -0.00 0.00 -0.03 0.00 -0.03 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 0.00 -0.33 0.07 -0.00 0.05 48 1 -0.00 -0.00 0.00 -0.00 -0.03 0.09 -0.03 -0.28 0.90 130 131 132 A A A Frequencies -- 3223.2799 3223.6903 3234.4322 Red. masses -- 1.0956 1.0895 1.0937 Frc consts -- 6.7067 6.6710 6.7411 IR Inten -- 10.0639 1.6208 1.6713 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 9 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 4 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 6 7 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 7 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 7 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 14 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 6 -0.00 -0.00 0.00 -0.02 -0.01 0.03 -0.00 -0.00 0.00 18 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 -0.00 0.00 -0.00 -0.02 0.01 -0.07 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 22 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 24 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 25 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 -0.05 28 6 -0.06 -0.00 -0.04 0.00 0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.03 30 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 31 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 33 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 34 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 35 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 38 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 39 1 0.00 0.00 -0.00 0.31 0.15 -0.35 0.00 0.00 -0.00 40 1 0.00 0.00 -0.00 0.02 0.01 -0.03 -0.00 -0.00 0.00 41 1 0.00 -0.00 0.00 0.29 -0.13 0.81 -0.00 0.00 -0.00 42 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 43 1 -0.02 0.00 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 45 1 -0.02 -0.17 0.56 0.00 0.00 -0.00 0.00 0.01 -0.03 46 1 0.06 -0.00 0.04 -0.00 0.00 -0.00 0.78 -0.00 0.52 47 1 0.67 -0.01 0.45 -0.00 0.00 -0.00 -0.05 0.00 -0.03 48 1 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.09 0.30 133 134 135 A A A Frequencies -- 3236.4313 3240.5256 3271.2016 Red. masses -- 1.0936 1.0937 1.0967 Frc consts -- 6.7493 6.7670 6.9143 IR Inten -- 4.4209 0.6105 4.5807 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 -0.08 0.46 -0.01 0.00 -0.02 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.08 0.07 -0.18 43 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.69 -0.68 45 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 47 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 136 137 138 A A A Frequencies -- 3280.3271 3280.6047 3574.6518 Red. masses -- 1.1005 1.0948 1.0675 Frc consts -- 6.9770 6.9420 8.0365 IR Inten -- 1.4422 4.5429 514.1492 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 9 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 9 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 8 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.06 0.01 5 7 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 12 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 15 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 16 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 19 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 21 6 0.04 0.03 -0.08 -0.00 -0.00 0.00 -0.00 0.00 0.00 22 6 -0.00 0.00 -0.00 -0.05 0.01 -0.07 -0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 25 6 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 26 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 28 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 32 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 33 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 -0.00 -0.00 0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 35 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 38 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.18 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 -- 6708.50800******************** X 0.99972 0.01852 -0.01467 Y -0.01222 0.93665 0.35005 Z 0.02023 -0.34978 0.93661 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): 0.26902 0.06206 0.05893 Zero-point vibrational energy 939703.9 (Joules/Mol) 224.59463 (Kcal/Mol) Warning -- explicit consideration of 43 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.64 20.57 32.67 53.05 58.79 (Kelvin) 70.94 81.25 95.18 103.58 137.46 177.94 198.90 208.19 233.60 266.36 286.76 306.20 323.63 341.89 344.30 397.39 406.98 410.43 430.84 458.87 487.10 509.88 553.57 571.73 586.66 588.73 639.11 674.31 691.99 743.49 757.78 772.95 818.58 819.48 838.72 841.29 879.43 883.59 897.22 917.73 948.35 951.58 986.02 994.23 1015.20 1033.55 1057.95 1078.32 1096.87 1112.18 1117.63 1119.39 1198.80 1209.90 1220.01 1237.16 1251.39 1253.31 1298.61 1312.16 1322.44 1388.34 1402.42 1403.96 1409.71 1415.62 1434.01 1455.79 1479.62 1484.17 1490.39 1528.44 1543.29 1592.17 1608.45 1626.66 1645.65 1671.14 1682.56 1687.14 1720.65 1733.39 1766.57 1777.25 1787.84 1799.08 1818.61 1877.02 1887.35 1896.04 1919.43 1924.88 1935.99 1951.93 1958.12 1975.82 2010.66 2022.74 2030.11 2071.82 2087.05 2100.47 2141.70 2152.38 2155.98 2165.55 2173.77 2202.79 2238.58 2244.02 2248.34 2308.81 2359.85 2385.15 2397.35 3358.26 4411.88 4461.20 4466.72 4513.87 4551.31 4574.07 4616.55 4623.85 4637.58 4638.17 4653.63 4656.50 4662.39 4706.53 4719.66 4720.06 5143.13 Zero-point correction= 0.357914 (Hartree/Particle) Thermal correction to Energy= 0.384455 Thermal correction to Enthalpy= 0.385399 Thermal correction to Gibbs Free Energy= 0.297013 Sum of electronic and zero-point Energies= -1795.086095 Sum of electronic and thermal Energies= -1795.059554 Sum of electronic and thermal Enthalpies= -1795.058610 Sum of electronic and thermal Free Energies= -1795.146996 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.249 101.845 186.024 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 37.033 Vibrational 239.472 95.883 104.877 Vibration 1 0.593 1.987 7.977 Vibration 2 0.593 1.986 7.301 Vibration 3 0.593 1.985 6.382 Vibration 4 0.594 1.982 5.420 Vibration 5 0.594 1.981 5.217 Vibration 6 0.595 1.978 4.845 Vibration 7 0.596 1.975 4.577 Vibration 8 0.598 1.970 4.265 Vibration 9 0.598 1.967 4.098 Vibration 10 0.603 1.952 3.543 Vibration 11 0.610 1.929 3.042 Vibration 12 0.614 1.915 2.828 Vibration 13 0.616 1.908 2.741 Vibration 14 0.622 1.889 2.522 Vibration 15 0.631 1.860 2.276 Vibration 16 0.637 1.841 2.139 Vibration 17 0.644 1.821 2.019 Vibration 18 0.650 1.803 1.919 Vibration 19 0.656 1.783 1.821 Vibration 20 0.657 1.780 1.808 Vibration 21 0.678 1.717 1.557 Vibration 22 0.682 1.705 1.516 Vibration 23 0.683 1.701 1.502 Vibration 24 0.692 1.675 1.420 Vibration 25 0.705 1.637 1.316 Vibration 26 0.719 1.598 1.219 Vibration 27 0.730 1.566 1.147 Vibration 28 0.754 1.503 1.020 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 0.813 Vibration 33 0.826 1.320 0.741 Vibration 34 0.837 1.292 0.707 Vibration 35 0.872 1.213 0.618 Vibration 36 0.882 1.191 0.595 Vibration 37 0.892 1.168 0.571 Vibration 38 0.925 1.098 0.506 Vibration 39 0.926 1.097 0.505 Vibration 40 0.940 1.068 0.480 Vibration 41 0.942 1.064 0.477 Vibration 42 0.970 1.008 0.431 Vibration 43 0.974 1.002 0.426 Q Log10(Q) Ln(Q) Total Bot 0.241964-136 -136.616249 -314.570538 Total V=0 0.102984D+29 28.012770 64.501786 Vib (Bot) 0.243450-152 -152.613589 -351.405776 Vib (Bot) 1 0.203684D+02 1.308956 3.013983 Vib (Bot) 2 0.144924D+02 1.161140 2.673623 Vib (Bot) 3 0.912093D+01 0.960039 2.210571 Vib (Bot) 4 0.561260D+01 0.749164 1.725014 Vib (Bot) 5 0.506334D+01 0.704437 1.622026 Vib (Bot) 6 0.419319D+01 0.622545 1.433462 Vib (Bot) 7 0.365829D+01 0.563278 1.296995 Vib (Bot) 8 0.311937D+01 0.494067 1.137631 Vib (Bot) 9 0.286389D+01 0.456957 1.052181 Vib (Bot) 10 0.214990D+01 0.332418 0.765422 Vib (Bot) 11 0.165092D+01 0.217726 0.501333 Vib (Bot) 12 0.147158D+01 0.167784 0.386336 Vib (Bot) 13 0.140340D+01 0.147181 0.338897 Vib (Bot) 14 0.124424D+01 0.094905 0.218526 Vib (Bot) 15 0.108297D+01 0.034616 0.079707 Vib (Bot) 16 0.100071D+01 0.000307 0.000707 Vib (Bot) 17 0.932199D+00 -0.030491 -0.070209 Vib (Bot) 18 0.877545D+00 -0.056731 -0.130627 Vib (Bot) 19 0.826043D+00 -0.082997 -0.191108 Vib (Bot) 20 0.819650D+00 -0.086372 -0.198878 Vib (Bot) 21 0.697484D+00 -0.156466 -0.360276 Vib (Bot) 22 0.678660D+00 -0.168348 -0.387635 Vib (Bot) 23 0.672100D+00 -0.172566 -0.397348 Vib (Bot) 24 0.635293D+00 -0.197026 -0.453670 Vib (Bot) 25 0.589797D+00 -0.229298 -0.527977 Vib (Bot) 26 0.548968D+00 -0.260453 -0.599715 Vib (Bot) 27 0.519128D+00 -0.284726 -0.655606 Vib (Bot) 28 0.468359D+00 -0.329421 -0.758520 Vib (Bot) 29 0.449394D+00 -0.347373 -0.799856 Vib (Bot) 30 0.434628D+00 -0.361882 -0.833264 Vib (Bot) 31 0.432637D+00 -0.363876 -0.837855 Vib (Bot) 32 0.387861D+00 -0.411324 -0.947108 Vib (Bot) 33 0.360306D+00 -0.443329 -1.020802 Vib (Bot) 34 0.347454D+00 -0.459103 -1.057123 Vib (Bot) 35 0.313291D+00 -0.504052 -1.160622 Vib (Bot) 36 0.304591D+00 -0.516283 -1.188786 Vib (Bot) 37 0.295686D+00 -0.529170 -1.218458 Vib (Bot) 38 0.270793D+00 -0.567363 -1.306401 Vib (Bot) 39 0.270327D+00 -0.568110 -1.308122 Vib (Bot) 40 0.260633D+00 -0.583971 -1.344643 Vib (Bot) 41 0.259368D+00 -0.586084 -1.349509 Vib (Bot) 42 0.241467D+00 -0.617143 -1.421024 Vib (Bot) 43 0.239601D+00 -0.620512 -1.428781 Vib (V=0) 0.103617D+13 12.015429 27.666548 Vib (V=0) 1 0.208745D+02 1.319616 3.038528 Vib (V=0) 2 0.150010D+02 1.176120 2.708117 Vib (V=0) 3 0.963462D+01 0.983835 2.265363 Vib (V=0) 4 0.613483D+01 0.787802 1.813982 Vib (V=0) 5 0.558797D+01 0.747254 1.720616 Vib (V=0) 6 0.472290D+01 0.674208 1.552422 Vib (V=0) 7 0.419230D+01 0.622452 1.433249 Vib (V=0) 8 0.365919D+01 0.563385 1.297241 Vib (V=0) 9 0.340721D+01 0.532399 1.225894 Vib (V=0) 10 0.270728D+01 0.432533 0.995943 Vib (V=0) 11 0.222497D+01 0.347325 0.799745 Vib (V=0) 12 0.205420D+01 0.312643 0.719888 Vib (V=0) 13 0.198981D+01 0.298811 0.688038 Vib (V=0) 14 0.184095D+01 0.265041 0.610280 Vib (V=0) 15 0.169282D+01 0.228611 0.526397 Vib (V=0) 16 0.161867D+01 0.209157 0.481603 Vib (V=0) 17 0.155783D+01 0.192519 0.443291 Vib (V=0) 18 0.150999D+01 0.178975 0.412105 Vib (V=0) 19 0.146558D+01 0.166010 0.382252 Vib (V=0) 20 0.146012D+01 0.164388 0.378517 Vib (V=0) 21 0.135819D+01 0.132959 0.306150 Vib (V=0) 22 0.134296D+01 0.128063 0.294875 Vib (V=0) 23 0.133769D+01 0.126354 0.290941 Vib (V=0) 24 0.130845D+01 0.116758 0.268846 Vib (V=0) 25 0.127321D+01 0.104901 0.241545 Vib (V=0) 26 0.124254D+01 0.094310 0.217158 Vib (V=0) 27 0.122076D+01 0.086630 0.199473 Vib (V=0) 28 0.118510D+01 0.073755 0.169826 Vib (V=0) 29 0.117228D+01 0.069030 0.158947 Vib (V=0) 30 0.116250D+01 0.065392 0.150570 Vib (V=0) 31 0.116119D+01 0.064904 0.149447 Vib (V=0) 32 0.113280D+01 0.054153 0.124693 Vib (V=0) 33 0.111630D+01 0.047779 0.110016 Vib (V=0) 34 0.110887D+01 0.044881 0.103343 Vib (V=0) 35 0.109004D+01 0.037444 0.086218 Vib (V=0) 36 0.108547D+01 0.035618 0.082013 Vib (V=0) 37 0.108089D+01 0.033780 0.077782 Vib (V=0) 38 0.106862D+01 0.028823 0.066368 Vib (V=0) 39 0.106840D+01 0.028733 0.066161 Vib (V=0) 40 0.106385D+01 0.026881 0.061897 Vib (V=0) 41 0.106327D+01 0.026643 0.061348 Vib (V=0) 42 0.105525D+01 0.023357 0.053781 Vib (V=0) 43 0.105444D+01 0.023024 0.053014 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.276693D+08 7.441997 17.135832 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000737 -0.000003399 -0.000002365 2 9 0.000000437 -0.000002917 -0.000000839 3 9 -0.000000168 0.000000842 -0.000000247 4 8 -0.000000279 0.000001633 0.000000670 5 7 -0.000000363 -0.000001034 0.000003242 6 7 0.000000313 -0.000000073 -0.000001569 7 7 -0.000000611 0.000000209 0.000004378 8 7 -0.000000706 -0.000001425 0.000006109 9 7 -0.000000378 0.000003550 -0.000000003 10 6 -0.000000127 -0.000000045 0.000000093 11 6 0.000000180 -0.000000497 -0.000001927 12 6 -0.000000009 -0.000001545 0.000001485 13 6 -0.000000123 0.000000134 -0.000000014 14 6 0.000000201 0.000001122 -0.000003199 15 6 0.000000316 -0.000001150 -0.000001811 16 6 0.000000315 -0.000001190 -0.000000598 17 6 -0.000000142 0.000001847 0.000000561 18 6 0.000000293 -0.000001084 -0.000001594 19 6 0.000000242 -0.000001075 -0.000000452 20 6 -0.000000253 0.000002140 0.000000238 21 6 0.000000063 -0.000002765 0.000004400 22 6 0.000000586 -0.000002849 -0.000002196 23 6 -0.000000056 0.000000630 -0.000000099 24 6 0.000000179 -0.000000100 -0.000001305 25 6 -0.000000291 -0.000000044 0.000005374 26 6 0.000000238 -0.000000977 -0.000001525 27 6 -0.000000131 0.000001729 -0.000000730 28 6 0.000000124 -0.000000050 -0.000001165 29 6 -0.000000283 0.000002676 -0.000000416 30 6 -0.000000080 0.000001819 -0.000000668 31 6 -0.000000445 0.000002705 -0.000000200 32 1 0.000000480 -0.000001649 -0.000002347 33 1 0.000000028 -0.000001685 0.000001585 34 1 0.000000278 -0.000002925 0.000000991 35 1 0.000000026 0.000002283 -0.000002756 36 1 0.000000184 0.000001555 -0.000003250 37 1 0.000000419 0.000000730 -0.000004562 38 1 -0.000000399 0.000001613 0.000001966 39 1 -0.000000476 0.000002991 0.000000706 40 1 0.000000357 -0.000002215 -0.000000884 41 1 -0.000000507 0.000003430 0.000000566 42 1 0.000000026 -0.000003607 0.000003829 43 1 0.000000707 -0.000003881 -0.000002377 44 1 -0.000000921 0.000001146 0.000006777 45 1 0.000000514 -0.000002372 -0.000001960 46 1 -0.000000226 0.000002410 -0.000000603 47 1 0.000000241 -0.000000729 -0.000001329 48 1 -0.000000509 0.000004085 0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006777 RMS 0.000001852 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000332 RMS 0.000000043 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 --- 0.00049 0.00230 0.00283 0.00337 0.00457 Eigenvalues --- 0.00595 0.00905 0.01088 0.01456 0.01508 Eigenvalues --- 0.01562 0.01646 0.01709 0.01745 0.01752 Eigenvalues --- 0.01858 0.01943 0.02204 0.02236 0.02312 Eigenvalues --- 0.02347 0.02401 0.02408 0.02484 0.02494 Eigenvalues --- 0.02684 0.02721 0.02848 0.02861 0.03352 Eigenvalues --- 0.03702 0.03724 0.03803 0.04234 0.04406 Eigenvalues --- 0.04561 0.04646 0.04775 0.04917 0.05224 Eigenvalues --- 0.05393 0.05787 0.06133 0.06579 0.07262 Eigenvalues --- 0.07626 0.08025 0.08238 0.08259 0.09656 Eigenvalues --- 0.10036 0.10710 0.11154 0.11262 0.11714 Eigenvalues --- 0.11848 0.11987 0.12029 0.12232 0.12406 Eigenvalues --- 0.12834 0.13586 0.14266 0.14807 0.15618 Eigenvalues --- 0.16287 0.17379 0.17539 0.17710 0.17909 Eigenvalues --- 0.18283 0.18561 0.18947 0.19148 0.19411 Eigenvalues --- 0.19630 0.20164 0.20502 0.20690 0.20887 Eigenvalues --- 0.21832 0.22720 0.23020 0.23243 0.24382 Eigenvalues --- 0.25782 0.26261 0.26509 0.27005 0.28411 Eigenvalues --- 0.28543 0.29349 0.29810 0.30891 0.31438 Eigenvalues --- 0.33698 0.34061 0.34197 0.34523 0.34631 Eigenvalues --- 0.34754 0.35272 0.35511 0.35895 0.36037 Eigenvalues --- 0.36387 0.36682 0.36747 0.36797 0.36878 Eigenvalues --- 0.37347 0.37430 0.37479 0.37721 0.38110 Eigenvalues --- 0.38124 0.38985 0.40045 0.41471 0.42297 Eigenvalues --- 0.42410 0.42864 0.43815 0.44445 0.45763 Eigenvalues --- 0.46199 0.46564 0.46983 0.47048 0.48222 Eigenvalues --- 0.49021 0.49801 0.51420 0.52587 0.53008 Eigenvalues --- 0.56643 0.60206 1.23327 Angle between quadratic step and forces= 85.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33794 0.00000 0.00000 0.00000 0.00000 3.33794 R2 3.25755 -0.00000 0.00000 -0.00000 -0.00000 3.25755 R3 2.57280 -0.00000 0.00000 0.00000 0.00000 2.57280 R4 2.54986 0.00000 0.00000 0.00000 0.00000 2.54986 R5 2.67590 0.00000 0.00000 0.00000 0.00000 2.67590 R6 1.84893 -0.00000 0.00000 -0.00000 -0.00000 1.84893 R7 2.57542 -0.00000 0.00000 -0.00000 -0.00000 2.57542 R8 2.75634 -0.00000 0.00000 -0.00000 -0.00000 2.75634 R9 2.54541 -0.00000 0.00000 -0.00000 -0.00000 2.54541 R10 2.45681 0.00000 0.00000 0.00000 0.00000 2.45681 R11 2.61756 -0.00000 0.00000 -0.00000 -0.00000 2.61756 R12 2.50761 -0.00000 0.00000 -0.00000 -0.00000 2.50761 R13 2.50984 0.00000 0.00000 0.00000 0.00000 2.50984 R14 2.56830 0.00000 0.00000 0.00000 0.00000 2.56830 R15 2.20062 0.00000 0.00000 0.00000 0.00000 2.20062 R16 2.97106 0.00000 0.00000 -0.00000 -0.00000 2.97106 R17 2.93941 -0.00000 0.00000 -0.00000 -0.00000 2.93941 R18 2.91495 -0.00000 0.00000 -0.00000 -0.00000 2.91495 R19 2.90999 0.00000 0.00000 0.00000 0.00000 2.90999 R20 2.85860 0.00000 0.00000 0.00000 0.00000 2.85860 R21 2.06548 -0.00000 0.00000 -0.00000 -0.00000 2.06548 R22 2.06318 -0.00000 0.00000 -0.00000 -0.00000 2.06318 R23 2.05797 -0.00000 0.00000 -0.00000 -0.00000 2.05797 R24 2.64293 -0.00000 0.00000 -0.00000 -0.00000 2.64293 R25 2.64669 -0.00000 0.00000 -0.00000 -0.00000 2.64669 R26 2.06115 0.00000 0.00000 0.00000 0.00000 2.06115 R27 2.06475 -0.00000 0.00000 -0.00000 -0.00000 2.06475 R28 2.06592 0.00000 0.00000 0.00000 0.00000 2.06592 R29 2.62247 -0.00000 0.00000 -0.00000 -0.00000 2.62247 R30 2.63611 0.00000 0.00000 0.00000 0.00000 2.63611 R31 2.04669 -0.00000 0.00000 -0.00000 -0.00000 2.04669 R32 2.59824 -0.00000 0.00000 -0.00000 -0.00000 2.59824 R33 2.78598 -0.00000 0.00000 -0.00000 -0.00000 2.78598 R34 2.62589 0.00000 0.00000 0.00000 0.00000 2.62589 R35 2.04657 0.00000 0.00000 0.00000 0.00000 2.04657 R36 2.62413 0.00000 0.00000 0.00000 0.00000 2.62413 R37 2.04812 0.00000 0.00000 0.00000 0.00000 2.04812 R38 2.04224 -0.00000 0.00000 -0.00000 -0.00000 2.04224 R39 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 R40 2.65952 -0.00000 0.00000 -0.00000 -0.00000 2.65952 R41 2.65836 -0.00000 0.00000 -0.00000 -0.00000 2.65836 R42 2.04317 0.00000 0.00000 0.00000 0.00000 2.04317 R43 2.62209 -0.00000 0.00000 0.00000 0.00000 2.62209 R44 2.04910 -0.00000 0.00000 -0.00000 -0.00000 2.04910 R45 2.62402 -0.00000 0.00000 -0.00000 -0.00000 2.62402 R46 2.04678 -0.00000 0.00000 0.00000 0.00000 2.04678 R47 2.65839 0.00000 0.00000 0.00000 0.00000 2.65839 R48 2.04913 0.00000 0.00000 0.00000 0.00000 2.04913 R49 2.65593 -0.00000 0.00000 0.00000 0.00000 2.65593 R50 2.04941 -0.00000 0.00000 -0.00000 -0.00000 2.04941 R51 2.70499 -0.00000 0.00000 -0.00000 -0.00000 2.70499 A1 1.55801 -0.00000 0.00000 -0.00000 -0.00000 1.55801 A2 1.87548 0.00000 0.00000 0.00000 0.00000 1.87548 A3 2.10133 -0.00000 0.00000 -0.00000 -0.00000 2.10133 A4 1.90669 0.00000 0.00000 0.00000 0.00000 1.90669 A5 2.27502 -0.00000 0.00000 -0.00000 -0.00000 2.27502 A6 1.96251 -0.00000 0.00000 -0.00000 -0.00000 1.96251 A7 1.79293 0.00000 0.00000 0.00000 0.00000 1.79293 A8 1.79311 -0.00000 0.00000 -0.00000 -0.00000 1.79311 A9 1.87060 0.00000 0.00000 -0.00000 -0.00000 1.87060 A10 1.90409 -0.00000 0.00000 -0.00000 -0.00000 1.90409 A11 1.93043 0.00000 0.00000 0.00000 0.00000 1.93043 A12 1.91936 0.00000 0.00000 0.00000 0.00000 1.91936 A13 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A14 1.92809 0.00000 0.00000 0.00000 0.00000 1.92809 A15 1.94566 -0.00000 0.00000 0.00000 0.00000 1.94566 A16 1.97983 0.00000 0.00000 0.00000 0.00000 1.97983 A17 1.85171 -0.00000 0.00000 0.00000 0.00000 1.85171 A18 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A19 1.89466 0.00000 0.00000 0.00000 0.00000 1.89466 A20 1.86900 -0.00000 0.00000 -0.00000 -0.00000 1.86900 A21 1.95457 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2.08125 A40 2.04060 -0.00000 0.00000 -0.00000 -0.00000 2.04060 A41 2.16133 0.00000 0.00000 0.00000 0.00000 2.16133 A42 2.13342 0.00000 0.00000 0.00000 0.00000 2.13342 A43 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 A44 2.09011 -0.00000 0.00000 -0.00000 -0.00000 2.09011 A45 1.99850 0.00000 0.00000 0.00000 0.00000 1.99850 A46 2.07744 -0.00000 0.00000 -0.00000 -0.00000 2.07744 A47 2.20724 -0.00000 0.00000 -0.00000 -0.00000 2.20724 A48 2.04635 -0.00000 0.00000 -0.00000 -0.00000 2.04635 A49 2.11148 0.00000 0.00000 0.00000 0.00000 2.11148 A50 2.12536 0.00000 0.00000 -0.00000 -0.00000 2.12536 A51 2.06720 -0.00000 0.00000 -0.00000 -0.00000 2.06720 A52 2.12069 0.00000 0.00000 0.00000 0.00000 2.12069 A53 2.09529 0.00000 0.00000 -0.00000 -0.00000 2.09529 A54 1.92913 -0.00000 0.00000 -0.00000 -0.00000 1.92913 A55 2.14359 0.00000 0.00000 0.00000 0.00000 2.14359 A56 2.21045 -0.00000 0.00000 -0.00000 -0.00000 2.21045 A57 1.92705 0.00000 0.00000 0.00000 0.00000 1.92705 A58 2.10392 -0.00000 0.00000 0.00000 0.00000 2.10392 A59 2.25221 -0.00000 0.00000 -0.00000 -0.00000 2.25221 A60 2.06865 0.00000 0.00000 0.00000 0.00000 2.06865 A61 2.08414 0.00000 0.00000 0.00000 0.00000 2.08414 A62 2.13039 -0.00000 0.00000 -0.00000 -0.00000 2.13039 A63 2.12470 -0.00000 0.00000 -0.00000 -0.00000 2.12470 A64 2.08916 0.00000 0.00000 -0.00000 -0.00000 2.08916 A65 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 A66 2.00289 -0.00000 0.00000 -0.00000 -0.00000 2.00289 A67 2.12317 0.00000 0.00000 0.00000 0.00000 2.12317 A68 2.15712 0.00000 0.00000 -0.00000 -0.00000 2.15712 A69 2.11127 0.00000 0.00000 -0.00000 -0.00000 2.11127 A70 2.10106 0.00000 0.00000 -0.00000 -0.00000 2.10106 A71 2.07085 -0.00000 0.00000 0.00000 0.00000 2.07085 A72 2.11165 0.00000 0.00000 -0.00000 -0.00000 2.11165 A73 2.07520 0.00000 0.00000 0.00000 0.00000 2.07520 A74 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A75 2.09266 0.00000 0.00000 -0.00000 -0.00000 2.09266 A76 2.09768 -0.00000 0.00000 0.00000 0.00000 2.09768 A77 2.09285 0.00000 0.00000 -0.00000 -0.00000 2.09285 A78 2.09223 -0.00000 0.00000 -0.00000 -0.00000 2.09223 A79 2.09860 0.00000 0.00000 0.00000 0.00000 2.09860 A80 2.09236 0.00000 0.00000 -0.00000 -0.00000 2.09236 A81 2.08924 -0.00000 0.00000 -0.00000 -0.00000 2.08924 A82 2.09637 0.00000 0.00000 -0.00000 -0.00000 2.09637 A83 2.09757 0.00000 0.00000 0.00000 0.00000 2.09757 A84 3.14151 0.00000 0.00000 0.00000 0.00000 3.14151 A85 3.14131 0.00000 0.00000 -0.00000 -0.00000 3.14131 D1 0.00675 -0.00000 0.00000 -0.00000 -0.00000 0.00675 D2 3.11220 -0.00000 0.00000 -0.00000 -0.00000 3.11219 D3 -0.00333 0.00000 0.00000 -0.00000 -0.00000 -0.00333 D4 3.13703 0.00000 0.00000 -0.00000 -0.00000 3.13703 D5 -2.79976 -0.00000 0.00000 -0.00000 -0.00000 -2.79976 D6 -0.72222 -0.00000 0.00000 -0.00000 -0.00000 -0.72222 D7 1.40197 0.00000 0.00000 -0.00000 -0.00000 1.40197 D8 3.12296 -0.00000 0.00000 -0.00000 -0.00000 3.12296 D9 -0.00229 0.00000 0.00000 0.00000 0.00000 -0.00229 D10 -0.98722 0.00000 0.00000 0.00000 0.00000 -0.98722 D11 1.10410 0.00000 0.00000 0.00000 0.00000 1.10410 D12 -3.12368 0.00000 0.00000 0.00000 0.00000 -3.12368 D13 2.13414 0.00000 0.00000 0.00000 0.00000 2.13414 D14 -2.05773 -0.00000 0.00000 0.00000 0.00000 -2.05773 D15 -0.00233 0.00000 0.00000 0.00000 0.00000 -0.00233 D16 -0.00248 -0.00000 0.00000 -0.00000 -0.00000 -0.00248 D17 -3.13806 -0.00000 0.00000 -0.00000 -0.00000 -3.13806 D18 -3.12558 0.00000 0.00000 0.00000 0.00000 -3.12558 D19 0.02202 0.00000 0.00000 0.00000 0.00000 0.02202 D20 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00817 D21 -3.11139 0.00000 0.00000 0.00000 0.00000 -3.11139 D22 0.00564 -0.00000 0.00000 -0.00000 -0.00000 0.00564 D23 -3.13497 -0.00000 0.00000 0.00000 0.00000 -3.13497 D24 0.00644 -0.00000 0.00000 -0.00000 -0.00000 0.00644 D25 -3.13949 -0.00000 0.00000 -0.00000 -0.00000 -3.13949 D26 0.00596 0.00000 0.00000 -0.00000 -0.00000 0.00596 D27 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D28 -0.00791 0.00000 0.00000 0.00000 0.00000 -0.00791 D29 3.13813 -0.00000 0.00000 -0.00000 -0.00000 3.13813 D30 -0.92843 0.00000 0.00000 0.00000 0.00000 -0.92843 D31 1.24833 0.00000 0.00000 0.00000 0.00000 1.24833 D32 -2.98791 -0.00000 0.00000 0.00000 0.00000 -2.98791 D33 -2.99609 0.00000 0.00000 0.00000 0.00000 -2.99609 D34 -0.81933 0.00000 0.00000 0.00000 0.00000 -0.81933 D35 1.22762 0.00000 0.00000 0.00000 0.00000 1.22762 D36 1.16586 0.00000 0.00000 0.00000 0.00000 1.16586 D37 -2.94057 0.00000 0.00000 0.00000 0.00000 -2.94057 D38 -0.89362 -0.00000 0.00000 0.00000 0.00000 -0.89362 D39 1.14701 0.00000 0.00000 0.00000 0.00000 1.14701 D40 -0.93945 0.00000 0.00000 0.00000 0.00000 -0.93945 D41 -3.03965 0.00000 0.00000 0.00000 0.00000 -3.03965 D42 -3.08926 0.00000 0.00000 0.00000 0.00000 -3.08926 D43 1.10746 0.00000 0.00000 0.00000 0.00000 1.10746 D44 -0.99273 0.00000 0.00000 0.00000 0.00000 -0.99273 D45 -0.97860 -0.00000 0.00000 0.00000 0.00000 -0.97860 D46 -3.06506 -0.00000 0.00000 0.00000 0.00000 -3.06506 D47 1.11793 -0.00000 0.00000 0.00000 0.00000 1.11793 D48 -3.10301 -0.00000 0.00000 0.00000 0.00000 -3.10301 D49 0.04284 -0.00000 0.00000 0.00000 0.00000 0.04284 D50 1.12294 0.00000 0.00000 0.00000 0.00000 1.12294 D51 -2.01439 0.00000 0.00000 0.00000 0.00000 -2.01439 D52 -0.99302 -0.00000 0.00000 0.00000 0.00000 -0.99302 D53 2.15283 0.00000 0.00000 0.00000 0.00000 2.15283 D54 1.12852 0.00000 0.00000 0.00000 0.00000 1.12852 D55 -0.97684 0.00000 0.00000 0.00000 0.00000 -0.97684 D56 -3.06307 0.00000 0.00000 0.00000 0.00000 -3.06307 D57 -1.08223 -0.00000 0.00000 0.00000 0.00000 -1.08223 D58 3.09560 -0.00000 0.00000 0.00000 0.00000 3.09560 D59 1.00937 -0.00000 0.00000 0.00000 0.00000 1.00937 D60 -3.12120 0.00000 0.00000 0.00000 0.00000 -3.12120 D61 1.05663 0.00000 0.00000 0.00000 0.00000 1.05663 D62 -1.02960 0.00000 0.00000 0.00000 0.00000 -1.02960 D63 1.96069 0.00000 0.00000 0.00000 0.00000 1.96070 D64 -1.22187 -0.00000 0.00000 0.00000 0.00000 -1.22186 D65 -2.13111 0.00000 0.00000 0.00000 0.00000 -2.13110 D66 0.96952 0.00000 0.00000 0.00000 0.00000 0.96952 D67 -0.07614 0.00000 0.00000 0.00000 0.00000 -0.07614 D68 3.02449 -0.00000 0.00000 0.00000 0.00000 3.02449 D69 -0.00167 0.00000 0.00000 0.00000 0.00000 -0.00167 D70 3.14095 0.00000 0.00000 0.00000 0.00000 3.14095 D71 3.13585 0.00000 0.00000 0.00000 0.00000 3.13585 D72 -0.00472 -0.00000 0.00000 -0.00000 -0.00000 -0.00472 D73 -3.14129 -0.00000 0.00000 -0.00000 -0.00000 -3.14129 D74 0.00772 -0.00000 0.00000 -0.00000 -0.00000 0.00772 D75 0.00429 -0.00000 0.00000 -0.00000 -0.00000 0.00429 D76 -3.12988 0.00000 0.00000 0.00000 0.00000 -3.12988 D77 -3.13875 -0.00000 0.00000 0.00000 0.00000 -3.13875 D78 0.00298 -0.00000 0.00000 0.00000 0.00000 0.00298 D79 0.00184 0.00000 0.00000 0.00000 0.00000 0.00184 D80 -3.13961 0.00000 0.00000 0.00000 0.00000 -3.13961 D81 -0.00110 0.00000 0.00000 0.00000 0.00000 -0.00110 D82 -3.14132 0.00000 0.00000 0.00000 0.00000 -3.14132 D83 3.13295 -0.00000 0.00000 0.00000 0.00000 3.13295 D84 -0.00728 -0.00000 0.00000 0.00000 0.00000 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D103 0.00168 -0.00000 0.00000 0.00000 0.00000 0.00168 D104 -3.13656 0.00000 0.00000 0.00000 0.00000 -3.13656 D105 3.13987 0.00000 0.00000 -0.00000 -0.00000 3.13987 D106 -0.00021 0.00000 0.00000 -0.00000 -0.00000 -0.00021 D107 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D108 -3.14131 0.00000 0.00000 -0.00000 -0.00000 -3.14131 D109 -0.00101 0.00000 0.00000 -0.00000 -0.00000 -0.00101 D110 -3.14096 0.00000 0.00000 0.00000 0.00000 -3.14096 D111 3.13729 -0.00000 0.00000 -0.00000 -0.00000 3.13729 D112 -0.00266 -0.00000 0.00000 -0.00000 -0.00000 -0.00267 D113 0.00012 0.00000 0.00000 0.00000 0.00000 0.00012 D114 -3.14075 0.00000 0.00000 0.00000 0.00000 -3.14075 D115 3.14018 0.00000 0.00000 -0.00000 -0.00000 3.14018 D116 -0.00069 -0.00000 0.00000 0.00000 0.00000 -0.00069 D117 -0.00014 -0.00000 0.00000 -0.00000 -0.00000 -0.00014 D118 -3.14138 0.00000 0.00000 0.00000 0.00000 -3.14138 D119 3.13982 -0.00000 0.00000 -0.00000 -0.00000 3.13982 D120 -0.00142 0.00000 0.00000 -0.00000 -0.00000 -0.00142 D121 0.00058 -0.00000 0.00000 0.00000 0.00000 0.00058 D122 -3.14136 -0.00000 0.00000 -0.00000 -0.00000 -3.14136 D123 3.14145 -0.00000 0.00000 0.00000 0.00000 3.14145 D124 -0.00049 -0.00000 0.00000 -0.00000 -0.00000 -0.00049 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.543875D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7664 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7238 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3615 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3493 -DE/DX = 0.0 ! ! R5 R(4,10) 1.416 -DE/DX = 0.0 ! ! R6 R(4,38) 0.9784 -DE/DX = 0.0 ! ! R7 R(5,7) 1.3629 -DE/DX = 0.0 ! ! R8 R(5,12) 1.4586 -DE/DX = 0.0 ! ! R9 R(5,21) 1.347 -DE/DX = 0.0 ! ! R10 R(6,15) 1.3001 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3852 -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) 1.3878 -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) 1.4074 -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) 1.3875 -DE/DX = 0.0 ! ! R44 R(26,45) 1.0843 -DE/DX = 0.0 ! ! R45 R(27,29) 1.3886 -DE/DX = 0.0 ! ! R46 R(27,46) 1.0831 -DE/DX = 0.0 ! ! R47 R(28,30) 1.4068 -DE/DX = 0.0 ! ! R48 R(28,47) 1.0844 -DE/DX = 0.0 ! ! R49 R(29,30) 1.4055 -DE/DX = 0.0 ! ! R50 R(29,48) 1.0845 -DE/DX = 0.0 ! ! R51 R(30,31) 1.4314 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.2676 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.4573 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.3972 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.2455 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3492 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.4434 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7271 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.7375 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.1772 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.0963 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6057 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9711 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.4598 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.4716 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.4781 -DE/DX = 0.0 ! ! A16 A(10,11,15) 113.4358 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.0951 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.9168 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.556 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.086 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.9885 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.2375 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.3186 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.7122 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.2846 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2226 -DE/DX = 0.0 ! ! A27 A(10,13,16) 122.9284 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.8947 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.1765 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.5159 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.713 -DE/DX = 0.0 ! ! A32 A(11,14,37) 109.8838 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8053 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6047 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.2566 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.3699 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.6853 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.9083 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.2471 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9176 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.8353 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.236 -DE/DX = 0.0 ! ! A43 A(13,17,39) 118.0082 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.7545 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5055 -DE/DX = 0.0 ! ! A46 A(6,18,24) 119.0287 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4657 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.247 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.9788 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.7742 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.442 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5066 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0513 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.5309 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8188 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6493 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.4117 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.5458 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.0424 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5249 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4126 -DE/DX = 0.0 ! ! A62 A(19,23,20) 122.0625 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.7364 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.7003 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.5632 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7573 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6485 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.5937 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.9668 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3821 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.6508 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.9888 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.9003 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.1109 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.9005 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.1883 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.9112 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8759 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.2407 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8834 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.7048 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.1131 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1822 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9951 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9839 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3865 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.3156 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.1905 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.7386 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.4144 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.3803 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.3268 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.9325 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.1315 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.5633 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.2604 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9736 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 122.277 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -117.8992 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -0.1333 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.1421 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.7977 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -179.0827 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 1.2618 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.4684 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.2695 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.323 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.6204 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3692 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.8798 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.3416 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) 179.9808 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4531 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8014 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -53.1949 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.524 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -171.1944 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.6632 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.9443 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.3373 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 66.7987 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.4824 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -51.2008 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 65.7187 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -53.8268 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -174.1591 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -177.0015 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 63.453 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -56.8794 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -56.0696 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -175.615 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.0526 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.7895 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 2.4547 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.3398 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -115.416 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.8961 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 123.3481 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.6592 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9689 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.501 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -62.0072 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 177.3648 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 57.8326 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.8317 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.5402 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.992 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 112.3396 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.0076 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -122.1033 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 55.5495 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -4.3624 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 173.2904 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) -0.0955 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) 179.963 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.671 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2705 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) -179.9828 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4425 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2456 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.3291 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8372 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1708 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1056 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8863 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0628 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9844 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.5047 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4169 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) -0.0233 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.9447 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.9151 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) -0.0063 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -177.3725 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 2.6564 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 2.6915 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -177.2795 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9848 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0979 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) 0.0071 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9102 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.9654 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.118 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1119 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.8047 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.8749 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.3172 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.0965 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.7114 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.9011 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.0119 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.0709 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) -179.9839 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.0577 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.964 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.7535 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.1527 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0069 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.9515 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9189 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0395 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0082 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.988 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.8983 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.0815 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0334 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9868 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) 179.9919 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0283 -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 0.334173D+01 0.849384D+01 0.283324D+02 x -0.215228D+01 -0.547054D+01 -0.182478D+02 y -0.135566D+01 -0.344573D+01 -0.114937D+02 z 0.216728D+01 0.550867D+01 0.183749D+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 0.375680D+03 0.556700D+02 0.619412D+02 aniso 0.283543D+03 0.420167D+02 0.467499D+02 xx 0.506837D+03 0.751055D+02 0.835661D+02 yx 0.520612D+02 0.771468D+01 0.858374D+01 yy 0.240557D+03 0.356469D+02 0.396625D+02 zx -0.418984D+02 -0.620870D+01 -0.690811D+01 zy -0.677862D+02 -0.100449D+02 -0.111764D+02 zz 0.379645D+03 0.562575D+02 0.625949D+02 ---------------------------------------------------------------------- Dipole orientation: 16 4.74408663 -1.28371542 3.58488941 9 -2.59780054 0.46531116 7.36495369 9 -11.36204921 -0.89808859 7.70168273 8 -2.88734181 -0.24737277 -0.70461781 7 -2.75268523 4.69493353 1.87586344 7 2.79212700 -2.01647089 -0.81244440 7 -3.87001735 4.94214691 -0.43134926 7 -5.12444822 8.09295854 2.17193364 7 9.94468778 -2.17400898 -13.34529195 6 -2.33820079 -0.00954493 1.90351169 6 -0.47542175 -2.21286917 2.61245845 6 -1.04872747 2.58827626 2.38176291 6 -4.77194332 -0.24714041 3.49012981 6 -1.52991877 -4.80151829 1.80317110 6 2.15718635 -1.86024008 1.55575659 6 -4.80127067 -0.00123128 6.12143166 6 -7.10307725 -0.73907588 2.33740798 6 5.36025554 -1.67182689 -1.18333599 6 -6.96887268 -0.20678352 7.58314699 6 -9.33602444 -0.96358208 3.72037862 6 -3.52966612 6.58666713 3.39137228 6 6.71658617 -1.25180469 0.99262403 6 -9.22416689 -0.68940260 6.32775022 6 6.37820149 -1.77803293 -3.77450860 6 -5.27530315 6.99943176 -0.14702857 6 8.98164986 -1.54533390 -4.26539237 6 4.72331167 -2.11909383 -5.82679610 6 9.90653913 -1.64487194 -6.71692403 6 5.62685364 -2.22268496 -8.28817421 6 8.23105374 -1.98513131 -8.75260515 6 9.17589694 -2.08956536 -11.28506410 1 -0.31182149 -2.18425738 4.67124775 1 0.58013708 2.75966939 1.12711825 1 -0.42155748 2.76283256 4.33405032 1 -1.68151450 -4.91006471 -0.24952663 1 -3.39670554 -5.11928923 2.62616006 1 -0.27200441 -6.30654305 2.45167472 1 -3.52582027 1.38671048 -1.28827684 1 -7.14158600 -0.96075430 0.30312414 1 -6.89137198 0.00280829 9.61748377 1 -11.12810749 -1.34513167 2.80513824 1 -2.89131955 6.79288020 5.32029692 1 8.71910538 -0.92997200 1.21708987 1 -6.43234061 7.72578284 -1.66631624 1 10.30798736 -1.28945710 -2.72455897 1 2.71754663 -2.29886337 -5.46084931 1 11.91729865 -1.46400617 -7.06774446 1 4.33024846 -2.48494106 -9.85346206 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.334173D+01 0.849384D+01 0.283324D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.334173D+01 0.849384D+01 0.283324D+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 0.375680D+03 0.556700D+02 0.619412D+02 aniso 0.283543D+03 0.420167D+02 0.467499D+02 xx 0.408486D+03 0.605314D+02 0.673503D+02 yx -0.224828D+01 -0.333161D+00 -0.370692D+00 yy 0.211160D+03 0.312908D+02 0.348157D+02 zx -0.590178D+02 -0.874554D+01 -0.973072D+01 zy 0.237746D+02 0.352303D+01 0.391990D+01 zz 0.507392D+03 0.751877D+02 0.836576D+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,0.7646289159,-1.778962 6762,2.5716318048\F,-3.5779525098,-1.1415344939,1.742135329\F,-7.04922 32033,-1.1282261279,-1.4220318058\O,-0.8825609001,0.2755860176,-1.2789 958983\N,-2.1232251842,2.0646007661,0.7134948878\N,1.5517681196,-1.020 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